Version2.0
2020-07-18T13:30:27Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
29-Apr-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(=O)c1ccc(c(c1)F)N2CCN(CC2)CC(=O)NN3C(=O)[C@@](NC3=O)(C)CCc4ccccc4 C35269346
RHF
6-31G(d)
(6D,7F)
CC(=O)c1ccc(c(c1)F)N2CCN(CC2)CC(=O)NN3C(=O)[C@@](NC3=O)(C)CCc4ccccc4
C01[X(C26H30F1N5O4)]
192
C1
600
O=C(NN1C(=O)N[C@](C1=O)(C)CCc1ccccc1)CN1CCN(CC1)c1ccc(cc1F)C(=O)C
O=C(NN1C(=O)N[C@](C1=O)(C)CCc1ccccc1)CN1CCN(CC1)c1ccc(cc1F)C(=O)C
CC(=O)c1ccc(N2CCN(CC2)CC(=O)NN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)c(F)c1
InChIKey=SDIJIHALTCXKCZ-AREMUKBSSA-N
InChI=1S/C26H30FN5O4/c1-18(33)20-8-9-22(21(27)16-20)31-14-12-30(13-15-31)17-23(34)29-32-24(35)26(2,28-25(32)36)11-10-19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,28,36)(H,29,34)/t26-/m1/s1
InChI=1/C26H30FN5O4/c1-18(33)20-8-9-22(21(27)16-20)31-14-12-30(13-15-31)17-23(34)29-32-24(35)26(2,28-25(32)36)11-10-19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,28,36)(H,29,34)/t26-/m1/s1/f/h28-29H
CC(=O)c1ccc(c(c1)F)N2CCN(CC2)CC(=O)NN3C(=O)[C@@](NC3=O)(C)CCc4ccccc4
C01[X(C26H30F1N5O4)]
192
C01
600
O=C(NN1C(=O)N[C@](C1=O)(C)CCc1ccccc1)CN1CCN(CC1)c1ccc(cc1F)C(=O)C
O=C(NN1C(=O)N[C@](C1=O)(C)CC[C]1[CH][CH][CH][CH][CH]1)CN1CC[N@](CC1)[C]1[CH][CH][C]([CH][C]1F)C(=O)C
CC(=O)[C]1[CH][CH][C]([C](F)[CH]1)N2CCN(CC2)CC(=O)NN3C(=O)N[C@](C)(CC[C]4[CH][CH][CH][CH][CH]4)C3=O
InChIKey=SDIJIHALTCXKCZ-AREMUKBSSA-N
InChI=1S/C26H30FN5O4/c1-18(33)20-8-9-22(21(27)16-20)31-14-12-30(13-15-31)17-23(34)29-32-24(35)26(2,28-25(32)36)11-10-19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,28,36)(H,29,34)/t26-/m1/s1
InChI=1/C26H30FN5O4/c1-18(33)20-8-9-22(21(27)16-20)31-14-12-30(13-15-31)17-23(34)29-32-24(35)26(2,28-25(32)36)11-10-19-6-4-3-5-7-19/h3-9,16H,10-15,17H2,1-2H3,(H,28,36)(H,29,34)/t26-/m1/s1/f/h28-29H
3560.9328026055
-1673.2056688
1-A
41142.3958
131
469
600
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11.29998
-3.6397 -0.8486 0.8147
3.8251
|XX|YY|ZZ|XY|XZ|YZ|
-211.8262 -201.6769 -213.8692 -7.3954 16.3126 15.1862
|XX|YY|ZZ|XY|XZ|YZ|
-2.7021 7.4472 -4.7451 -7.3954 16.3126 15.1862
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-588.3822 2.2043 25.9546 11.4855 -7.4590 228.3358 30.4712 -1.3273 -15.1149 27.9068
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-55829.6020 -2373.2267 -1337.1684 -279.8203 3636.3114 -80.0744 65.3319 -106.6546 21.7819 -8740.3462 -8963.5927 -663.7342 389.1232 205.6266 17.7130
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495.22818
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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|
6.8884 10.7033 17.6784 24.0863 24.5876 29.5605 39.3050 48.2929 55.2764 62.8016 68.8820 84.2071 95.1525 108.9284 120.1041 134.6148 158.4100 171.0886 176.1572 182.6588 187.7755 210.5854 217.6859 237.7956 269.0472 275.2745 285.7388 294.7211 303.0704 333.2574 340.8915 347.0977 350.3593 380.2423 381.4223 393.4512 416.9111 422.7199 433.1299 451.1653 455.6089 466.7174 471.6860 488.5431 491.8600 522.4298 550.1313 553.5457 557.8699 590.6561 604.4516 625.5549 639.6749 659.4924 665.0102 681.5181 686.2297 700.4881 718.2118 763.6675 764.9092 781.2041 783.4475 817.6475 825.8809 827.6540 835.9441 844.3418 848.6736 872.5105 895.4521 904.5210 947.1433 957.1747 964.6611 979.6145 986.5597 1000.6546 1026.7100 1035.9892 1037.2945 1058.0005 1059.0961 1071.8626 1079.8943 1090.1459 1098.9805 1114.3285 1117.5636 1118.8830 1121.2071 1126.5413 1131.5859 1138.3219 1147.0366 1157.2122 1178.6581 1187.8339 1189.1287 1190.6810 1217.5481 1245.4849 1249.9638 1259.0975 1264.2329 1279.1493 1281.0043 1301.5593 1302.1991 1321.6452 1323.0442 1328.4588 1337.5373 1342.3311 1346.2156 1353.9787 1365.2060 1372.4692 1393.5336 1406.4048 1420.9073 1431.0327 1447.6123 1454.0266 1468.3292 1469.8451 1486.7935 1490.5998 1510.4844 1539.7749 1543.9126 1549.0718 1565.4791 1566.0321 1573.5525 1575.1664 1581.1312 1598.3207 1617.3963 1621.6178 1625.1176 1626.3736 1627.8179 1636.5937 1640.4008 1642.4045 1648.5295 1650.3048 1650.4727 1658.0325 1665.3769 1671.7369 1687.4821 1692.4196 1767.1655 1785.8541 1812.1588 1821.6033 1992.8779 2007.3780 2014.2266 2072.1000 3120.2906 3123.9902 3135.0544 3199.5430 3205.5376 3212.9686 3215.4121 3221.9314 3224.7715 3233.0995 3248.5931 3249.9726 3263.7588 3268.2517 3275.4776 3278.8058 3292.2231 3299.3857 3306.7427 3329.3969 3346.8029 3348.3996 3362.9779 3373.8825 3387.3273 3391.9160 3409.3278 3419.4577 3872.3594 3885.7913
6.3575 5.8517 5.4306 4.9456 5.2464 6.6265 5.1753 3.5271 6.0830 4.5939 4.5683 5.6866 5.4317 5.8040 4.2785 4.6845 6.3680 4.2891 5.7489 2.8178 1.2485 4.8338 4.3130 4.8256 1.7931 1.9410 2.4009 2.2953 3.7290 2.5563 2.5828 3.3551 2.4968 2.9322 3.2324 5.6708 4.2893 4.2948 3.5921 2.3789 2.9196 2.5198 1.9130 2.3952 3.5249 3.0276 5.0338 3.3800 3.4175 3.2634 4.8337 6.4298 3.9111 3.3576 4.3424 6.3313 4.3585 4.3004 2.9293 3.4303 4.5218 2.0087 5.7453 3.5470 2.8895 4.0267 1.4238 4.3494 2.5313 7.3382 3.2466 3.3325 1.5235 1.2487 1.4209 3.7585 3.6200 1.4232 3.5405 1.4904 2.9142 2.1126 1.8924 3.7445 1.6806 6.1240 1.3638 1.6902 2.1329 1.7651 2.0600 1.5796 2.2405 2.7694 2.4123 1.8572 1.7462 2.3042 1.7811 1.6663 2.1357 2.4253 1.6734 2.9316 3.1602 3.1488 2.9772 2.4235 1.1936 2.3926 2.1195 2.5146 2.7145 1.9809 1.2688 2.8167 1.8783 1.6038 1.5010 1.3611 2.1443 2.7504 1.4583 1.2530 2.1282 1.5749 1.4582 1.2388 1.2787 1.5752 1.4317 1.4077 1.5700 1.2797 2.8107 1.7896 1.6559 1.6361 1.0518 2.0859 1.0473 1.0980 1.1485 3.3691 1.1030 1.0912 1.0880 1.1006 1.1019 1.1189 1.1086 2.1961 3.2462 1.8296 7.8113 5.2000 5.3028 6.3057 11.5831 11.2717 11.5360 11.7627 1.0727 1.0737 1.0732 1.0650 1.0648 1.0587 1.0392 1.0449 1.0592 1.0887 1.0901 1.1005 1.1007 1.1016 1.1013 1.1042 1.1041 1.0901 1.1044 1.1023 1.0874 1.0898 1.0915 1.0954 1.0989 1.0915 1.0924 1.0945 1.0796 1.0795
0.0002 0.0004 0.0010 0.0017 0.0019 0.0034 0.0047 0.0048 0.0110 0.0107 0.0128 0.0238 0.0290 0.0406 0.0364 0.0500 0.0941 0.0740 0.1051 0.0554 0.0259 0.1263 0.1204 0.1608 0.0765 0.0867 0.1155 0.1175 0.2018 0.1673 0.1768 0.2382 0.1806 0.2498 0.2771 0.5172 0.4393 0.4522 0.3970 0.2853 0.3571 0.3234 0.2508 0.3368 0.5024 0.4869 0.8976 0.6102 0.6266 0.6708 1.0405 1.4825 0.9429 0.8604 1.1315 1.7326 1.2093 1.2433 0.8903 1.1787 1.5588 0.7223 2.0777 1.3972 1.1612 1.6252 0.5862 1.8269 1.0742 3.2914 1.5338 1.6064 0.8052 0.6741 0.7790 2.1251 2.0759 0.8396 2.1989 0.9425 1.8474 1.3933 1.2507 2.5347 1.1547 4.2880 0.9705 1.2366 1.5695 1.3019 1.5258 1.1811 1.6903 2.1143 1.8700 1.4654 1.4293 1.9155 1.4839 1.3919 1.8653 2.2167 1.5405 2.7382 2.9759 3.0355 2.8785 2.4190 1.1925 2.4623 2.1859 2.6147 2.8612 2.1030 1.3548 3.0423 2.0626 1.7799 1.7174 1.5862 2.5507 3.3185 1.8006 1.5607 2.7034 2.0047 1.8993 1.6216 1.7189 2.2005 2.0107 1.9902 2.2670 1.8492 4.1004 2.6161 2.4391 2.4626 1.6211 3.2317 1.6296 1.7112 1.7930 5.3167 1.7488 1.7342 1.7420 1.7660 1.7685 1.8123 1.8116 3.6160 5.4464 3.0875 14.3723 9.7711 10.2600 12.3279 27.1043 26.7608 27.5755 29.7564 6.1537 6.1740 6.2149 6.4238 6.4462 6.4390 6.3305 6.3906 6.4898 6.7047 6.7780 6.8485 6.9080 6.9327 6.9615 6.9942 7.0510 6.9920 7.1149 7.1992 7.1764 7.1988 7.2732 7.3463 7.4287 7.3991 7.4814 7.5399 9.5382 9.6038
0.0658 0.0763 0.1248 0.3165 0.4878 0.3470 0.8129 5.6666 0.9366 0.4870 1.7306 1.0327 1.6787 5.6667 1.5040 3.0757 0.8363 1.6201 6.9535 4.6086 1.0257 0.5974 9.5871 1.3525 0.6714 1.8299 0.8052 6.6235 4.3233 7.0013 16.7534 17.6752 6.6115 2.1471 7.1920 6.8515 1.2062 8.1827 1.7578 29.3176 0.0584 27.1030 80.5931 154.8318 40.5331 0.9456 8.1692 1.7812 2.6859 0.1083 16.6166 8.2132 9.4332 11.4261 17.7971 0.0506 26.2268 10.5306 19.2478 12.0892 8.2700 22.0718 20.9239 1.1965 40.5457 4.6365 2.8426 9.7014 10.3840 52.3841 7.6258 6.1283 0.5660 0.0144 15.5739 26.9493 39.6419 19.9077 5.8581 2.9293 9.9140 27.7122 5.9048 14.2800 5.1471 0.2713 0.0070 4.1730 38.4273 12.4552 2.0180 2.6662 3.8872 19.5889 13.3814 1.2651 6.1577 1.0840 0.2590 0.1808 0.3852 89.9745 3.3805 72.9133 75.8219 60.5073 69.1408 13.1842 0.7450 9.0181 16.8138 56.5869 154.8014 16.8000 3.5843 148.1472 13.5335 2.6190 25.4845 11.9743 117.5928 212.9655 68.2858 2.3885 69.7469 56.5152 15.5851 2.0155 2.5607 8.6164 12.7301 48.5532 44.5837 23.8098 33.9210 13.9613 12.8450 3.0357 7.7074 8.6472 9.3936 2.1367 0.0838 252.7314 5.5784 5.5994 23.2765 1.5902 0.2885 13.1148 3.3758 15.6051 65.6822 98.8383 53.4468 2.0953 8.6210 26.4288 279.9518 236.9391 981.2441 84.0985 23.2684 20.8676 133.4771 24.0952 35.0159 14.1512 4.1325 35.9686 8.3877 3.3748 70.5118 11.9465 40.8495 37.3488 14.9193 25.4500 29.1641 22.6461 14.9875 17.0108 13.1157 6.7000 9.2820 47.1176 27.7495 5.4968 2.2288 1.7978 51.8231 63.9128
0.5409 0.3586 7.5744 4.0012 1.0857 1.0563 0.9008 0.5898 1.8562 0.3859 1.5940 1.9825 0.7568 1.9550 0.3925 1.0223 0.8992 1.1769 1.3633 0.7338 0.0984 0.7364 0.2498 1.9980 0.9710 0.5293 1.3594 0.2092 1.3677 0.9837 1.5371 0.9230 1.3843 0.2304 0.1264 0.7330 1.0459 0.4288 2.9997 1.0624 0.0549 0.9326 0.4669 1.6099 0.7518 1.8881 0.7839 0.0590 2.2416 0.7781 1.7765 6.9406 0.6468 0.4907 2.2554 4.9871 4.0863 6.6693 0.8729 3.5168 10.0919 0.4620 4.0749 31.0976 7.2963 0.3012 0.5840 2.4742 2.5516 1.0200 5.1098 15.3645 3.3079 2.8612 1.3985 2.4317 5.2445 1.0697 3.3660 0.6836 0.8838 1.9512 3.9014 6.0646 6.6100 27.0888 0.0152 0.1482 3.9178 1.7734 6.9023 4.0731 10.7689 6.1718 25.0036 4.0758 1.9295 2.2613 7.5434 0.0959 1.7104 8.6271 6.3231 1.6016 1.4159 0.7999 3.2668 9.5487 3.9362 7.7902 10.9670 2.0807 1.5556 12.5407 10.6201 0.8735 6.6830 2.1235 11.0784 5.4397 8.5718 46.4910 13.7665 8.5574 5.8362 3.7449 25.3172 1.4816 3.5820 3.7142 0.3536 5.8098 1.1738 0.9256 1.5337 2.2326 2.5718 8.8044 11.5227 0.8670 22.1998 23.3755 3.0809 3.0247 23.6045 16.0419 5.5207 5.2795 1.8684 2.4792 20.7493 0.4072 0.3753 2.8031 15.0379 8.3889 36.3931 220.7157 58.6993 4.3714 1.7354 11.7958 16.3964 8.4522 149.6255 19.5191 55.5136 36.2134 97.5117 92.9863 81.7785 17.2021 124.5614 52.3099 67.6106 64.9875 44.5264 9.2689 58.4969 103.7135 56.2785 124.0119 11.2196 82.3957 105.3643 42.7934 281.5209 49.4898 75.7319 88.4713 57.3871 60.7245
0.7493 0.7480 0.7497 0.7491 0.7430 0.7499 0.7372 0.7493 0.6770 0.7496 0.7494 0.7395 0.6726 0.7450 0.6790 0.5741 0.1487 0.2795 0.5724 0.7318 0.5824 0.4980 0.5418 0.7404 0.7136 0.7218 0.4074 0.5104 0.4827 0.6664 0.6627 0.7072 0.7479 0.7439 0.5957 0.5666 0.6364 0.4751 0.2901 0.7482 0.7495 0.7500 0.7247 0.6888 0.1213 0.7500 0.5283 0.7410 0.4518 0.7336 0.6971 0.3960 0.5335 0.7481 0.2757 0.7496 0.2931 0.1653 0.7401 0.7034 0.1926 0.4863 0.5803 0.1157 0.2310 0.6898 0.7262 0.1992 0.2531 0.6170 0.3013 0.0734 0.6311 0.7496 0.7500 0.4147 0.2599 0.7495 0.3090 0.7338 0.6628 0.1718 0.7130 0.0761 0.5466 0.1133 0.6165 0.7154 0.5866 0.6598 0.4112 0.5679 0.0584 0.2629 0.4096 0.7499 0.7295 0.7153 0.1228 0.6143 0.5403 0.1165 0.6933 0.5264 0.7489 0.5294 0.7060 0.7456 0.7334 0.1652 0.4813 0.6312 0.3045 0.6648 0.7371 0.6291 0.4136 0.7356 0.1005 0.3936 0.4604 0.2127 0.3840 0.6768 0.7454 0.3315 0.5411 0.7385 0.7033 0.2680 0.7037 0.4026 0.6523 0.7281 0.7380 0.6927 0.7435 0.3343 0.7028 0.7038 0.7498 0.6473 0.7456 0.4055 0.7430 0.6798 0.7439 0.7107 0.7118 0.5140 0.7005 0.6832 0.5551 0.6504 0.4374 0.7499 0.5907 0.4293 0.3027 0.7380 0.5391 0.2759 0.3122 0.6776 0.1741 0.2782 0.1366 0.2053 0.0103 0.0528 0.0229 0.3996 0.2982 0.7062 0.5797 0.3680 0.7500 0.3348 0.7495 0.2921 0.7472 0.5325 0.1134 0.7500 0.5646 0.7500 0.1130 0.4556 0.2763 0.1896 0.1844 0.2481
0.8567 0.8558 0.8570 0.8565 0.8526 0.8571 0.8487 0.8567 0.8074 0.8569 0.8567 0.8502 0.8043 0.8538 0.8088 0.7294 0.2590 0.4369 0.7281 0.8451 0.7361 0.6649 0.7028 0.8508 0.8328 0.8384 0.5789 0.6758 0.6511 0.7998 0.7971 0.8285 0.8557 0.8532 0.7466 0.7233 0.7778 0.6442 0.4497 0.8560 0.8568 0.8571 0.8404 0.8157 0.2164 0.8571 0.6913 0.8513 0.6224 0.8463 0.8215 0.5673 0.6958 0.8559 0.4322 0.8569 0.4534 0.2836 0.8507 0.8259 0.3230 0.6543 0.7344 0.2074 0.3753 0.8164 0.8414 0.3323 0.4040 0.7631 0.4631 0.1368 0.7738 0.8569 0.8571 0.5862 0.4126 0.8568 0.4721 0.8465 0.7972 0.2932 0.8325 0.1415 0.7068 0.2036 0.7628 0.8341 0.7395 0.7950 0.5828 0.7244 0.1103 0.4163 0.5812 0.8571 0.8436 0.8340 0.2187 0.7611 0.7016 0.2087 0.8189 0.6898 0.8564 0.6923 0.8277 0.8543 0.8462 0.2836 0.6499 0.7739 0.4668 0.7987 0.8487 0.7723 0.5852 0.8477 0.1827 0.5649 0.6305 0.3508 0.5549 0.8073 0.8541 0.4979 0.7022 0.8496 0.8258 0.4227 0.8261 0.5741 0.7896 0.8426 0.8493 0.8185 0.8529 0.5011 0.8255 0.8262 0.8570 0.7859 0.8543 0.5770 0.8526 0.8094 0.8531 0.8309 0.8316 0.6790 0.8239 0.8118 0.7139 0.7882 0.6086 0.8571 0.7427 0.6007 0.4647 0.8493 0.7005 0.4325 0.4758 0.8078 0.2966 0.4353 0.2404 0.3407 0.0203 0.1003 0.0448 0.5710 0.4593 0.8278 0.7340 0.5380 0.8571 0.5017 0.8568 0.4521 0.8553 0.6950 0.2037 0.8571 0.7217 0.8571 0.2030 0.6260 0.4329 0.3188 0.3113 0.3975
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
6 6 8 6 6 6 6 6 6 9 7 6 6 7 6 6 6 6 8 7 7 6 8 6 7 6 8 6 6 6 6 6 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
12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 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
4669.2956 73050.8932 74422.3823
1.00000 -0.00208 0.00033 0.00206 0.99839 0.05670 -0.00045 -0.05670 0.99839
1
0.01855 0.00119 0.00116
0.38651 0.02471 0.02425
9.91 15.40 25.44 34.65 35.38 42.53 56.55 69.48 79.53 90.36 99.11 121.16 136.90 156.72 172.80 193.68 227.92 246.16 253.45 262.81 270.17 302.99 313.20 342.13 387.10 396.06 411.11 424.04 436.05 479.48 490.47 499.40 504.09 547.08 548.78 566.09 599.84 608.20 623.18 649.13 655.52 671.50 678.65 702.90 707.68 751.66 791.52 796.43 802.65 849.82 869.67 900.03 920.35 948.86 956.80 980.55 987.33 1007.85 1033.35 1098.75 1100.53 1123.98 1127.21 1176.41 1188.26 1190.81 1202.74 1214.82 1221.05 1255.35 1288.36 1301.40 1362.73 1377.16 1387.93 1409.45 1419.44 1439.72 1477.21 1490.56 1492.44 1522.23 1523.80 1542.17 1553.73 1568.48 1581.19 1603.27 1607.92 1609.82 1613.17 1620.84 1628.10 1637.79 1650.33 1664.97 1695.83 1709.03 1710.89 1713.12 1751.78 1791.97 1798.42 1811.56 1818.95 1840.41 1843.08 1872.65 1873.57 1901.55 1903.57 1911.36 1924.42 1931.32 1936.90 1948.07 1964.23 1974.68 2004.98 2023.50 2044.37 2058.94 2082.79 2092.02 2112.60 2114.78 2139.16 2144.64 2173.25 2215.39 2221.35 2228.77 2252.38 2253.17 2263.99 2266.31 2274.90 2299.63 2327.07 2333.15 2338.18 2339.99 2342.07 2354.69 2360.17 2363.05 2371.87 2374.42 2374.66 2385.54 2396.11 2405.26 2427.91 2435.01 2542.56 2569.45 2607.29 2620.88 2867.31 2888.17 2898.02 2981.29 4489.40 4494.73 4510.64 4603.43 4612.05 4622.75 4626.26 4635.64 4639.73 4651.71 4674.00 4675.99 4695.82 4702.29 4712.68 4717.47 4736.77 4747.08 4757.67 4790.26 4815.30 4817.60 4838.58 4854.26 4873.61 4880.21 4905.26 4919.84 5571.46 5590.79
0.581074
0.612757
0.613701
0.511046
-1672.624595
-1672.592912
-1672.591968
-1672.694622
3.443032D-04
MUNgauss
RevisionA2.0
retrievium
18-Jul-2020
DUDE CC(=O)c1ccc(c(c1)F)N2CCN(CC2)CC(=O)NN3C(=O)[C@@](NC3=O)(C)CCc4ccccc4 C35269346
RHF
6-31G(d)
(6D,10F)
C1
495.228183
|X|Y|Z|
42.996490 32.999950 195.460199
65.213104
28
|36.858105|
|12.585792|36.858105|
|8.077531|15.947099|73.516695|
|7.329874|12.681949|14.448238|36.858105|
|4.935653|7.656228|12.191873|13.704362|36.858105|
|3.807533|5.056943|8.142362|7.922739|13.782181|36.858105|
|3.634330|4.417758|6.770642|6.777953|7.874755|13.706164|36.858105|
|4.369934|5.033807|7.156760|7.975657|6.949928|8.049950|13.733346|36.858105|
|6.385873|7.518886|9.401709|13.706391|7.951074|6.896206|7.852314|13.842594|36.858105|
|3.718787|3.922919|5.737881|5.302111|4.676213|5.307472|8.119542|14.291839|8.202514|97.533100|
|2.870066|3.323909|5.302811|4.503350|5.140957|7.851007|13.414875|7.697035|5.092216|15.173144|53.358707|
|2.612385|2.929545|4.695904|3.782234|4.108296|5.524718|7.835694|6.094017|4.328106|13.807830|17.771959|36.858105|
|2.169531|2.401324|3.949312|2.952271|3.230123|4.146529|5.108732|4.175684|3.244167|9.666641|10.665326|12.535167|36.858105|
|2.051302|2.238690|3.677102|2.717963|2.918641|3.656894|4.519084|3.856672|3.018964|9.308562|9.170383|7.807945|13.099443|53.358707|
|2.169642|2.401018|3.948226|2.951971|3.227660|4.141984|5.109670|4.180378|3.246137|9.690150|10.670680|6.693706|7.944273|17.857614|36.858105|
|2.612846|2.929199|4.694241|3.781928|4.103208|5.513536|7.839672|6.110347|4.333598|13.882636|17.792492|7.889205|6.692156|10.630984|12.527213|36.858105|
|1.777390|1.921560|3.201968|2.264682|2.424760|2.927709|3.398320|2.988772|2.460155|7.134944|6.180533|5.093171|7.900136|18.070506|7.943465|5.103873|36.858105|
|1.660653|1.768016|2.943777|2.051289|2.153856|2.528328|2.914352|2.668019|2.239982|6.501369|5.002485|4.370016|6.243358|10.501171|5.086555|3.908505|12.529649|36.858105|
|1.711116|1.803345|2.978054|2.091180|2.159051|2.509704|2.940106|2.767995|2.319733|6.932146|4.946922|4.509615|5.967660|9.197591|4.537833|3.785077|7.883124|16.022047|73.516695|
|1.489662|1.582449|2.662803|1.806343|1.901640|2.195021|2.450839|2.251813|1.939234|5.384336|4.057471|3.408431|4.565226|7.064184|3.959392|3.130928|7.886297|13.805008|15.096206|53.358707|
|1.390663|1.461469|2.460402|1.648141|1.713867|1.942467|2.155994|2.025242|1.771153|4.877058|3.459319|2.902606|3.637823|5.394785|3.162806|2.641853|5.195170|8.129873|12.766470|19.101540|53.358707|
|1.355531|1.421105|2.398022|1.592636|1.652137|1.856456|2.042781|1.929802|1.704316|4.622027|3.221517|2.744558|3.353290|4.651852|2.757862|2.386276|4.140590|5.952214|10.580707|10.788553|18.821285|36.858105|
|1.375164|1.449841|2.455395|1.625580|1.698078|1.911262|2.084406|1.951277|1.726743|4.614452|3.281579|2.829972|3.476964|4.583483|2.717475|2.370575|3.977136|5.388273|9.472139|9.117463|11.313176|16.091322|73.516695|
|1.274045|1.321012|2.226940|1.465520|1.501900|1.663448|1.827348|1.759588|1.572862|4.248326|2.820740|2.366125|2.758023|3.864272|2.367593|2.104051|3.288438|4.416493|8.349586|7.147899|11.143678|12.464273|13.928613|36.858105|
|1.267086|1.310444|2.204315|1.454908|1.486606|1.647537|1.819827|1.758979|1.568440|4.279930|2.818169|2.321532|2.700397|3.954816|2.451718|2.156741|3.426309|4.577354|8.475200|7.437789|11.811384|8.261906|9.776901|13.042488|53.358707|
|1.339656|1.394372|2.341434|1.562272|1.606187|1.801122|2.004885|1.917235|1.688466|4.672742|3.166706|2.602057|3.119240|4.760066|2.898243|2.468667|4.366716|6.168519|10.672119|10.772702|18.545006|8.247598|9.819785|8.098648|19.152995|36.858105|
|1.350093|1.403171|2.352176|1.573434|1.614085|1.810375|2.023133|1.940408|1.705915|4.753236|3.199170|2.570786|3.049225|4.858560|3.036030|2.562771|4.470045|5.828398|9.779909|9.246474|11.297130|5.538347|7.480888|5.432461|11.277422|16.022140|73.516695|
|1.323585|1.362783|2.285539|1.509867|1.531902|1.686848|1.865595|1.822602|1.633165|4.446394|2.848152|2.426844|2.748951|3.763119|2.297524|2.097504|3.045529|4.020444|8.254697|5.808181|7.736499|7.675821|11.134968|12.421698|10.464702|5.701469|7.749229|36.858105|
|1.165173|1.207742|2.050270|1.327349|1.363355|1.496899|1.618971|1.557052|1.409277|3.710833|2.465636|2.033513|2.334069|3.229473|2.038506|1.827795|2.715340|3.399150|6.165088|5.526755|7.588513|7.621665|11.195896|12.392875|10.426533|5.453635|7.366196|7.407325|36.858105|
|1.092674|1.124133|1.908830|1.225699|1.249509|1.358388|1.465299|1.424975|1.301736|3.404680|2.201442|1.794095|2.009296|2.793894|1.798860|1.638566|2.295583|2.779524|5.111884|4.313014|5.547295|4.879190|7.512915|7.362397|8.348018|4.360160|6.361987|6.044813|12.405478|36.858105|
|1.013772|1.043559|1.781423|1.130818|1.155408|1.249287|1.333702|1.294386|1.191544|3.063979|1.988474|1.603211|1.782331|2.462409|1.611403|1.474592|2.010269|2.356322|4.251714|3.646942|4.452753|3.794465|6.222609|4.859876|5.820251|3.387499|5.171972|4.178902|7.539266|12.575793|36.858105|
|0.969369|0.998801|1.709220|1.080292|1.105976|1.194738|1.270503|1.230254|1.134601|2.902278|1.893112|1.508734|1.677916|2.341703|1.551093|1.413910|1.922697|2.213533|3.921317|3.453284|4.134778|3.343598|5.461276|4.040680|5.250066|3.189655|5.018721|3.393204|5.674241|7.540032|13.703964|36.858105|
|0.911579|0.939209|1.613271|1.010900|1.035881|1.113818|1.176008|1.138368|1.056033|2.669340|1.740959|1.378118|1.521287|2.110708|1.413192|1.295676|1.717730|1.937955|3.416358|2.988116|3.459907|2.767244|4.663585|3.172308|4.117899|2.616508|4.209957|2.767355|4.170534|5.007097|7.891017|13.751504|36.858105|
|0.893123|0.919469|1.581854|0.986614|1.010313|1.082481|1.138886|1.103928|1.028127|2.581007|1.677102|1.330522|1.458938|2.000784|1.340286|1.238082|1.610847|1.809421|3.211942|2.753323|3.148008|2.562197|4.432466|2.897467|3.645526|2.334746|3.750392|2.623304|3.758508|4.420756|6.816692|7.933372|13.752098|36.858105|
|0.927030|0.953556|1.637795|1.024116|1.047035|1.121948|1.183052|1.148883|1.069330|2.691081|1.741265|1.393079|1.525017|2.073096|1.377741|1.277413|1.660158|1.883537|3.383439|2.846467|3.279255|2.746970|4.808438|3.156708|3.818248|2.407188|3.810165|2.937312|4.175569|5.007514|7.890956|6.894137|7.960088|13.752223|36.858105|
|0.987964|1.016062|1.738390|1.096422|1.119540|1.204751|1.279364|1.243516|1.151095|2.930197|1.893475|1.528364|1.682882|2.290712|1.504636|1.390298|1.843070|2.133564|3.871788|3.239954|3.836680|3.307967|5.697306|4.008550|4.668525|2.831258|4.379382|3.721379|5.686662|7.541534|13.704413|7.975815|6.894379|7.933613|13.751678|36.858105|
|17.553596|8.842449|11.026283|6.601061|4.547444|3.665014|3.618852|4.466138|6.451479|8.796354|3.923849|2.700566|2.222821|2.833000|2.162167|2.593445|1.800114|1.700022|3.144258|2.069197|1.940256|1.397023|2.523144|1.316042|1.774191|1.372643|2.448785|1.377984|1.200717|1.126591|1.042713|0.993049|0.932469|0.915170|0.953122|1.018046|0.500000|
|17.553102|8.842951|11.031133|6.597644|4.544275|3.662824|3.617261|4.464890|6.450894|8.795756|3.922238|2.591169|2.160931|2.831766|2.222287|2.700117|1.799789|1.676426|3.071503|2.041375|1.905292|1.355962|2.429808|1.278091|1.742096|1.356939|2.446114|1.325807|1.165747|1.095447|1.014422|0.971808|0.912535|0.891541|0.923633|0.985210|0.301735|0.500000|
|17.632355|8.981596|13.731082|5.464363|4.134230|3.253310|3.058112|3.517168|4.712920|6.909922|3.394163|2.292447|1.945206|2.510695|1.945097|2.292458|1.620560|1.520962|2.777066|1.874426|1.757636|1.262410|2.278778|1.190728|1.610369|1.245845|2.230025|1.234979|1.095769|1.031112|0.960938|0.920444|0.868480|0.852425|0.883866|0.938776|0.299509|0.299529|0.500000|
|4.577009|7.168330|13.794883|8.952666|17.763433|8.906949|5.618323|4.995483|5.662802|8.329018|5.680833|3.465295|2.858949|3.532408|2.855968|3.459850|2.212199|1.974686|3.494096|2.409382|2.179977|1.550013|2.841913|1.411409|1.897293|1.500045|2.675022|1.433553|1.292340|1.186729|1.104089|1.059614|0.996807|0.974166|1.007894|1.072920|0.114582|0.114500|0.112607|0.500000|
|3.196981|4.116659|7.028799|5.632973|8.901119|17.737695|9.005186|5.712014|4.965742|9.623161|9.960044|5.284469|4.271784|5.069387|4.263039|5.266837|3.034706|2.577971|4.459364|3.078541|2.697272|1.891108|3.484086|1.678052|2.256200|1.819217|3.242721|1.683766|1.517342|1.369245|1.263799|1.211820|1.131706|1.099394|1.137166|1.218497|0.085487|0.085437|0.078448|0.213517|0.500000|
|7.179286|6.820397|8.517421|8.800577|5.624517|4.968484|5.644106|9.046856|17.756474|17.025865|5.661380|3.734529|2.895289|3.732173|2.897819|3.740739|2.273658|2.108309|3.923106|2.496245|2.307203|1.635988|2.931004|1.527122|2.077870|1.632254|2.936025|1.596971|1.369251|1.274038|1.165656|1.109003|1.032354|1.005845|1.046955|1.127117|0.216686|0.216850|0.141975|0.123757|0.107822|0.500000|
|2.652615|2.884068|4.544964|3.674707|3.756276|4.712131|6.765127|6.310366|4.439064|16.715249|12.220223|17.515815|8.903026|9.507542|5.804670|6.995658|4.734720|4.338227|8.491781|4.539208|3.968702|2.764538|4.985188|2.430893|3.264239|2.669396|4.701364|2.547556|2.063945|1.835839|1.626699|1.523389|1.385607|1.337221|1.404537|1.548581|0.077383|0.073833|0.064282|0.087782|0.119717|0.110547|0.500000|
|2.686996|3.052602|4.930999|3.928085|4.343146|5.753048|7.323076|5.743650|4.336586|12.097914|12.490996|17.580901|8.909428|7.693618|5.004778|5.702220|4.198149|3.780466|6.959377|4.199299|3.651946|2.609533|4.888733|2.256938|2.958901|2.390236|4.138546|2.333808|1.967032|1.737793|1.564274|1.466950|1.347091|1.309957|1.377023|1.505742|0.077924|0.072407|0.065680|0.102621|0.154305|0.103093|0.300612|0.500000|
|2.035433|2.217530|3.655198|2.666922|2.855311|3.506729|4.196442|3.651994|2.933407|8.668930|7.715325|8.936427|17.621553|12.493599|5.723728|4.998523|7.277857|7.125260|13.129890|6.927946|5.611234|3.914317|7.357887|3.144112|4.080336|3.431892|5.771869|3.183636|2.608204|2.212104|1.939613|1.803264|1.623567|1.560596|1.645354|1.833159|0.058551|0.056091|0.051012|0.071071|0.099040|0.074363|0.219394|0.213126|0.500000|
|2.096566|2.355154|3.941086|2.873071|3.249249|4.211513|4.805673|3.785709|3.039115|8.312026|9.557056|8.882734|17.412494|12.281708|7.072836|5.822211|6.983888|5.372767|8.596975|5.873439|4.649662|3.181681|6.003415|2.594346|3.428132|2.889863|4.999703|2.538536|2.248997|1.929820|1.734951|1.642964|1.500578|1.442382|1.502506|1.645455|0.059142|0.057556|0.052640|0.081578|0.127836|0.074634|0.174215|0.218606|0.300049|0.500000|
|2.035054|2.216351|3.652429|2.665411|2.850857|3.499573|4.194311|3.655681|2.934799|8.695515|7.710900|4.995518|5.719544|12.501745|17.560980|8.921999|7.336345|4.875134|7.678289|5.305604|4.286130|2.686576|4.602813|2.344229|3.386366|2.976567|5.726063|2.252939|2.019054|1.796165|1.607705|1.558722|1.417750|1.336092|1.365678|1.490401|0.056115|0.058527|0.050995|0.070933|0.098720|0.074438|0.130263|0.109669|0.128010|0.143642|0.500000|
|2.096626|2.354697|3.939711|2.872365|3.245793|4.204318|4.803312|3.788177|3.040349|8.325306|9.544875|5.808483|7.042593|12.247535|17.416037|8.882356|6.998279|4.540521|6.997522|5.124205|4.073478|2.635646|4.691176|2.245127|3.133257|2.700860|4.977999|2.152859|1.967658|1.731362|1.567812|1.516833|1.390849|1.321279|1.353746|1.469129|0.057571|0.059144|0.052636|0.081466|0.127424|0.074686|0.133099|0.130725|0.143311|0.208396|0.300449|0.500000|
|2.687683|3.051489|4.926866|3.926667|4.331256|5.728025|7.324378|5.766184|4.345556|12.185190|12.493044|5.700102|5.002097|7.695109|8.903871|17.576727|4.208205|3.289688|5.605510|3.741246|3.199075|2.130703|3.763033|1.899079|2.659115|2.218988|4.120797|1.882800|1.673791|1.512827|1.373616|1.325690|1.222157|1.168296|1.199984|1.297562|0.072477|0.077944|0.065676|0.102272|0.153227|0.103382|0.142561|0.127896|0.109700|0.130941|0.212885|0.218859|0.500000|
|2.652602|2.883078|4.542451|3.673419|3.751151|4.703435|6.765508|6.327390|4.444051|16.852973|12.225943|6.997309|5.806557|9.515550|8.900561|17.511615|4.745767|3.860892|6.929050|4.163230|3.588948|2.379768|4.146303|2.133657|3.004382|2.517506|4.685950|2.154341|1.837710|1.660622|1.484968|1.420100|1.296831|1.237865|1.279294|1.397192|0.073907|0.077336|0.064271|0.087641|0.119408|0.110742|0.205084|0.142598|0.130373|0.133355|0.219220|0.174246|0.300618|0.500000|
|1.711829|1.867079|3.147040|2.187418|2.382882|2.879451|3.222905|2.778337|2.324494|6.421366|5.765398|4.632552|7.137171|12.241869|6.784056|4.529955|17.400105|8.906712|10.639469|10.235670|6.673301|4.026922|7.148811|3.134313|4.341699|3.971917|7.047726|2.849302|2.669959|2.237866|1.990716|1.915359|1.724529|1.620719|1.664545|1.834262|0.047952|0.047830|0.043607|0.061220|0.085170|0.059284|0.114422|0.111450|0.181491|0.209118|0.168877|0.196551|0.108293|0.112302|0.500000|
|1.711302|1.837895|3.065606|2.147215|2.280258|2.712373|3.123918|2.799587|2.332614|6.726001|5.492799|4.232047|5.709742|12.574379|7.541780|4.841409|17.534617|9.095678|11.380050|9.438436|6.625141|3.763772|6.219691|3.115925|4.611239|4.407589|8.608530|2.849555|2.599018|2.234998|1.963407|1.901836|1.699274|1.580632|1.614345|1.785122|0.047863|0.048539|0.043470|0.058026|0.077619|0.060388|0.112541|0.097988|0.145339|0.144548|0.235192|0.182497|0.115544|0.128389|0.302296|0.500000|
|1.441335|1.536271|2.599095|1.747710|1.851789|2.135325|2.353218|2.146051|1.859398|5.069548|3.880301|3.145927|4.150536|6.548673|3.908408|3.035421|7.463279|9.194699|10.862951|26.057435|12.995477|6.141577|9.672696|4.441580|6.464972|6.676438|11.213775|3.591234|3.689009|2.941613|2.555820|2.478907|2.167843|1.984181|2.021632|2.267034|0.040606|0.040360|0.037127|0.048183|0.061691|0.048718|0.084086|0.079320|0.121762|0.113397|0.109123|0.106540|0.075469|0.081182|0.220519|0.200215|0.500000|
|1.236445|1.270626|2.134402|1.403992|1.424571|1.567724|1.732243|1.692100|1.517599|4.139243|2.654093|2.166905|2.464380|3.620883|2.284920|2.041089|3.052559|3.912962|7.397685|5.977839|8.318231|5.859269|7.720402|8.785919|26.056560|9.416029|13.074711|6.878646|6.323070|6.040866|4.198862|3.815684|2.988299|2.635473|2.750190|3.354377|0.035357|0.034792|0.032113|0.037104|0.043566|0.041299|0.062771|0.056368|0.075112|0.063590|0.064938|0.059304|0.051656|0.058604|0.078347|0.085163|0.109128|0.500000|
|1.318931|1.360318|2.287776|1.503222|1.528447|1.678235|1.842389|1.795472|1.616954|4.340166|2.794291|2.396377|2.695615|3.580488|2.194696|2.021898|2.853791|3.666188|7.412783|5.262602|6.610465|6.856990|11.642526|8.813831|7.606619|4.528109|6.392942|17.591084|6.858979|5.544563|4.104377|3.268381|2.726886|2.657225|3.049693|3.871852|0.038240|0.036496|0.034247|0.039858|0.046631|0.043849|0.069366|0.065165|0.087461|0.069944|0.059030|0.057678|0.050511|0.057228|0.075559|0.073081|0.091578|0.139476|0.500000|
|1.265484|1.294020|2.170547|1.423516|1.434866|1.566264|1.726843|1.703825|1.540158|4.166439|2.604016|2.185193|2.422171|3.345692|2.088205|1.929149|2.670703|3.390590|6.865488|4.841868|6.214173|5.547539|8.308876|8.784840|9.405794|4.951007|7.116426|17.572944|6.614686|6.584541|4.402485|3.521125|2.847822|2.697155|3.035006|3.894141|0.036607|0.035294|0.032895|0.037371|0.043247|0.042127|0.064061|0.058406|0.076273|0.062283|0.057422|0.054335|0.048523|0.055413|0.069356|0.070819|0.085950|0.198509|0.300483|0.500000|
|1.423131|1.464528|2.440608|1.634937|1.652932|1.830609|2.053267|2.014673|1.786906|4.982364|3.159616|2.736466|3.102987|4.267147|2.549806|2.332305|3.407588|4.641536|10.310867|6.276376|8.022617|7.177177|10.505223|8.801765|9.518125|5.907863|8.248395|17.574905|5.441437|4.579161|3.400205|2.888420|2.413293|2.288627|2.517243|3.071433|0.041270|0.039681|0.036685|0.042644|0.050451|0.048560|0.081235|0.072269|0.101460|0.077622|0.069233|0.065282|0.057439|0.067251|0.086094|0.087682|0.104685|0.176694|0.300849|0.301211|0.500000|
|1.167568|1.212598|2.063095|1.330903|1.370169|1.502279|1.616231|1.550464|1.407238|3.671994|2.452207|2.034986|2.328428|3.147540|1.985563|1.792650|2.611353|3.225495|5.866839|5.146237|6.654295|7.030919|12.131709|8.905501|7.636984|4.454723|6.230018|6.812441|17.569713|8.818541|6.847374|5.035402|3.971508|3.792886|4.410797|6.033807|0.033483|0.032306|0.030535|0.036165|0.042391|0.037914|0.057076|0.055361|0.072833|0.062845|0.053995|0.053580|0.045595|0.049789|0.072221|0.068311|0.095330|0.132954|0.206197|0.163332|0.141151|0.500000|
|1.139961|1.185936|2.019428|1.303550|1.345895|1.480851|1.593972|1.522500|1.377691|3.607211|2.436153|1.987396|2.301572|3.218025|2.049656|1.817277|2.756885|3.394044|5.914215|5.757870|7.835745|7.153594|10.586110|8.899926|9.649125|5.548671|7.612305|5.467617|17.548344|8.874485|7.012816|6.131266|4.482110|3.863874|4.057918|5.161616|0.032489|0.031708|0.029812|0.035539|0.041936|0.037054|0.055458|0.053226|0.070501|0.062332|0.056696|0.055456|0.046467|0.050396|0.076506|0.074073|0.110841|0.159648|0.141171|0.137242|0.123471|0.303561|0.500000|
|1.086688|1.115663|1.891562|1.216651|1.237431|1.345143|1.455572|1.419640|1.295766|3.407040|2.188546|1.770625|1.979820|2.799621|1.812647|1.647236|2.309454|2.787864|5.113931|4.316438|5.567991|4.553488|6.768605|6.806314|9.372025|4.713159|7.025260|5.509327|8.829399|17.541927|8.929121|7.168972|4.738072|3.982894|4.220710|5.677536|0.031066|0.030379|0.028471|0.032599|0.037588|0.035297|0.050515|0.047243|0.060009|0.052557|0.050801|0.048239|0.042331|0.046605|0.061963|0.063447|0.082464|0.207489|0.131616|0.172715|0.122509|0.173369|0.210817|0.500000|
|1.105109|1.132396|1.918981|1.232485|1.250178|1.354232|1.463855|1.433306|1.312702|3.437343|2.186503|1.791567|1.982816|2.732267|1.756368|1.618265|2.205473|2.667192|5.025360|4.007040|5.040564|4.471887|7.073729|6.667429|7.357973|3.934839|5.830137|6.685886|8.806109|17.561554|8.934462|5.686996|4.224986|3.983907|4.735000|7.157042|0.031770|0.030748|0.028966|0.032936|0.037737|0.035825|0.051328|0.048407|0.060952|0.052552|0.048510|0.046724|0.041422|0.045796|0.059260|0.059281|0.074968|0.153625|0.175489|0.225933|0.136456|0.212103|0.173702|0.303320|0.500000|
|0.981570|1.011765|1.729403|1.096599|1.122973|1.216041|1.296747|1.254752|1.153919|2.967263|1.939741|1.539775|1.719955|2.431036|1.613078|1.461138|2.014523|2.321119|4.079691|3.656671|4.412255|3.442876|5.467481|4.164665|5.777023|3.513465|5.588241|3.386052|5.556254|6.997795|8.910788|17.692387|8.932375|5.647532|4.961044|5.658124|0.027880|0.027408|0.025858|0.029842|0.034265|0.031318|0.043206|0.041300|0.051110|0.046673|0.045361|0.043737|0.038076|0.040821|0.055552|0.055944|0.073573|0.117880|0.087885|0.097340|0.081275|0.128982|0.176181|0.215189|0.144163|0.500000|
|0.882517|0.909521|1.564675|0.977455|1.002425|1.076627|1.133909|1.096766|1.019059|2.566593|1.676561|1.317663|1.452504|2.025923|1.367487|1.252759|1.649863|1.839468|3.217722|2.833573|3.233396|2.523065|4.246486|2.827901|3.777092|2.458036|4.029170|2.465531|3.555244|4.088062|5.628821|8.925600|17.711988|8.912146|5.652775|4.962699|0.025015|0.024570|0.023384|0.026840|0.030423|0.027666|0.036717|0.035711|0.042742|0.039912|0.038266|0.037493|0.032968|0.034786|0.046130|0.045663|0.057787|0.076424|0.066956|0.070145|0.060841|0.093264|0.108262|0.112440|0.097308|0.216001|0.500000|
|0.853364|0.878339|1.514757|0.939363|0.962252|1.027701|1.076537|1.043595|0.975631|2.431332|1.578660|1.246044|1.359565|1.861163|1.255668|1.164060|1.490737|1.654811|2.928739|2.500345|2.811176|2.260410|3.947019|2.498913|3.177645|2.076150|3.376709|2.290136|3.119801|3.537955|4.922647|5.641583|8.905395|17.716643|8.905593|5.641722|0.024260|0.023647|0.022676|0.025845|0.029018|0.026520|0.034708|0.034159|0.040184|0.037478|0.034766|0.034501|0.030635|0.032274|0.041799|0.040692|0.050351|0.063893|0.064624|0.065118|0.056399|0.088043|0.089457|0.090636|0.090655|0.124179|0.214584|0.500000|
|0.907933|0.933104|1.605176|0.999032|1.020644|1.089822|1.145243|1.113685|1.040625|2.601325|1.677082|1.341224|1.458336|1.967724|1.311694|1.223788|1.561852|1.758669|3.169216|2.627186|2.981610|2.495933|4.445935|2.808361|3.385975|2.168233|3.454664|2.688349|3.560944|4.088524|5.628866|4.962605|5.652770|8.912119|17.712419|8.925747|0.025956|0.025076|0.024090|0.027346|0.030670|0.028325|0.037541|0.037027|0.043672|0.039997|0.035988|0.035860|0.031982|0.034016|0.043567|0.042037|0.051775|0.067743|0.078856|0.076875|0.064809|0.107051|0.095093|0.097199|0.112329|0.107655|0.124153|0.214586|0.500000|
|1.016847|1.044469|1.784459|1.127260|1.148689|1.235065|1.313687|1.280186|1.185439|3.021109|1.940409|1.577608|1.729503|2.332164|1.523528|1.415652|1.860113|2.164594|3.981789|3.242053|3.828787|3.374326|5.913037|4.102314|4.607937|2.792706|4.294818|4.045318|5.576696|6.999035|8.910120|5.657904|4.961178|5.647925|8.933581|17.692453|0.029200|0.028116|0.026821|0.030539|0.034616|0.032280|0.044563|0.043370|0.052717|0.046805|0.041693|0.041201|0.036578|0.039589|0.051231|0.049639|0.062214|0.091803|0.121921|0.118229|0.091532|0.175587|0.131878|0.143826|0.214297|0.124195|0.107656|0.124189|0.216040|0.500000|
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