Version2.2
2021-02-05T20:40:42Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
16-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCN(CC(=O)c1c(c(n(c1C)CC)C(=O)OC)C)C(=O)c2ccc(cc2)C(C)(C)C C35868875
RHF
6-31G(d)
(6D,7F)
CCCN(CC(=O)c1c(c(n(c1C)CC)C(=O)OC)C)C(=O)c2ccc(cc2)C(C)(C)C
C01[X(C26H36N2O4)]
198
C1
552
CCCN(C(=O)c1ccc(cc1)C(C)(C)C)CC(=O)c1c(C)c(n(c1C)CC)C(=O)OC
CCCN(C(=O)c1ccc(cc1)C(C)(C)C)CC(=O)c1c(C)c(n(c1C)CC)C(=O)OC
CCCN(CC(=O)c1c(C)n(CC)c(C(=O)OC)c1C)C(=O)c2ccc(cc2)C(C)(C)C
InChIKey=LSPPKJPWHBSTCP-UHFFFAOYSA-N
InChI=1S/C26H36N2O4/c1-9-15-27(24(30)19-11-13-20(14-12-19)26(5,6)7)16-21(29)22-17(3)23(25(31)32-8)28(10-2)18(22)4/h11-14H,9-10,15-16H2,1-8H3
InChI=1/C26H36N2O4/c1-9-15-27(24(30)19-11-13-20(14-12-19)26(5,6)7)16-21(29)22-17(3)23(25(31)32-8)28(10-2)18(22)4/h11-14H,9-10,15-16H2,1-8H3
CCCN(CC(=O)c1c(c(n(c1C)CC)C(=O)OC)C)C(=O)c2ccc(cc2)C(C)(C)C
C01[X(C26H36N2O4)]
198
C01
552
CCCN(C(=O)c1ccc(cc1)C(C)(C)C)CC(=O)c1c(C)c(n(c1C)CC)C(=O)OC
CCCN(C(=O)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)CC(=O)[C]1[C]([C]([N]([C]1C)CC)C(=O)OC)C
CCCN(CC(=O)[C]1[C](C)[C](N(CC)[C]1C)C(=O)OC)C(=O)[C]2[CH][CH][C]([CH][CH]2)C(C)(C)C
InChIKey=LSPPKJPWHBSTCP-UHFFFAOYSA-N
InChI=1S/C26H36N2O4/c1-9-15-27(24(30)19-11-13-20(14-12-19)26(5,6)7)16-21(29)22-17(3)23(25(31)32-8)28(10-2)18(22)4/h11-14H,9-10,15-16H2,1-8H3
InChI=1/C26H36N2O4/c1-9-15-27(24(30)19-11-13-20(14-12-19)26(5,6)7)16-21(29)22-17(3)23(25(31)32-8)28(10-2)18(22)4/h11-14H,9-10,15-16H2,1-8H3
3284.1048358146
-1413.922387
1-A
19144.8465
119
433
552
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11.81346
-6.8822 3.4690 0.0003
7.7070
|XX|YY|ZZ|XY|XZ|YZ|
-168.1542 -200.1415 -193.3141 13.5101 -10.8898 7.6821
|XX|YY|ZZ|XY|XZ|YZ|
19.0491 -12.9383 -6.1108 13.5101 -10.8898 7.6821
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-293.6187 39.5722 1.5440 -73.2425 149.9916 -5.0949 -30.8776 -3.3857 5.2515 9.0719
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-14749.6800 -7871.7143 -1878.9405 -345.9597 -46.6520 -26.6191 -18.4321 -33.5567 1.2760 -3893.6085 -2852.7896 -1647.2014 -93.0158 30.0556 -60.0693
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198
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10.1735 12.9442 24.3879 25.3650 36.8443 39.2858 55.1608 59.7537 68.6601 75.1088 80.1876 102.9012 107.7105 122.0520 132.5960 136.5429 146.2586 156.9162 175.9329 183.7997 189.7970 215.1812 216.4025 219.7623 220.9088 242.9082 253.5982 256.5741 260.8556 271.0032 297.9212 300.7997 323.4600 332.8816 335.0446 351.6951 360.5614 369.2723 375.0933 381.2184 393.2835 411.3260 415.0311 426.7047 432.6860 444.8367 463.1969 470.5679 491.5319 509.9698 521.0377 574.1681 603.4848 608.0793 626.6179 660.3510 682.8275 697.9720 705.1453 738.0945 755.3574 779.0195 801.4771 806.2271 818.2584 860.5983 865.8597 869.5075 881.7033 897.7276 913.4975 947.6678 954.8804 962.6683 966.3820 973.5843 1012.4267 1020.4457 1034.1367 1046.9593 1051.4045 1080.0773 1089.5078 1097.0925 1102.9706 1113.8675 1120.4392 1130.6036 1141.0520 1153.8968 1154.2663 1163.4633 1172.1310 1174.8259 1203.1194 1205.6462 1222.1993 1222.9096 1240.2855 1252.5916 1275.9122 1280.6574 1290.3086 1296.7135 1325.1697 1337.8172 1341.8448 1350.0200 1365.7497 1367.6893 1390.8540 1405.6640 1416.2568 1432.1112 1442.0812 1462.4287 1466.8724 1474.0421 1493.7654 1519.7851 1529.3045 1548.0360 1551.3293 1554.7416 1561.7328 1566.8848 1568.1254 1568.4759 1569.3309 1571.7717 1586.1856 1595.8287 1602.9961 1619.2308 1627.8227 1630.3235 1631.3228 1634.3130 1634.3677 1638.3028 1639.0227 1641.2709 1641.5241 1645.1770 1646.7061 1648.3443 1648.7966 1651.1029 1651.3684 1656.3823 1657.6401 1661.9420 1665.7957 1668.2542 1680.2949 1695.8883 1731.7571 1757.3007 1822.0944 1910.9828 1949.8668 1962.8150 3191.3157 3197.6266 3201.6512 3202.2744 3212.4997 3215.7919 3215.9803 3218.7995 3226.1485 3245.0172 3248.2744 3255.7739 3261.2526 3262.5418 3266.1654 3266.8880 3272.1705 3272.5013 3273.4736 3276.3618 3278.2286 3281.4220 3284.1632 3293.6789 3318.1442 3320.6005 3341.8600 3347.1233 3349.9568 3369.6989 3374.8206 3375.3857 3386.0175 3387.2200 3397.1196 3411.3345
5.0367 3.6144 4.7890 3.4479 4.1856 3.9202 4.6282 3.8912 3.2726 3.6989 3.4674 2.8410 2.9415 1.6621 2.9900 3.3051 4.1928 1.9597 3.1483 1.3629 2.7579 1.8424 1.2030 2.9330 1.3175 2.4561 1.2436 1.4065 3.7874 2.6012 3.6682 1.1423 3.0420 3.9978 3.2129 3.1920 2.6111 1.0516 3.7200 5.5086 3.0114 4.2455 2.6166 2.5972 3.3943 3.1753 2.9941 4.3493 3.0791 4.9851 4.3754 2.8913 3.3676 3.6036 3.5886 3.2693 3.3708 6.3406 5.1282 4.6411 3.8786 4.0095 1.6797 1.9844 4.8464 8.5516 2.0587 2.1333 3.8020 3.9142 2.6277 2.0298 2.1412 1.5242 1.5983 1.4848 1.7113 1.7141 3.3259 2.7055 1.1962 3.6700 2.5964 1.8479 1.6012 2.7839 2.5495 1.3640 1.4421 1.4158 2.1479 1.7936 1.7642 1.6479 2.4663 1.8562 2.3906 2.0661 1.8886 3.1149 2.3731 2.8079 2.2614 1.2687 1.1708 3.7329 1.5749 2.6237 2.1849 2.1656 2.7256 1.7491 2.8948 1.3776 2.2131 1.3359 1.3257 1.3941 4.5258 2.6244 1.3229 1.5389 1.7530 1.2380 1.3015 1.3383 1.4038 1.6972 1.3290 1.2813 1.2239 2.3066 2.0087 1.1312 1.2092 1.1330 1.0501 1.0559 1.0816 1.0686 1.0797 1.0495 1.1305 1.0561 1.3069 1.1512 1.1139 1.0639 1.0668 1.0968 1.0517 1.0635 3.2010 1.0617 1.2075 2.3124 5.2524 5.8789 5.3482 11.5079 11.9724 11.4291 1.0657 1.0441 1.0368 1.0364 1.0375 1.0429 1.0455 1.0492 1.0714 1.0750 1.0941 1.0287 1.1029 1.1025 1.1028 1.1014 1.1004 1.1034 1.1024 1.0929 1.1026 1.1019 1.0943 1.0763 1.0960 1.1002 1.1091 1.0893 1.1095 1.0977 1.0889 1.0963 1.0904 1.0938 1.0949 1.0933
0.0003 0.0004 0.0017 0.0013 0.0033 0.0036 0.0083 0.0082 0.0091 0.0123 0.0131 0.0177 0.0201 0.0146 0.0310 0.0363 0.0528 0.0284 0.0574 0.0271 0.0585 0.0503 0.0332 0.0835 0.0379 0.0854 0.0471 0.0546 0.1518 0.1126 0.1918 0.0609 0.1875 0.2610 0.2125 0.2326 0.2000 0.0845 0.3084 0.4717 0.2744 0.4232 0.2656 0.2786 0.3744 0.3702 0.3785 0.5674 0.4383 0.7639 0.6998 0.5616 0.7226 0.7851 0.8302 0.8399 0.9260 1.8199 1.5024 1.4897 1.3039 1.4336 0.6357 0.7600 1.9118 3.7316 0.9094 0.9503 1.7414 1.8586 1.2919 1.0740 1.1503 0.8322 0.8794 0.8292 1.0335 1.0516 2.0957 1.7473 0.7791 2.5225 1.8159 1.3104 1.1477 2.0350 1.8857 1.0273 1.1062 1.1106 1.6861 1.4305 1.4281 1.3401 2.1033 1.5897 2.1040 1.8205 1.7117 2.8795 2.2762 2.7133 2.2182 1.2569 1.2114 3.9364 1.6707 2.8174 2.4012 2.3867 3.1065 2.0362 3.4210 1.6647 2.7116 1.6833 1.6806 1.7847 5.9499 3.5714 1.8230 2.1728 2.4856 1.7632 1.8703 1.9359 2.0338 2.4601 1.9284 1.8651 1.8143 3.4610 3.0410 1.7474 1.8879 1.7743 1.6466 1.6616 1.7022 1.6898 1.7090 1.6657 1.7948 1.6841 2.0879 1.8428 1.7841 1.7088 1.7140 1.7729 1.7026 1.7306 5.2334 1.7410 2.0086 3.9185 9.2807 10.6965 10.4616 24.7605 26.8189 25.9431 6.3949 6.2901 6.2619 6.2618 6.3083 6.3544 6.3709 6.4049 6.5703 6.6697 6.8018 6.4247 6.9111 6.9144 6.9315 6.9256 6.9421 6.9623 6.9599 6.9124 6.9817 6.9907 6.9540 6.8795 7.1100 7.1478 7.2982 7.1902 7.3360 7.3439 7.3070 7.3592 7.3656 7.3939 7.4448 7.4960
0.1210 0.3012 1.2970 0.6360 0.3124 0.6927 0.6256 0.2790 1.2377 0.2993 0.6204 2.5307 0.9754 1.5330 4.5704 2.0073 3.3008 0.8377 2.1835 1.2036 1.1410 0.0596 0.2366 0.5108 0.1680 1.7146 0.3157 0.8513 1.3256 0.6944 8.0059 0.1121 1.6946 2.4209 0.1255 0.6251 1.2855 0.0097 19.7617 1.6500 10.2029 3.4357 5.6912 5.6956 5.6379 0.4066 0.2689 10.4274 2.5482 5.4271 3.0438 10.1056 4.6975 8.6172 11.3235 11.2038 9.0237 2.5867 14.9611 5.0889 23.7523 0.4771 16.5087 10.0718 13.9891 24.7934 6.7959 19.8218 12.4696 21.0094 0.2842 1.8764 17.6307 7.2037 3.8283 37.7932 3.3659 0.3592 5.5683 5.9873 0.4631 82.4625 45.1430 45.5802 21.2790 1.3049 2.1053 2.3924 2.4263 4.4796 63.4678 11.0767 2.7631 1.7169 2.3567 10.0713 7.3490 5.7741 64.7847 102.9830 202.5574 3.1978 20.2187 3.6258 22.3033 126.6346 2.3015 2.4658 7.5641 10.3509 310.3197 176.0082 20.4994 8.9525 304.8498 8.8627 0.9207 58.1900 159.5231 105.8439 47.4599 2.5008 38.6128 2.9155 12.2609 10.6206 28.2972 6.6447 25.3387 3.3115 5.8163 390.8565 93.7602 46.0361 4.0662 10.1133 0.0323 0.7751 2.4180 6.0808 13.7343 3.9549 27.9727 0.1419 30.4452 37.8514 21.6300 12.6252 14.1990 6.6734 4.7139 3.1391 16.6905 8.2908 36.2530 6.9812 342.2665 2.0948 34.6223 437.7531 310.1425 304.5598 46.2962 23.4680 31.2521 28.2205 34.0071 54.3965 22.6667 26.8517 18.7732 36.6244 16.2152 48.5554 9.6095 6.7119 41.2612 32.2356 34.0592 33.3168 110.6904 52.5561 37.3951 62.2556 26.9068 23.9580 31.8855 25.2197 23.9970 6.4413 25.6789 15.6045 14.0177 0.3920 3.2431 0.5115 6.2243 14.5738
2.2657 1.7986 0.7660 1.2527 0.4941 0.2628 0.2937 0.5223 0.6498 2.2250 3.3251 0.1620 0.2726 0.6094 0.4189 0.4336 1.1583 1.0804 1.1010 0.1105 1.4084 1.2405 0.4495 0.4638 0.6115 1.8341 0.3615 0.5672 1.8558 0.9074 0.5284 0.1384 2.1687 1.5115 1.9978 0.1393 0.3913 0.1028 0.2262 0.5767 1.6708 1.1084 0.1654 0.6081 1.6952 0.9854 0.8493 1.4645 1.0174 2.6625 1.3618 1.2324 1.4186 15.0123 3.1874 1.3090 1.4375 5.1808 2.1164 3.4990 4.4277 1.6473 5.3578 0.2889 10.5585 1.3995 1.5852 2.7384 19.8063 2.2079 9.4884 1.8205 1.8019 7.3348 3.4075 1.6028 8.8541 8.0724 4.6044 13.8182 0.0764 9.5991 2.9999 8.5009 1.3755 5.7946 5.9235 0.3576 4.0866 4.3829 1.8778 13.9299 7.2000 4.0464 5.0986 3.9488 7.6163 9.8929 1.8307 1.0821 14.0821 1.1582 12.4881 5.2995 3.6587 3.5466 15.2550 7.3903 1.5271 2.8824 7.6780 12.3404 3.8178 15.8416 24.6389 1.0293 3.0826 14.0070 45.5209 139.2551 8.4194 2.6583 9.4865 1.5222 1.5008 7.7935 5.9434 0.9879 10.2023 6.2727 0.9396 19.6234 19.1019 17.7422 13.2283 15.1710 12.9940 10.7056 16.2079 19.5583 37.2691 17.7204 26.5310 14.1350 35.0456 30.1202 19.0197 8.1389 22.3064 2.7359 18.7955 8.3039 58.0566 2.2404 12.6191 0.9811 20.8956 1.5630 88.6308 29.1844 31.0134 59.5789 29.4689 120.4375 3.1904 8.4606 311.4906 9.3563 121.1988 204.8459 100.1896 130.3555 65.5857 115.2639 14.7229 16.4411 79.8533 80.0444 101.4132 38.5275 203.8134 11.8594 56.3367 65.3751 65.1656 82.0134 42.4379 38.4776 51.2060 46.0279 74.3571 33.6222 31.9417 48.9992 55.9629 34.8550 79.3623 117.6669
0.7403 0.7473 0.6828 0.7354 0.6226 0.7493 0.5855 0.7255 0.6848 0.6970 0.6848 0.5349 0.6880 0.7334 0.6572 0.7384 0.7325 0.7500 0.2979 0.6215 0.7460 0.5764 0.4016 0.4525 0.2797 0.3915 0.2026 0.2883 0.6722 0.4418 0.3226 0.7171 0.3456 0.7276 0.2061 0.2043 0.6144 0.5425 0.4046 0.5913 0.5640 0.2446 0.7365 0.5959 0.7486 0.7100 0.3242 0.3814 0.5866 0.5653 0.5190 0.7214 0.3439 0.0985 0.6857 0.1749 0.2202 0.7500 0.6780 0.3405 0.2145 0.1975 0.0841 0.5358 0.0325 0.6327 0.2362 0.5704 0.0569 0.6441 0.6091 0.6071 0.6249 0.3229 0.6742 0.4024 0.7472 0.7343 0.1076 0.5229 0.4967 0.5464 0.1907 0.4802 0.3200 0.6686 0.7269 0.6243 0.6330 0.7374 0.3777 0.2331 0.4158 0.3715 0.1785 0.2208 0.1489 0.0467 0.4914 0.6932 0.6976 0.4369 0.5130 0.7493 0.3670 0.2506 0.4211 0.7381 0.7487 0.6054 0.4831 0.1814 0.0444 0.6694 0.6239 0.7106 0.6875 0.6724 0.6990 0.5001 0.6961 0.6871 0.6991 0.7450 0.6978 0.6841 0.6872 0.3003 0.7013 0.7149 0.7393 0.6568 0.5033 0.3421 0.5776 0.4481 0.7426 0.6593 0.6425 0.6020 0.6035 0.7477 0.5037 0.7475 0.6639 0.7210 0.7468 0.6525 0.7292 0.7483 0.7453 0.7474 0.2228 0.1786 0.4851 0.2330 0.6275 0.7499 0.4747 0.1578 0.3413 0.2629 0.7467 0.0156 0.4004 0.2561 0.0274 0.4063 0.1933 0.0493 0.1165 0.2228 0.4155 0.0038 0.7451 0.7433 0.6334 0.7353 0.7441 0.7027 0.6843 0.5831 0.7489 0.7455 0.7333 0.0940 0.6093 0.4786 0.7500 0.2524 0.7235 0.4024 0.6088 0.5671 0.5462 0.5407 0.1607 0.1810
0.8508 0.8554 0.8115 0.8475 0.7674 0.8567 0.7385 0.8409 0.8129 0.8214 0.8129 0.6969 0.8152 0.8462 0.7932 0.8495 0.8456 0.8571 0.4591 0.7666 0.8545 0.7313 0.5730 0.6230 0.4372 0.5627 0.3369 0.4476 0.8040 0.6128 0.4878 0.8353 0.5136 0.8424 0.3418 0.3393 0.7611 0.7034 0.5761 0.7432 0.7212 0.3930 0.8483 0.7468 0.8562 0.8304 0.4897 0.5522 0.7395 0.7223 0.6834 0.8382 0.5118 0.1793 0.8135 0.2977 0.3610 0.8571 0.8081 0.5080 0.3532 0.3299 0.1551 0.6977 0.0629 0.7750 0.3821 0.7264 0.1077 0.7835 0.7570 0.7555 0.7692 0.4881 0.8054 0.5739 0.8553 0.8468 0.1942 0.6867 0.6638 0.7067 0.3203 0.6488 0.4848 0.8014 0.8419 0.7687 0.7752 0.8488 0.5483 0.3781 0.5874 0.5417 0.3029 0.3617 0.2592 0.0892 0.6589 0.8188 0.8219 0.6081 0.6781 0.8567 0.5370 0.4008 0.5926 0.8493 0.8563 0.7542 0.6515 0.3071 0.0850 0.8020 0.7684 0.8308 0.8148 0.8041 0.8229 0.6668 0.8208 0.8145 0.8229 0.8539 0.8220 0.8124 0.8146 0.4618 0.8244 0.8337 0.8501 0.7929 0.6696 0.5098 0.7323 0.6189 0.8523 0.7947 0.7823 0.7515 0.7527 0.8556 0.6700 0.8555 0.7980 0.8379 0.8550 0.7897 0.8434 0.8560 0.8541 0.8554 0.3644 0.3031 0.6533 0.3780 0.7711 0.8571 0.6438 0.2725 0.5089 0.4163 0.8550 0.0307 0.5718 0.4078 0.0533 0.5778 0.3239 0.0940 0.2086 0.3644 0.5871 0.0077 0.8539 0.8527 0.7756 0.8474 0.8533 0.8254 0.8125 0.7367 0.8564 0.8542 0.8462 0.1718 0.7572 0.6473 0.8571 0.4031 0.8396 0.5739 0.7569 0.7238 0.7065 0.7019 0.2769 0.3065
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
6 6 6 7 6 6 8 6 6 6 7 6 6 6 6 6 8 8 6 6 6 8 6 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 1 1 1 1 1 1
12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 15.99491 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
12080.9116 23475.5221 31183.9006
0.99957 0.02915 -0.00398 -0.02911 0.99952 0.01016 0.00428 -0.01004 0.99994
1
0.00717 0.00369 0.00278
0.14939 0.07688 0.05787
14.64 18.62 35.09 36.49 53.01 56.52 79.36 85.97 98.79 108.06 115.37 148.05 154.97 175.61 190.78 196.45 210.43 225.77 253.13 264.45 273.08 309.60 311.35 316.19 317.84 349.49 364.87 369.15 375.31 389.91 428.64 432.78 465.39 478.94 482.05 506.01 518.77 531.30 539.68 548.49 565.85 591.81 597.14 613.93 622.54 640.02 666.44 677.04 707.20 733.73 749.66 826.10 868.28 874.89 901.56 950.10 982.44 1004.23 1014.55 1061.95 1086.79 1120.84 1153.15 1159.98 1177.29 1238.21 1245.78 1251.03 1268.57 1291.63 1314.32 1363.48 1373.86 1385.06 1390.41 1400.77 1456.66 1468.19 1487.89 1506.34 1512.74 1553.99 1567.56 1578.47 1586.93 1602.61 1612.06 1626.69 1641.72 1660.20 1660.73 1673.96 1686.44 1690.31 1731.02 1734.66 1758.47 1759.49 1784.49 1802.20 1835.75 1842.58 1856.47 1865.68 1906.62 1924.82 1930.62 1942.38 1965.01 1967.80 2001.13 2022.44 2037.68 2060.49 2074.83 2104.11 2110.50 2120.82 2149.20 2186.63 2200.33 2227.28 2232.02 2236.93 2246.99 2254.40 2256.18 2256.69 2257.92 2261.43 2282.17 2296.04 2306.35 2329.71 2342.07 2345.67 2347.11 2351.41 2351.49 2357.15 2358.19 2361.42 2361.79 2367.04 2369.24 2371.60 2372.25 2375.57 2375.95 2383.16 2384.97 2391.16 2396.71 2400.25 2417.57 2440.01 2491.61 2528.36 2621.59 2749.48 2805.42 2824.05 4591.59 4600.67 4606.46 4607.36 4622.07 4626.81 4627.08 4631.13 4641.71 4668.86 4673.54 4684.33 4692.22 4694.07 4699.28 4700.32 4707.92 4708.40 4709.80 4713.95 4716.64 4721.23 4725.18 4738.87 4774.07 4777.60 4808.19 4815.76 4819.84 4848.25 4855.61 4856.43 4871.72 4873.45 4887.70 4908.15
0.626781
0.659580
0.660525
0.558793
-1413.295606
-1413.262807
-1413.261862
-1413.363594
3.412108D-04
MUNgauss
RevisionA2.1
retrievium
05-Feb-2021
DUDE CCCN(CC(=O)c1c(c(n(c1C)CC)C(=O)OC)C)C(=O)c2ccc(cc2)C(C)(C)C C35868875
RHF
6-31G(d)
(6D,10F)
C1
440.267508
|X|Y|Z|
109.194475 76.116650 37.783977
67.971888
15
|36.858105|
|12.463672|36.858105|
|7.524923|12.460356|36.858105|
|4.952350|7.609470|13.052450|53.358707|
|4.132092|5.793983|7.712644|18.009509|36.858105|
|3.536674|4.404891|5.945331|10.423693|12.446818|36.858105|
|3.460655|4.138203|5.906575|9.531524|8.055048|15.880219|73.516695|
|2.990486|3.534591|4.250718|6.750464|7.349209|12.871434|14.457267|36.858105|
|2.672399|3.148127|3.529866|5.618611|5.964579|7.222857|9.230713|13.335103|36.858105|
|2.348310|2.654804|2.918220|4.411438|4.247418|5.151262|7.439909|8.485372|13.900485|36.858105|
|2.361729|2.610229|2.935054|4.300984|3.986018|5.241846|8.100706|8.574257|8.482959|13.628175|53.358707|
|2.691937|3.015724|3.556317|5.237822|4.948107|7.567626|11.706335|13.740293|8.415163|8.551616|19.330219|36.858105|
|2.660647|2.874767|3.451412|4.825864|4.147312|6.076914|11.566026|7.305742|5.094672|5.196626|10.424991|12.683647|36.858105|
|2.076748|2.228854|2.465109|3.513728|3.077419|3.840027|6.366973|5.248678|5.185705|7.402117|17.691707|7.715476|6.484897|36.858105|
|2.080756|2.180431|2.351975|3.246910|2.783260|3.320075|5.529095|4.259169|4.221550|5.546293|10.381176|5.686771|5.276781|12.493323|36.858105|
|2.056779|2.290916|2.437598|3.638373|3.344004|3.739349|5.644236|5.173853|7.514023|12.932923|10.160858|5.222286|3.802388|6.037681|5.006317|36.858105|
|1.972612|2.214514|2.322455|3.509654|3.201103|3.401755|5.131353|4.408117|6.417861|8.064545|7.135886|4.157441|3.165729|4.399317|3.826604|15.965088|73.516695|
|1.899954|2.066234|2.184087|3.174093|2.815068|3.163283|4.966899|4.184379|5.230964|8.098460|9.125185|4.597966|3.609798|6.821031|6.081896|14.344356|15.392564|73.516695|
|1.699274|1.832700|1.906270|2.756168|2.385789|2.591562|4.134060|3.229888|3.924389|5.201248|6.091823|3.427239|2.850795|4.689885|4.523351|8.144701|13.022611|23.875876|36.858105|
|2.637810|3.191115|3.441708|5.692842|6.024259|5.799158|7.648126|7.258419|12.641035|7.408934|6.985363|5.108793|3.691703|3.743626|3.246076|6.071982|11.384144|7.651065|3.549771|36.858105|
|4.164356|5.911704|7.893949|19.042621|7.672681|5.402444|9.370982|3.899928|3.433554|2.774593|3.649568|3.152162|2.947270|2.247524|2.070563|2.364724|4.135085|3.689402|1.836016|3.622016|36.858105|
|4.358841|5.921021|7.107797|11.584259|5.351267|4.145935|7.454134|3.178193|2.842561|2.377875|3.160752|2.683989|2.577313|1.994779|1.866700|2.068587|3.624200|3.282954|1.654191|2.976441|15.820793|73.516695|
|3.158615|4.129759|5.011787|10.485600|6.469436|4.988725|8.483552|3.817043|3.499266|2.815636|3.626732|3.067807|2.806419|2.231207|2.014129|2.427399|4.317179|3.741359|1.871793|3.833238|12.666792|14.452030|36.858105|
|2.762524|3.446428|4.274785|8.384306|6.022036|5.459686|9.598462|4.221829|3.800764|3.061000|3.977285|3.398307|3.098694|2.431996|2.137604|2.600547|4.587403|3.987400|1.976712|4.018698|7.492386|9.724491|13.701565|36.858105|
|2.313159|2.788987|3.271232|5.852188|4.401701|4.181818|7.287024|3.585966|3.415701|2.846578|3.651291|2.997443|2.726802|2.278192|1.990561|2.498122|4.489404|3.839999|1.932912|3.690002|5.010090|7.297491|7.922152|13.790128|36.858105|
|2.159269|2.586929|2.898368|5.015782|3.701002|3.364028|5.757454|2.979355|2.947780|2.501371|3.164206|2.528685|2.302645|2.005994|1.783590|2.267382|4.159475|3.507098|1.799842|3.307381|4.408062|6.795917|6.755386|7.848185|13.641614|36.858105|
|2.340045|2.851697|3.112942|5.408081|3.817586|3.257946|5.511035|2.834566|2.806647|2.365907|2.984179|2.388864|2.179906|1.891474|1.712148|2.152145|3.958064|3.339151|1.720559|3.208861|5.054129|8.002528|7.909041|6.906664|8.013287|13.698497|36.858105|
|2.810448|3.569106|3.941662|7.217635|4.728645|3.758687|6.327284|3.112964|3.001488|2.479511|3.149005|2.573538|2.354017|1.973874|1.800659|2.211876|4.015373|3.428378|1.748101|3.407429|7.676940|11.690343|13.763743|7.987792|6.927614|7.864518|13.739457|36.858105|
|1.840266|2.144417|2.353730|3.882994|2.912658|2.748682|4.734437|2.546883|2.574509|2.261783|2.861989|2.231008|2.044677|1.853164|1.648485|2.106905|3.905162|3.296034|1.719300|2.862485|3.251198|5.215960|4.371706|4.977796|7.496668|12.386170|7.398122|4.947281|36.858105|
|1.718853|1.967095|2.180775|3.511188|2.582049|2.516709|4.478068|2.326741|2.297427|2.059399|2.670471|2.091390|1.965799|1.758132|1.564084|1.912778|3.489661|3.043961|1.589190|2.454824|2.922756|4.799586|3.753317|4.374853|6.216841|7.574921|5.278813|4.010488|12.360609|36.858105|
|1.729868|1.998454|2.132077|3.434044|2.540899|2.350539|4.027235|2.195355|2.244259|1.994402|2.516113|1.939868|1.785358|1.646551|1.488784|1.891907|3.538591|2.986628|1.580240|2.522870|2.880923|4.778700|3.688576|3.825057|4.940114|7.457909|6.587208|4.454290|12.400094|7.653956|36.858105|
|1.755397|2.034900|2.224435|3.647463|2.862155|2.769737|4.679541|2.675342|2.793854|2.481319|3.083290|2.352302|2.114445|1.994654|1.752377|2.349501|4.424233|3.639725|1.906533|3.140776|2.911051|4.596554|3.756851|4.383562|6.224222|7.573795|5.262647|3.998255|12.360804|7.569496|7.654854|36.858105|
|17.554666|8.780763|5.477064|5.562791|3.563042|3.050005|5.226679|2.668746|2.456887|2.183585|2.954837|2.417854|2.364989|1.927617|1.949070|1.949338|3.353492|3.216225|1.636632|2.466397|3.591903|6.730730|2.835034|2.478579|2.119778|2.013397|2.196383|2.604929|1.735399|1.615446|1.652525|1.659723|0.500000|
|17.541988|8.779078|6.828250|6.232265|3.695146|3.253778|5.870784|2.731782|2.425211|2.150077|2.972021|2.493731|2.518615|1.942525|1.935364|1.889674|3.223378|3.121141|1.576969|2.383591|4.062567|7.943951|3.076985|2.698337|2.264604|2.114807|2.289743|2.744219|1.806400|1.707635|1.699405|1.705815|0.301891|0.500000|
|17.525922|8.757219|6.808598|6.238908|4.061229|3.661952|6.396731|3.156714|2.780473|2.475211|3.447899|2.903960|2.913373|2.236610|2.273255|2.150891|3.617501|3.562939|1.779334|2.666637|3.727166|6.657189|2.918283|2.636919|2.220476|2.049801|2.179633|2.569974|1.762209|1.653675|1.645495|1.701003|0.301760|0.301509|0.500000|
|8.843104|17.583034|8.911565|9.452394|5.124245|3.852289|6.484106|3.130816|2.861581|2.421229|3.201251|2.673605|2.540399|2.025051|1.968145|2.125307|3.706444|3.403269|1.717990|2.990159|6.364550|12.527268|4.381697|3.486953|2.843327|2.701634|3.071436|3.941204|2.224546|2.029591|2.100722|2.076838|0.211875|0.210902|0.172679|0.500000|
|8.858382|17.505690|8.831730|9.447244|6.242365|4.571398|7.190544|3.812559|3.495705|2.911419|3.812267|3.190663|2.938997|2.360463|2.322373|2.515808|4.339801|3.995292|1.987524|3.610448|5.259925|8.742113|3.953499|3.352964|2.754752|2.568699|2.819827|3.471568|2.142690|1.939740|2.001218|2.067060|0.212764|0.172977|0.210426|0.302988|0.500000|
|6.894901|8.819384|17.577386|12.575460|7.473197|6.792152|12.288118|4.840008|3.820337|3.190626|4.501245|4.138756|4.113977|2.759461|2.649320|2.607368|4.324697|4.182419|2.024712|3.527340|5.854291|9.196122|4.246503|3.904581|3.055186|2.669411|2.782008|3.377968|2.210557|2.065459|1.989620|2.129215|0.140608|0.170105|0.204419|0.174035|0.210162|0.500000|
|6.878955|8.863495|17.647318|12.550336|5.746040|4.909365|9.427466|3.624463|3.033237|2.575103|3.573537|3.154030|3.176075|2.257348|2.152925|2.181131|3.701631|3.517871|1.742902|2.948493|7.510922|13.974762|4.796246|4.116885|3.176974|2.822575|3.029238|3.816280|2.302964|2.175128|2.090474|2.142069|0.140644|0.204396|0.168696|0.214146|0.173679|0.303777|0.500000|
|3.489392|4.728360|5.673827|12.507241|17.684899|8.888619|11.181553|6.556444|6.109925|4.248433|5.159246|4.459713|3.658662|2.939873|2.621439|3.436684|6.045623|5.030264|2.424253|7.148919|7.337884|9.022768|7.577133|7.097722|5.238760|4.413638|4.549534|5.598009|3.370914|2.879570|2.903406|3.341181|0.086663|0.088090|0.093751|0.124788|0.142377|0.147168|0.128276|0.500000|
|4.519394|6.405657|7.293823|12.526357|17.542328|8.937279|10.952798|6.903309|6.091530|4.385585|5.484059|4.816942|3.969462|3.111714|2.901059|3.494477|5.944083|5.231795|2.493230|6.267848|5.932832|8.190086|4.977657|4.542863|3.594215|3.170575|3.320854|4.018050|2.583334|2.290337|2.313761|2.571253|0.109857|0.106835|0.125427|0.149589|0.219146|0.205496|0.145409|0.305768|0.500000|
|3.015336|3.256172|4.077901|5.542525|4.599234|6.902206|14.842597|6.891148|4.641149|4.388513|7.754441|8.950962|17.705325|4.799321|4.226872|3.306010|5.061144|5.502408|2.516142|3.539506|3.300870|5.130249|3.041645|3.317509|2.831034|2.376312|2.274637|2.503124|2.076769|2.001606|1.814639|2.106497|0.072827|0.079794|0.092496|0.078715|0.090544|0.140686|0.104761|0.107988|0.120011|0.500000|
|2.378376|2.566980|3.075394|4.380499|3.670800|5.199232|10.364164|5.962088|4.470182|4.622327|8.836935|8.903996|17.538354|6.032038|4.659004|3.530589|5.306182|6.013799|2.722130|3.367376|2.774207|4.339035|2.710828|3.071322|2.761513|2.312303|2.151100|2.286066|2.077731|2.027665|1.798400|2.158102|0.059133|0.063514|0.071119|0.064292|0.072039|0.098384|0.080608|0.093026|0.095137|0.304042|0.500000|
|2.545601|2.672876|3.099417|4.197010|3.526438|4.722228|8.708283|5.621851|4.378362|4.728962|9.537455|8.861969|17.600692|7.003980|6.398035|3.646637|5.353322|6.462033|2.886408|3.274763|2.593294|4.115443|2.452071|2.648007|2.365518|2.042883|1.952679|2.100722|1.836764|1.769517|1.626585|1.900348|0.063546|0.066831|0.078555|0.065537|0.076277|0.102401|0.079671|0.087146|0.097235|0.300921|0.301332|0.500000|
|2.036378|2.171960|2.440101|3.462114|2.966701|3.778473|6.568705|4.897176|4.487494|5.696149|12.579745|7.393461|7.550374|17.642841|8.851361|4.650491|6.469376|8.890482|3.783405|3.335347|2.229091|3.531901|2.212255|2.438795|2.283764|1.992147|1.865682|1.944902|1.842636|1.772581|1.627783|1.969506|0.052159|0.053525|0.060926|0.054908|0.062859|0.076130|0.062967|0.078181|0.081479|0.147206|0.216453|0.230910|0.500000|
|1.891947|2.036124|2.228180|3.212085|2.797045|3.378438|5.584216|4.493855|4.774320|6.980723|12.512129|5.851595|4.915495|17.720733|8.852135|6.677629|8.579774|14.833650|5.642939|3.622172|2.094092|3.314855|2.114674|2.314017|2.214157|1.968035|1.843165|1.896646|1.845357|1.749177|1.642928|2.015427|0.049200|0.049321|0.055951|0.052048|0.059925|0.067950|0.056997|0.076109|0.078213|0.107552|0.134771|0.140946|0.305497|0.500000|
|2.269811|2.348861|2.543569|3.434641|2.915552|3.505222|5.916306|4.373612|4.082853|4.963244|9.321337|5.915883|5.968954|8.779852|17.567647|4.250522|6.001879|8.440152|3.695916|3.147247|2.160577|3.474642|2.063049|2.170863|1.991059|1.778419|1.720151|1.829978|1.628254|1.548587|1.471908|1.708971|0.058643|0.058512|0.070028|0.058144|0.069251|0.081173|0.064568|0.074508|0.085018|0.134757|0.137600|0.222808|0.211193|0.173115|0.500000|
|1.882925|1.952110|2.094693|2.879154|2.415059|2.833180|4.822752|3.480191|3.450243|4.355457|7.578052|4.456833|4.404550|8.865293|17.544088|4.165427|5.918261|9.201310|4.208181|2.770923|1.865494|3.020700|1.822782|1.935311|1.821592|1.642978|1.574224|1.643896|1.534421|1.467850|1.391908|1.630758|0.049268|0.049108|0.056892|0.049377|0.057212|0.064875|0.053985|0.063694|0.069264|0.100735|0.114236|0.147726|0.213258|0.213966|0.301362|0.500000|
|2.077343|2.183489|2.309523|3.196061|2.761445|3.186284|5.172747|4.094501|4.321320|5.797066|9.354101|5.046916|4.387140|8.816139|17.619267|5.691917|7.631434|13.172280|5.415008|3.402968|2.040339|3.271864|1.986742|2.084875|1.947586|1.764221|1.705523|1.792882|1.632752|1.534779|1.485496|1.741908|0.054604|0.053189|0.062823|0.054874|0.065535|0.071559|0.058235|0.072922|0.081595|0.102370|0.107392|0.138775|0.173421|0.210947|0.301305|0.301038|0.500000|
|1.609242|1.744330|1.822178|2.662595|2.293990|2.482652|3.983065|3.051522|3.709770|4.745306|5.515487|3.186720|2.669425|4.180096|3.825035|7.217358|13.015050|16.420704|17.642601|3.454014|1.796227|2.876138|1.857653|1.978020|1.964491|1.837049|1.740211|1.746387|1.776744|1.641569|1.631239|1.998194|0.043036|0.041720|0.046441|0.045799|0.052222|0.053289|0.046543|0.065680|0.065618|0.065795|0.072243|0.073828|0.097421|0.142303|0.088800|0.100650|0.119600|0.500000|
|1.722846|1.858313|1.903951|2.744022|2.372395|2.512278|3.973991|3.079618|3.782181|4.748583|5.413127|3.165832|2.636932|3.974412|3.988633|7.201551|12.977052|16.432532|17.644209|3.576430|1.828622|2.937842|1.856108|1.932927|1.884498|1.773136|1.714130|1.747139|1.689525|1.549982|1.568038|1.864697|0.046449|0.044162|0.049987|0.048489|0.056486|0.055860|0.048139|0.067149|0.069913|0.065899|0.069091|0.074047|0.090814|0.124246|0.094384|0.102050|0.135167|0.300404|0.500000|
|1.619124|1.724039|1.791918|2.557410|2.179645|2.380723|3.864920|2.917637|3.381768|4.377998|5.566253|3.179936|2.744859|4.615009|4.729716|5.943799|9.284537|16.930243|17.657063|3.023188|1.706141|2.754651|1.726676|1.820441|1.776563|1.654181|1.583780|1.612016|1.584080|1.479639|1.460159|1.741085|0.043366|0.041916|0.047324|0.044829|0.051582|0.053090|0.045825|0.060809|0.063132|0.067150|0.073197|0.078934|0.104934|0.154950|0.105318|0.129227|0.157450|0.298452|0.298560|0.500000|
|2.959902|3.668067|3.813217|6.263328|6.728522|5.661147|7.429007|6.371705|8.857807|5.850605|6.033624|4.560060|3.445390|3.347433|3.042405|4.972193|9.222729|6.716842|3.199348|17.564259|3.889584|5.690143|3.943669|3.884300|3.462700|3.175860|3.215695|3.534080|2.709389|2.321924|2.441917|2.878402|0.077343|0.072804|0.082515|0.094988|0.120177|0.107068|0.088371|0.217182|0.219449|0.094528|0.085752|0.086330|0.083457|0.088436|0.083897|0.072357|0.089422|0.084969|0.091849|0.077094|0.500000|
|2.339557|2.756254|2.898493|4.628556|4.509119|4.407918|6.218699|5.464038|8.889235|7.020595|6.397976|4.343013|3.242939|3.610523|3.162013|6.979229|15.403587|8.395821|4.018994|17.720758|3.046613|4.588586|3.248345|3.397474|3.258910|3.016333|2.914667|3.003530|2.711354|2.324841|2.431519|3.050017|0.061729|0.059068|0.065728|0.072617|0.086121|0.082261|0.070408|0.144137|0.131405|0.084953|0.083603|0.082099|0.087989|0.100773|0.083096|0.075910|0.094160|0.110412|0.114740|0.092044|0.302278|0.500000|
|2.571362|3.151761|3.477936|6.048183|6.307692|5.890549|7.937913|6.537219|8.894425|5.798840|6.041990|4.623654|3.496045|3.353363|2.873051|4.859135|9.175387|6.478030|3.092759|17.555706|4.011632|5.727141|4.538935|4.931092|4.602058|4.052918|3.838073|4.008288|3.418458|2.851949|2.929770|3.796408|0.066430|0.065498|0.071070|0.083817|0.096431|0.096444|0.083993|0.236136|0.163730|0.094717|0.091219|0.084673|0.085885|0.090839|0.077765|0.069510|0.081723|0.085789|0.085364|0.074433|0.301907|0.302701|0.500000|
|2.851126|3.511925|4.581798|8.849272|6.535636|6.794138|12.992860|4.917474|4.125691|3.318611|4.446379|3.954669|3.663605|2.690977|2.334631|2.735831|4.711448|4.212164|2.056228|4.073608|6.889838|9.033368|8.898813|17.731919|8.952203|5.615179|4.971008|5.665059|4.080065|3.793786|3.208870|3.794083|0.069959|0.077493|0.077049|0.095315|0.094315|0.121058|0.122776|0.193731|0.132405|0.110953|0.101611|0.084573|0.075995|0.070129|0.066317|0.058421|0.062400|0.056830|0.055339|0.052823|0.107657|0.094352|0.134592|0.500000|
|2.128219|2.510025|2.944294|5.068087|3.914145|3.993302|7.107630|3.562301|3.388598|2.894651|3.756918|3.062569|2.805559|2.366369|2.035841|2.544050|4.541262|3.931466|1.976166|3.535807|4.094699|6.124862|5.661395|9.017045|17.730792|8.875783|5.669127|4.982008|6.975202|6.548156|4.504584|6.538216|0.054237|0.057988|0.057527|0.069980|0.069097|0.078503|0.079743|0.124998|0.090387|0.079672|0.080827|0.067289|0.066572|0.064382|0.056149|0.052008|0.054895|0.056223|0.052932|0.050557|0.089577|0.088135|0.120796|0.218756|0.500000|
|2.169152|2.597753|2.747805|4.577697|3.237048|2.785990|4.713993|2.482818|2.494679|2.141611|2.696596|2.127411|1.950096|1.730456|1.581256|1.984557|3.679817|3.104289|1.619332|2.862036|4.145925|6.915236|5.664349|4.974110|5.665360|8.881833|17.767579|9.012904|6.807870|4.904370|7.603462|4.879538|0.057391|0.059051|0.055972|0.078458|0.071658|0.068514|0.074570|0.104696|0.080929|0.056220|0.053427|0.049112|0.047280|0.047095|0.044035|0.040606|0.043964|0.045594|0.045051|0.041497|0.080327|0.073926|0.092763|0.107907|0.123973|0.500000|
|2.952061|3.762612|3.935227|6.814918|4.311383|3.373416|5.674602|2.827057|2.741512|2.292240|2.916614|2.366595|2.180369|1.844182|1.707837|2.066377|3.756848|3.230173|1.658789|3.111944|7.175445|12.498869|8.952558|5.670816|4.981928|5.619823|8.920866|17.732674|4.045503|3.383156|3.913762|3.364268|0.077107|0.080184|0.073427|0.120887|0.100910|0.091738|0.106384|0.135679|0.106664|0.064580|0.058340|0.054755|0.050300|0.049154|0.048415|0.043409|0.047477|0.045814|0.046388|0.042640|0.092106|0.077133|0.098130|0.124430|0.108047|0.218224|0.500000|
|1.741596|1.987053|2.200068|3.511828|2.511571|2.421053|4.357727|2.202136|2.147090|1.922889|2.514228|1.983992|1.887230|1.660394|1.490954|1.779325|3.227926|2.848934|1.487471|2.281757|2.987564|5.025144|3.798298|4.255363|5.647140|6.905577|5.366215|4.139223|8.743864|17.554568|6.916595|5.488101|0.045461|0.048468|0.046243|0.057471|0.053840|0.057342|0.061786|0.076748|0.061917|0.053934|0.053853|0.047348|0.046613|0.045581|0.041281|0.038912|0.040604|0.042398|0.040428|0.038649|0.060889|0.059667|0.072737|0.102124|0.154518|0.141248|0.098343|0.500000|
|1.568088|1.774293|1.943310|3.073003|2.276550|2.234741|3.964940|2.106078|2.102262|1.915302|2.483282|1.919086|1.808105|1.654503|1.477013|1.805357|3.308772|2.895624|1.527026|2.241046|2.511214|4.168727|3.108102|3.527748|4.677117|5.497784|4.223388|3.321442|8.771961|17.537367|7.070620|6.908462|0.041196|0.043250|0.042058|0.050729|0.048813|0.051494|0.053769|0.069930|0.056992|0.050751|0.051935|0.045610|0.046303|0.046066|0.040443|0.038736|0.040332|0.044057|0.041360|0.039596|0.058796|0.059894|0.071285|0.087586|0.138973|0.114471|0.080463|0.301059|0.500000|
|1.747700|1.996346|2.250505|3.630959|2.690218|2.696289|4.867841|2.491729|2.426911|2.180801|2.857826|2.253933|2.131309|1.881027|1.655847|2.003725|3.617770|3.190699|1.652533|2.538830|2.977163|4.825199|3.796815|4.699714|6.796984|6.844849|4.710311|3.816896|8.693455|17.573476|5.513430|6.870615|0.045304|0.048273|0.047035|0.056574|0.054570|0.059815|0.062450|0.082653|0.065587|0.060180|0.061816|0.052861|0.053124|0.051922|0.045518|0.043161|0.044804|0.047429|0.044426|0.042800|0.065893|0.066300|0.082047|0.117185|0.228589|0.116264|0.088719|0.301957|0.302093|0.500000|
|1.771996|2.059699|2.165497|3.496489|2.616620|2.375576|3.999962|2.234291|2.322293|2.052342|2.554747|1.957149|1.781050|1.663360|1.510461|1.961857|3.711869|3.077502|1.634132|2.675702|2.912246|4.807059|3.698507|3.706020|4.581113|6.728703|6.688648|4.584896|8.711927|5.510322|17.555025|6.940304|0.047302|0.047969|0.046707|0.060367|0.057911|0.055974|0.058302|0.084125|0.066973|0.050177|0.049393|0.045208|0.045290|0.046150|0.041427|0.039104|0.042161|0.046830|0.045373|0.041732|0.072567|0.072210|0.086416|0.086235|0.113610|0.230723|0.114464|0.140624|0.142952|0.122298|0.500000|
|1.577140|1.798140|1.910668|3.025165|2.253296|2.122433|3.652647|2.014208|2.068947|1.869745|2.366384|1.806390|1.670215|1.566095|1.417492|1.794491|3.363084|2.856233|1.524238|2.300575|2.486214|4.154005|3.074158|3.229435|4.073003|5.464998|4.798952|3.556851|8.831632|7.048534|17.555597|7.060881|0.041996|0.043089|0.041916|0.052152|0.050107|0.050030|0.052134|0.070548|0.057572|0.046849|0.046984|0.042515|0.043067|0.043693|0.038769|0.037027|0.039284|0.043958|0.041934|0.039238|0.061455|0.062461|0.073139|0.077837|0.108872|0.148247|0.088939|0.171488|0.215761|0.143248|0.302344|0.500000|
|1.744290|2.008284|2.135433|3.407968|2.455783|2.255012|3.907179|2.076310|2.092115|1.860672|2.371620|1.841979|1.715034|1.557891|1.419030|1.755845|3.256430|2.791828|1.475952|2.325139|2.917273|4.961281|3.691421|3.698877|4.575359|6.719220|6.694145|4.589187|8.712220|6.950518|17.557899|5.511088|0.046333|0.047973|0.045779|0.059256|0.055265|0.054871|0.058856|0.076771|0.062140|0.048828|0.047895|0.043518|0.042935|0.042926|0.039206|0.036910|0.039257|0.042058|0.040742|0.038090|0.063391|0.061758|0.074002|0.086172|0.113620|0.232204|0.114924|0.206654|0.174626|0.140645|0.300809|0.302394|0.500000|
|1.787647|2.069949|2.300562|3.788001|3.023612|3.026527|5.139345|2.952508|3.062491|2.724257|3.402609|2.603726|2.331441|2.190918|1.892719|2.546446|4.741896|3.927118|2.033500|3.358228|2.965325|4.614678|3.801954|4.712761|6.810203|6.846738|4.700060|3.807327|8.693184|6.867495|5.513549|17.572576|0.046617|0.048228|0.048501|0.057953|0.058384|0.061905|0.061423|0.097615|0.074563|0.064056|0.066872|0.057622|0.060449|0.061621|0.051091|0.048838|0.051884|0.059374|0.054628|0.051524|0.083374|0.089772|0.113896|0.117238|0.228111|0.115851|0.088290|0.140146|0.170034|0.204378|0.140547|0.143356|0.122307|0.500000|
|1.596074|1.824268|1.974497|3.164516|2.464640|2.409204|4.105304|2.358491|2.469093|2.246437|2.810483|2.118148|1.923766|1.850441|1.635144|2.165159|4.086946|3.402968|1.806978|2.735607|2.503675|4.031736|3.110132|3.532739|4.681100|5.497166|4.214274|3.314060|8.771155|6.910965|7.067209|17.538475|0.042154|0.043211|0.043075|0.051691|0.051434|0.052784|0.053111|0.078155|0.062487|0.052978|0.054786|0.048519|0.050843|0.052332|0.044140|0.042619|0.045181|0.052956|0.049061|0.046077|0.069992|0.075190|0.088950|0.087604|0.138898|0.114024|0.080118|0.140871|0.207400|0.170234|0.174127|0.216077|0.143008|0.302134|0.500000|
|1.807948|2.111221|2.277888|3.754435|3.005242|2.845701|4.688366|2.783137|2.991610|2.629381|3.192165|2.411385|2.128673|2.045505|1.803761|2.517627|4.836943|3.847148|2.021742|3.506504|2.964781|4.644153|3.802299|4.265954|5.651419|6.898557|5.334477|4.114139|8.741587|5.487334|6.920547|17.550400|0.047715|0.048361|0.048607|0.059906|0.060348|0.060458|0.060108|0.099558|0.075939|0.058713|0.059591|0.053311|0.055388|0.057534|0.048730|0.046388|0.050281|0.058920|0.055402|0.050807|0.089183|0.095985|0.119560|0.102068|0.154091|0.139906|0.097283|0.122486|0.140864|0.140137|0.206446|0.172000|0.140592|0.301869|0.301155|0.500000|
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