Version2.1
2020-12-26T21:44:05Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
10-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC[C@@H](C)CN1C(=O)[C@@H]([NH2+]C12CCN(CC2)S(=O)(=O)c3cccc(c3)C(F)(F)F)[C@@H](C)CC C36028170
RHF
6-31G(d)
(6D,7F)
CC[C@@H](C)CN1C(=O)[C@@H]([NH2+]C12CCN(CC2)S(=O)(=O)c3cccc(c3)C(F)(F)F)[C@@H](C)CC
C01[X(C23H35F3N3O3S1)]
198
C1
569
CC[C@H](CN1C(=O)[C@@H]([NH2+]C21CCN(CC2)S(=O)(=O)c1cccc(c1)C(F)(F)F)[C@H](CC)C)C
CC[C@H](CN1C(=O)[C@@H]([NH2+]C21CCN(CC2)S(=O)(=O)c1cccc(c1)C(F)(F)F)[C@H](CC)C)C
CC[C@@H](C)CN1C(=O)[C@@H]([NH2+]C12CCN(CC2)[S](=O)(=O)c3cccc(c3)C(F)(F)F)[C@@H](C)CC
InChIKey=RXAIQWZCCFTHSN-UWVAXJGDSA-O
InChI=1S/C23H34F3N3O3S/c1-5-16(3)15-29-21(30)20(17(4)6-2)27-22(29)10-12-28(13-11-22)33(31,32)19-9-7-8-18(14-19)23(24,25)26/h7-9,14,16-17,20,27H,5-6,10-13,15H2,1-4H3/p+1/t16-,17+,20+/m1/s1
InChI=1/C23H34F3N3O3S/c1-5-16(3)15-29-21(30)20(17(4)6-2)27-22(29)10-12-28(13-11-22)33(31,32)19-9-7-8-18(14-19)23(24,25)26/h7-9,14,16-17,20,27H,5-6,10-13,15H2,1-4H3/p+1/t16-,17+,20+/m1/s1/fC23H35F3N3O3S/h27H/q+1
CC[C@@H](C)CN1C(=O)[C@@H]([NH2+]C12CCN(CC2)S(=O)(=O)c3cccc(c3)C(F)(F)F)[C@@H](C)CC
C01[X(C23H35F3N3O3S1)]
198
C01
569
CC[C@H](CN1C(=O)[C@@H]([NH2+]C21CCN(CC2)S(=O)(=O)c1cccc(c1)C(F)(F)F)[C@H](CC)C)C
CC[C@H](CN1C(=O)[C@@H]([NH2][C@@]21CCN(CC2)[S@]([O])(=O)[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F)[C@H](CC)C)C
CC[C@@H](C)CN1C(=O)[C@@H]([NH2]C12CCN(CC2)[S]([O])(=O)[C]3[CH][CH][CH][C]([CH]3)C(F)(F)F)[C@@H](C)CC
InChIKey=ADWDSRPAOJSSEG-UWVAXJGDSA-N
InChI=1S/C23H35F3N3O3S/c1-5-16(3)15-29-21(30)20(17(4)6-2)27-22(29)10-12-28(13-11-22)33(31,32)19-9-7-8-18(14-19)23(24,25)26/h7-9,14,16-17,20H,5-6,10-13,15,27H2,1-4H3/t16-,17+,20+/m1/s1
InChI=1/C23H35F3N3O3S/c1-5-16(3)15-29-21(30)20(17(4)6-2)27-22(29)10-12-28(13-11-22)33(31,32)19-9-7-8-18(14-19)23(24,25)26/h7-9,14,16-17,20H,5-6,10-13,15,27H2,1-4H3/t16-,17+,20+/m1/s1
3958.8715592697
-1974.8654255
1-A
21919.8015
130
439
569
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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12.32829
7.2662 -0.0210 -0.3241
7.2735
|XX|YY|ZZ|XY|XZ|YZ|
-150.7950 -168.9577 -208.2700 -30.3783 -18.7748 8.3480
|XX|YY|ZZ|XY|XZ|YZ|
25.2126 7.0498 -32.2624 -30.3783 -18.7748 8.3480
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-119.4001 -42.6563 28.3739 62.4700 46.7783 -40.4184 6.0732 -19.7336 7.8097 15.0591
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-18734.5700 -5696.9505 -1709.7556 -807.8950 -381.8420 -52.5288 -23.8321 -198.8826 10.6272 -3771.0848 -3744.8426 -1268.5533 149.6088 13.5590 83.0322
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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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-4.3145 9.5056 15.4139 21.6912 36.6184 45.0929 46.5670 52.9041 62.0426 78.3200 84.8504 93.5705 99.6669 118.2771 137.3897 141.2382 153.9779 167.9742 205.9190 222.1103 226.4355 230.5513 242.3612 252.2137 254.0552 263.2871 271.7565 280.7995 295.7975 307.0242 322.2255 330.9860 345.6702 356.0076 368.1788 369.5295 394.1277 402.9845 418.0639 448.9646 451.6239 457.9764 468.4746 484.9615 489.1707 505.3658 527.3440 541.6524 544.1412 557.1184 582.4554 600.5223 622.5705 636.7289 656.6514 680.4474 689.3359 710.9299 716.9327 743.3758 752.3551 768.1156 807.4131 831.2506 836.9499 850.9695 854.1946 873.1008 889.0990 908.9288 911.0747 913.8282 961.6694 968.7220 986.5761 1000.3161 1016.0275 1030.7274 1051.1884 1053.1642 1058.4666 1062.9310 1080.8526 1081.7641 1087.9058 1090.1926 1101.3645 1105.5389 1123.2569 1125.7506 1134.3499 1138.9736 1139.5653 1167.4750 1177.7629 1194.4317 1205.9079 1220.0043 1224.4998 1249.3591 1251.3695 1252.4084 1258.5398 1263.2824 1275.3805 1286.4184 1305.1872 1308.5506 1329.4912 1331.5182 1353.0788 1361.0947 1381.8939 1402.1036 1407.4432 1410.0496 1413.5887 1430.4193 1439.9363 1441.4971 1446.1568 1454.6077 1456.3649 1480.1110 1481.6514 1488.4253 1502.2069 1513.2903 1515.8952 1522.1223 1525.0541 1527.9981 1534.8950 1550.0403 1552.1279 1558.0380 1568.8261 1571.9504 1572.7567 1574.7167 1579.2120 1586.5142 1595.9026 1626.9317 1628.2796 1630.3122 1636.5034 1639.0986 1640.9799 1641.7566 1643.2432 1645.8737 1648.7657 1652.5957 1653.4634 1654.3800 1658.6033 1661.5782 1662.2091 1787.4745 1817.3254 1820.7896 2012.4213 3173.2544 3185.8801 3186.4128 3189.2807 3203.7428 3208.7755 3212.3958 3218.1238 3223.7714 3227.8406 3246.6311 3262.3906 3268.7088 3271.1378 3272.3930 3274.2456 3275.7081 3279.0678 3285.8231 3287.3265 3289.0109 3290.0951 3294.2027 3302.8110 3304.0754 3319.6046 3323.6521 3325.7563 3363.1576 3394.5828 3410.9575 3417.9298 3420.2632 3673.5225 3741.5626
18.1497 5.4286 7.1741 6.0113 3.7579 3.8936 2.6238 3.6917 3.2182 2.3294 2.2826 3.5167 4.5335 10.5854 5.2324 5.5067 4.0285 3.4301 5.3068 1.6412 1.7250 1.1491 2.6665 2.7492 2.5700 2.2602 3.4019 1.6121 5.5052 3.6400 2.3472 2.1760 2.7106 4.6603 2.4674 6.6871 3.5181 5.0885 2.8867 2.6186 2.4632 2.3689 4.2194 3.1037 2.8841 4.0814 3.3254 5.0026 5.3192 3.2180 3.9831 3.7013 6.0258 10.4721 6.6670 4.3962 5.9317 4.1757 4.2147 5.0163 6.5154 2.2655 9.5707 1.6938 1.4399 3.0020 1.7202 1.6396 1.9687 3.5726 1.5730 2.5106 1.6851 2.5298 2.3394 2.6245 2.5509 2.4884 1.6122 1.8569 1.4454 1.2957 1.9664 1.5067 4.7539 1.9194 1.6179 1.9044 2.2221 1.9488 2.2549 1.4269 2.3299 2.2625 3.7856 2.6301 1.6408 1.9889 2.1214 2.3290 2.1782 2.8280 3.7117 2.8508 2.7176 1.9588 2.0317 1.9824 2.0583 1.6013 1.2456 11.7572 1.4851 7.1683 1.3488 1.2992 1.3318 1.7013 1.9071 2.5666 1.1943 1.3176 1.5665 3.3318 1.7651 1.4051 1.4787 1.4102 1.4013 1.3817 1.3098 1.4014 1.3920 1.3844 1.3225 1.3605 1.6052 1.3021 1.2694 1.2764 1.3739 1.4456 3.3504 1.1006 1.0793 1.0596 1.0847 1.0431 1.0430 1.0921 1.0698 1.0814 1.0468 1.0772 1.0806 2.3860 1.0503 1.0679 1.0768 5.2623 5.3905 1.0800 11.8923 1.0822 1.0653 1.0600 1.0815 1.0694 1.0440 1.0423 1.0395 1.0958 1.0672 1.0651 1.0653 1.0961 1.0675 1.1001 1.0827 1.0998 1.0759 1.0868 1.1036 1.0977 1.0908 1.1027 1.1009 1.1017 1.1048 1.1029 1.1058 1.0998 1.0903 1.0949 1.0931 1.0964 1.0552 1.0971
0.0002 0.0003 0.0010 0.0017 0.0030 0.0047 0.0034 0.0061 0.0073 0.0084 0.0097 0.0181 0.0265 0.0872 0.0582 0.0647 0.0563 0.0570 0.1326 0.0477 0.0521 0.0360 0.0923 0.1030 0.0977 0.0923 0.1480 0.0749 0.2838 0.2022 0.1436 0.1405 0.1908 0.3480 0.1971 0.5380 0.3220 0.4869 0.2973 0.3110 0.2960 0.2927 0.5456 0.4301 0.4066 0.6142 0.5448 0.8647 0.9279 0.5885 0.7961 0.7864 1.3761 2.5014 1.6937 1.1993 1.6607 1.2435 1.2764 1.6332 2.1729 0.7875 3.6761 0.6896 0.5943 1.2808 0.7395 0.7364 0.9169 1.7390 0.7693 1.2353 0.9182 1.3988 1.3416 1.5473 1.5515 1.5576 1.0496 1.2135 0.9541 0.8625 1.3535 1.0388 3.3150 1.3441 1.1563 1.3714 1.6518 1.4551 1.7095 1.0906 1.7826 1.8169 3.0938 2.2108 1.4058 1.7442 1.8741 2.1419 2.0097 2.6135 3.4638 2.6805 2.6045 1.9099 2.0391 1.9999 2.1436 1.6727 1.3436 12.8330 1.6709 8.3028 1.5742 1.5219 1.5680 2.0510 2.3297 3.1423 1.4716 1.6426 1.9575 4.3005 2.2831 1.8341 1.9660 1.9027 1.8973 1.8861 1.7948 1.9277 1.9322 1.9597 1.8771 1.9458 2.3277 1.8957 1.8500 1.8649 2.0187 2.1438 5.0276 1.7164 1.6860 1.6593 1.7116 1.6512 1.6547 1.7343 1.7020 1.7259 1.6766 1.7334 1.7406 3.8476 1.7024 1.7371 1.7529 9.9061 10.4892 2.1095 28.3761 6.4208 6.3708 6.3408 6.4816 6.4671 6.3331 6.3370 6.3427 6.7098 6.5511 6.6146 6.6804 6.9004 6.7303 6.9411 6.8387 6.9532 6.8158 6.9132 7.0264 6.9962 6.9566 7.0501 7.0754 7.0863 7.1731 7.1784 7.2060 7.3295 7.4022 7.5054 7.5235 7.5568 8.3898 9.0487
0.0264 2.8263 1.2013 1.5471 0.3091 1.0324 0.3533 2.6177 1.4813 0.5542 1.3041 1.6494 5.7402 2.1685 3.5590 3.5180 2.7216 4.2812 1.5685 0.5982 0.5842 0.2537 0.9922 2.3322 1.2158 0.5890 1.1177 2.2330 1.4027 1.0944 0.9788 4.8689 1.4473 1.7745 4.4012 5.5195 2.0178 2.0080 18.8734 0.6672 4.9040 0.5495 4.9042 2.4248 1.7815 1.2864 1.8910 8.9609 9.0440 4.8287 19.9661 10.6236 12.7899 4.4441 112.4445 13.6595 7.2580 21.2060 39.8731 14.7212 165.6803 47.1840 86.6878 12.7752 0.0362 11.1703 8.6677 1.0980 4.1162 22.5795 20.8154 5.9758 38.4026 5.2229 6.7654 105.0319 9.8598 48.1175 5.1508 17.1396 7.9988 3.4435 25.5685 1.9476 4.7545 9.4937 2.6909 2.2756 62.7752 11.0627 25.5093 1.7042 22.4528 14.2079 82.1750 30.5544 1.3888 33.8372 1.3319 4.0361 4.5501 16.0194 181.5160 66.9147 36.8499 42.6250 21.0658 8.4574 43.9604 12.8863 17.1240 305.1803 59.6629 178.9695 14.7813 14.4573 2.0893 196.6633 70.6640 152.8581 11.0600 52.4939 38.1344 282.8131 118.4406 9.0045 20.9818 33.5891 57.6566 5.4178 12.6540 3.2164 34.7879 25.4151 129.0660 6.3034 116.9460 0.7860 3.1947 0.9931 36.8986 44.4465 39.8567 2.6896 0.9137 4.0642 0.3678 7.4005 6.9274 2.6153 11.5828 10.6612 16.8042 11.2255 3.1645 2.0180 4.2996 6.6884 17.2399 12.7431 27.1403 67.2727 371.6801 25.3946 31.0884 66.1894 25.8341 32.4920 22.4500 21.6673 19.5236 32.8464 7.8797 11.2318 20.5401 4.4172 10.7145 10.7360 31.5322 71.5117 39.4075 2.3118 34.9037 25.8264 25.9444 36.6357 28.6645 4.9958 22.5045 11.6323 4.3842 0.5052 2.0223 0.4468 2.4390 1.0324 55.5148 77.8734
0.0338 0.3065 1.1794 0.6679 0.2410 0.4858 0.2117 1.1952 1.4139 0.4701 0.1456 0.9930 0.7041 0.2747 0.8690 2.5399 0.5289 0.8743 2.6945 0.2078 0.1890 0.1776 0.6494 0.4631 0.3069 2.8418 1.0442 0.2743 3.9310 0.6425 0.7067 0.7149 1.4053 0.5187 0.4091 2.0530 0.5845 1.3159 0.9670 0.9907 1.7260 0.8094 0.9648 0.2439 0.6529 0.5585 0.2321 1.2868 1.8996 1.4780 1.9326 0.4073 2.8056 1.1734 0.6595 4.1224 3.0529 2.8778 4.1195 1.4629 15.8328 0.4377 2.5860 0.1981 4.0032 2.5766 2.1914 4.5239 9.8136 5.0995 1.8040 2.4801 2.4337 2.0241 6.7153 2.6045 4.3929 2.0871 2.8734 3.7966 0.4008 2.7640 1.5336 3.4390 26.7491 7.1884 7.9805 2.8520 2.1959 1.8546 5.6260 1.0861 10.9666 1.9081 1.6681 1.4330 1.9945 1.7095 2.3672 5.0437 6.4312 4.6835 11.9170 7.1821 1.2603 3.0991 6.6747 1.8144 3.6130 1.2492 4.8792 2.0108 1.7727 1.4960 4.6291 2.7849 1.5129 0.5701 9.5932 7.1868 13.9464 16.9516 1.7648 4.3635 2.7962 7.8860 2.1741 1.7097 4.9843 1.2114 0.3225 2.1848 4.3355 3.0142 1.6593 2.9128 4.8910 4.8033 3.8989 2.9351 0.9594 2.3645 1.3337 5.1860 3.5231 29.1486 35.3392 10.2797 4.9081 3.0166 23.0052 5.6333 26.3941 2.4140 3.4399 1.1811 8.7818 2.8547 12.5219 21.7761 17.7979 7.0420 13.2922 49.3825 51.0776 70.4470 65.4463 43.4894 78.2933 138.0613 134.5172 33.5896 81.7809 42.5565 20.6595 77.4111 59.6852 96.1327 49.7814 9.5389 116.9250 57.4639 66.5979 55.0089 121.7952 55.7679 79.9431 32.1166 73.2823 80.8460 6.9574 50.0639 59.1720 52.2124 32.6166 174.0438 37.3498 22.5859
0.7406 0.7398 0.7485 0.7450 0.7390 0.7500 0.7500 0.7196 0.6600 0.7274 0.6348 0.5633 0.7492 0.2971 0.3818 0.7500 0.6435 0.7070 0.5072 0.7494 0.6461 0.1057 0.6341 0.5475 0.7153 0.2555 0.3337 0.3366 0.2355 0.7463 0.6803 0.1960 0.1952 0.4252 0.5469 0.7198 0.7084 0.0826 0.7481 0.6850 0.2964 0.0916 0.6148 0.5846 0.1567 0.7247 0.5357 0.2374 0.7436 0.6949 0.1504 0.4184 0.1822 0.2170 0.7208 0.2882 0.0378 0.7491 0.0946 0.3998 0.0432 0.2635 0.4275 0.6194 0.0498 0.1023 0.7116 0.2695 0.1297 0.2076 0.3697 0.7016 0.6839 0.6675 0.7495 0.7498 0.7115 0.7294 0.7148 0.6341 0.3085 0.5208 0.6885 0.1248 0.1016 0.5200 0.7155 0.3236 0.5825 0.7211 0.4589 0.4712 0.3638 0.7386 0.4913 0.4865 0.7233 0.4454 0.5052 0.3590 0.7248 0.6245 0.0304 0.2998 0.7147 0.7437 0.7045 0.6140 0.5308 0.3224 0.7416 0.7500 0.4607 0.6164 0.5683 0.7307 0.7433 0.4591 0.6653 0.6365 0.7394 0.6994 0.1580 0.0742 0.6524 0.7446 0.4654 0.5402 0.7500 0.7433 0.1710 0.7195 0.5502 0.5017 0.1451 0.6920 0.7287 0.6018 0.6685 0.6117 0.4052 0.6877 0.7146 0.7500 0.7495 0.7320 0.6895 0.7071 0.7332 0.7487 0.7313 0.7342 0.7471 0.6613 0.7096 0.5467 0.7435 0.5915 0.7117 0.6229 0.6914 0.6532 0.3798 0.6496 0.1745 0.1345 0.4922 0.3211 0.0666 0.0122 0.0302 0.7119 0.1042 0.2089 0.7311 0.7498 0.2021 0.5919 0.2470 0.7388 0.1152 0.1286 0.6800 0.4524 0.1135 0.7332 0.6074 0.6110 0.6691 0.5278 0.7417 0.5170 0.6716 0.4338 0.2543 0.1609 0.0509 0.7270
0.8510 0.8505 0.8561 0.8538 0.8499 0.8571 0.8571 0.8370 0.7952 0.8422 0.7766 0.7207 0.8566 0.4581 0.5526 0.8571 0.7831 0.8284 0.6730 0.8568 0.7850 0.1911 0.7761 0.7076 0.8340 0.4070 0.5004 0.5037 0.3812 0.8547 0.8098 0.3278 0.3267 0.5966 0.7071 0.8371 0.8293 0.1527 0.8559 0.8131 0.4573 0.1678 0.7615 0.7379 0.2710 0.8404 0.6977 0.3837 0.8530 0.8200 0.2615 0.5900 0.3082 0.3566 0.8378 0.4475 0.0729 0.8566 0.1729 0.5712 0.0827 0.4171 0.5990 0.7650 0.0948 0.1856 0.8315 0.4246 0.2297 0.3439 0.5398 0.8246 0.8123 0.8006 0.8568 0.8570 0.8314 0.8435 0.8337 0.7761 0.4716 0.6849 0.8155 0.2219 0.1845 0.6842 0.8342 0.4890 0.7362 0.8380 0.6291 0.6405 0.5335 0.8497 0.6589 0.6545 0.8394 0.6163 0.6713 0.5283 0.8405 0.7689 0.0590 0.4613 0.8336 0.8530 0.8266 0.7608 0.6935 0.4875 0.8516 0.8571 0.6308 0.7627 0.7247 0.8444 0.8527 0.6293 0.7990 0.7779 0.8502 0.8231 0.2729 0.1381 0.7897 0.8536 0.6352 0.7014 0.8571 0.8528 0.2921 0.8369 0.7098 0.6682 0.2534 0.8180 0.8430 0.7514 0.8013 0.7591 0.5767 0.8150 0.8335 0.8571 0.8568 0.8452 0.8162 0.8284 0.8461 0.8563 0.8448 0.8468 0.8552 0.7961 0.8301 0.7069 0.8529 0.7433 0.8316 0.7676 0.8176 0.7902 0.5505 0.7876 0.2971 0.2370 0.6597 0.4861 0.1249 0.0242 0.0586 0.8317 0.1887 0.3456 0.8447 0.8570 0.3363 0.7436 0.3961 0.8498 0.2066 0.2280 0.8095 0.6229 0.2038 0.8461 0.7557 0.7585 0.8018 0.6910 0.8517 0.6816 0.8035 0.6051 0.4055 0.2772 0.0970 0.8419
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 1 6 6 7 6 8 6 1 7 1 1 6 6 6 7 6 6 16 8 8 6 6 6 6 6 6 6 9 9 9 6 1 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 12.00000 1.00783 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 18.99840 12.00000 1.00783 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
10055.9672 32111.6271 37781.5473
0.99989 -0.01493 0.00209 0.01488 0.99964 0.02240 -0.00242 -0.02236 0.99975
1
0.00861 0.00270 0.00229
0.17947 0.05620 0.04777
13.68 22.18 31.21 52.69 64.88 67.00 76.12 89.27 112.69 122.08 134.63 143.40 170.17 197.67 203.21 221.54 241.68 296.27 319.57 325.79 331.71 348.70 362.88 365.53 378.81 391.00 404.01 425.59 441.74 463.61 476.21 497.34 512.22 529.73 531.67 567.06 579.80 601.50 645.96 649.79 658.93 674.03 697.75 703.81 727.11 758.73 779.32 782.90 801.57 838.02 864.02 895.74 916.11 944.77 979.01 991.80 1022.87 1031.51 1069.55 1082.47 1105.15 1161.69 1195.98 1204.18 1224.36 1229.00 1256.20 1279.22 1307.75 1310.83 1314.80 1383.63 1393.77 1419.46 1439.23 1461.84 1482.99 1512.43 1515.27 1522.90 1529.32 1555.11 1556.42 1565.25 1568.54 1584.62 1590.62 1616.12 1619.70 1632.08 1638.73 1639.58 1679.74 1694.54 1718.52 1735.03 1755.31 1761.78 1797.55 1800.44 1801.94 1810.76 1817.58 1834.99 1850.87 1877.87 1882.71 1912.84 1915.76 1946.78 1958.31 1988.24 2017.31 2025.00 2028.75 2033.84 2058.05 2071.75 2073.99 2080.70 2092.86 2095.38 2129.55 2131.77 2141.51 2161.34 2177.29 2181.04 2189.99 2194.21 2198.45 2208.37 2230.16 2233.17 2241.67 2257.19 2261.69 2262.85 2265.67 2272.13 2282.64 2296.15 2340.79 2342.73 2345.66 2354.56 2358.30 2361.00 2362.12 2364.26 2368.05 2372.21 2377.72 2378.97 2380.28 2386.36 2390.64 2391.55 2571.78 2614.73 2619.71 2895.43 4565.61 4583.77 4584.54 4588.66 4609.47 4616.71 4621.92 4630.16 4638.29 4644.14 4671.18 4693.85 4702.94 4706.44 4708.24 4710.91 4713.01 4717.85 4727.57 4729.73 4732.15 4733.71 4739.62 4752.01 4753.83 4776.17 4781.99 4785.02 4838.83 4884.05 4907.61 4917.64 4921.00 5285.38 5383.27
0.620406
0.650987
0.651931
0.555391
-1974.245020
-1974.214439
-1974.213495
-1974.310034
3.237934D-04
MUNgauss
RevisionA2.0
retrievium
26-Dec-2020
DUDE CC[C@@H](C)CN1C(=O)[C@@H]([NH2+]C12CCN(CC2)S(=O)(=O)c3cccc(c3)C(F)(F)F)[C@@H](C)CC C36028170
RHF
6-31G(d)
(6D,10F)
C1
490.235124
|X|Y|Z|
126.269469 68.043049 36.687199
68.055865
17
|36.858105|
|12.456820|36.858105|
|7.377018|12.375134|36.858105|
|6.906796|8.917641|17.504908|0.500000|
|6.063522|7.462265|12.446029|0.247533|36.858105|
|4.901554|7.662467|12.395850|0.246131|7.500005|36.858105|
|3.726759|4.951385|7.475588|0.187764|6.263239|12.938116|53.358707|
|3.171433|4.025757|5.477053|0.134015|5.486930|7.771510|19.025852|36.858105|
|3.151811|3.993679|5.110866|0.118956|5.504618|6.743337|11.362947|16.037724|73.516695|
|2.604641|3.123165|4.020601|0.106559|4.058596|5.082710|11.034229|12.495390|14.085235|36.858105|
|2.384439|2.856131|3.511715|0.092891|3.434770|4.516967|8.875539|8.948612|11.934227|17.601992|0.500000|
|2.695974|3.193260|4.196775|0.119313|4.012109|5.145360|11.469321|8.184385|9.739698|12.680886|0.253451|53.358707|
|2.739900|3.162894|4.218154|0.123297|4.217982|4.754793|9.800617|6.902238|8.844953|9.225062|0.182673|25.687953|0.500000|
|2.400333|2.787923|3.498982|0.100616|3.320349|4.187474|8.232645|5.938776|7.819299|9.008431|0.229594|25.696863|0.326729|0.500000|
|3.190824|3.960379|5.395969|0.156652|4.546540|7.367639|17.827751|8.102652|9.702806|7.798537|0.185828|17.016754|0.254376|0.250539|36.858105|
|2.783028|3.427147|4.178608|0.117988|3.495260|5.740685|10.275534|5.959086|8.043637|6.067786|0.177528|10.473491|0.159328|0.208289|12.288211|36.858105|
|2.862136|3.486893|3.984851|0.116016|3.183112|5.133103|7.488370|4.292757|6.315882|4.117062|0.117534|6.762909|0.117037|0.136800|7.334083|12.385621|36.858105|
|2.909415|3.392327|3.884494|0.121185|3.111823|4.499248|6.470663|3.691400|5.480930|3.607046|0.098509|6.242958|0.115708|0.127636|6.454192|7.616584|13.059459|53.358707|
|3.502516|4.078483|4.964104|0.170063|3.824792|5.365820|7.588642|4.052248|5.944442|3.809376|0.098367|6.776785|0.133227|0.129375|7.392657|6.489376|7.873102|17.741743|36.858105|
|3.362928|3.957878|5.334027|0.178949|4.404653|5.935894|10.272325|5.247278|7.176329|5.119033|0.123938|10.546897|0.215493|0.185446|12.383379|7.388891|6.509500|10.496043|12.433050|36.858105|
|2.367118|2.646138|2.989620|0.092220|2.556447|3.326224|4.966424|3.063699|4.619275|3.196918|0.088603|5.560973|0.105562|0.122773|4.879528|5.644114|7.145919|15.588885|7.176627|5.780749|388.023441|
|2.372893|2.565989|2.885445|0.091534|2.501573|3.035962|4.445742|2.755301|4.211548|2.848833|0.076812|4.925901|0.098855|0.106132|4.170968|4.276456|5.012473|10.514080|6.797834|5.434788|94.898237|73.516695|
|2.179497|2.454568|2.826359|0.085049|2.495086|3.222004|5.100955|3.275265|4.864235|3.638579|0.103217|6.504644|0.119534|0.156687|5.212272|6.291290|6.473905|10.258865|5.592222|5.554049|94.083094|13.696975|73.516695|
|2.105016|2.330441|2.511714|0.075296|2.161228|2.786996|3.979536|2.541405|3.967453|2.609568|0.074265|4.213912|0.079721|0.092006|3.591741|4.339481|5.753681|9.622546|4.769354|3.886451|76.887664|12.906905|13.029957|36.858105|
|2.114127|2.298407|2.406480|0.072439|2.059598|2.596958|3.570986|2.277024|3.618923|2.280234|0.064145|3.602114|0.069447|0.076543|3.084152|3.547217|4.690344|7.896986|4.330101|3.402014|49.700315|11.000666|8.743340|13.675311|36.858105|
|1.894354|2.042839|2.099002|0.062084|1.821606|2.258082|3.076762|2.006506|3.243382|2.007253|0.056980|3.083291|0.059485|0.065440|2.578868|2.962582|3.746575|5.716806|3.336227|2.751692|33.828080|7.690196|6.796417|7.981913|13.832369|36.858105|
|1.726932|1.874167|1.935035|0.056431|1.701780|2.110426|2.915302|1.938591|3.146224|1.965380|0.056639|2.979114|0.056973|0.064000|2.438692|2.859769|3.492881|5.001769|2.923754|2.519075|30.023680|6.552051|6.580762|6.926172|7.939393|13.687294|36.858105|
|1.722490|1.891552|1.988528|0.057763|1.757857|2.207836|3.123506|2.092615|3.365056|2.162875|0.063168|3.295972|0.062225|0.072177|2.665694|3.223727|3.864082|5.361155|3.048610|2.697601|33.793945|6.898424|7.914036|7.989176|6.853934|7.921483|13.794663|36.858105|
|1.882640|2.089170|2.245043|0.065851|1.969958|2.523222|3.649526|2.408719|3.794710|2.521484|0.073549|3.964052|0.074072|0.088259|3.242475|4.034602|4.937656|7.043688|3.754849|3.307077|49.825660|9.011345|11.710645|13.806640|7.873067|6.847511|7.931840|13.710262|36.858105|
|1.550876|1.700878|1.786207|0.051233|1.605299|1.987850|2.832232|1.945100|3.161129|2.033065|0.060164|3.026871|0.057049|0.066664|2.377441|2.858439|3.227652|4.290664|2.546466|2.344050|26.061076|5.473849|6.603515|5.075476|4.445615|5.016571|7.557768|12.649751|7.664893|36.858105|
|1.453283|1.580962|1.637038|0.046758|1.476650|1.802923|2.529683|1.745394|2.872573|1.802355|0.053057|2.645674|0.050284|0.057472|2.077835|2.444914|2.753473|3.668696|2.238471|2.054830|21.455125|4.683451|5.305339|4.031047|3.850443|4.627545|6.989520|8.131402|5.278680|14.461289|97.533100|
|1.462235|1.592462|1.686796|0.048544|1.535260|1.861539|2.687864|1.863204|3.023542|1.980069|0.058434|2.960174|0.056248|0.065996|2.267376|2.666529|2.902348|3.937028|2.392713|2.251578|24.751797|5.341614|6.523628|4.499603|3.879101|4.176190|5.626377|8.152995|6.458321|14.425353|20.099134|97.533100|
|1.579368|1.753351|1.847949|0.052412|1.662348|2.094012|3.003907|2.085852|3.394110|2.189442|0.066000|3.209848|0.059590|0.070889|2.511842|3.105872|3.433386|4.321751|2.558835|2.397528|25.176877|5.153940|6.641272|4.568983|3.880349|4.129036|5.515495|8.166562|6.652335|14.377771|20.083517|20.175470|97.533100|
|2.327582|2.680869|3.349072|0.089442|3.626217|3.842417|7.157124|7.264000|11.009840|12.367777|0.244432|10.230470|0.205471|0.178615|5.022754|4.121143|3.116360|3.904364|3.054658|3.959629|18.910871|4.368449|5.350238|2.216260|1.965914|1.754462|1.724735|1.885192|2.159244|1.796341|3.620282|3.995020|4.314236|36.858105|
|2.123404|2.405748|2.950420|0.080867|3.118559|3.331806|6.038650|5.467653|8.269950|9.009370|0.211417|9.821989|0.201461|0.195569|4.637567|3.953603|3.018866|3.847269|2.959892|3.818813|19.334960|4.475844|5.623688|2.255568|1.980977|1.767549|1.747645|1.926232|2.217102|1.845376|3.697713|4.154405|4.421726|17.475781|0.500000|
|2.500348|2.815260|3.582898|0.096278|4.188632|3.806839|6.741885|6.252857|10.086182|7.449105|0.151857|8.248896|0.195739|0.139915|4.509104|3.515782|2.810911|3.660546|2.990035|3.894225|17.619721|4.213511|4.812073|2.057099|1.859968|1.657561|1.608856|1.730830|1.968237|1.634730|3.324254|3.636433|3.866134|12.418236|0.246550|36.858105|
|2.114062|2.425503|2.897598|0.075619|3.144101|3.325289|5.689103|5.790682|10.411876|7.570366|0.200588|6.726096|0.129908|0.125758|3.847367|3.445555|2.706000|3.330554|2.541353|3.093683|16.179666|3.723152|4.525309|1.970372|1.765571|1.603687|1.592991|1.737195|1.951851|1.682453|3.424794|3.733895|4.078774|12.358548|0.247714|7.436328|36.858105|
|1.867818|2.083619|2.430527|0.064320|2.670363|2.669577|4.348166|4.030271|7.327229|4.884594|0.130326|5.119814|0.103886|0.099574|3.020955|2.741567|2.248157|2.838197|2.165835|2.581252|14.112642|3.307586|3.924332|1.740397|1.573590|1.441756|1.435807|1.558111|1.731160|1.521135|3.119728|3.409433|3.658612|7.414133|0.191977|6.120772|12.456939|36.858105|
|17.582250|8.729261|6.549879|0.166048|6.563350|4.409871|4.782233|3.100985|5.590262|2.555692|0.064445|3.542920|0.074461|0.064196|2.977656|2.566564|2.569129|3.538461|3.102998|3.103258|15.418896|3.878301|3.610672|1.923959|1.917212|1.727664|1.589387|1.593712|1.738934|1.448208|3.056294|3.094038|3.323273|2.339152|0.058976|2.569488|2.135865|1.905444|0.500000|
|17.536465|8.763119|6.754463|0.207079|5.467975|4.562449|4.939167|3.031546|5.204710|2.556228|0.064803|3.709378|0.077838|0.067840|3.240670|2.803561|2.928169|4.207203|3.838646|3.595044|17.921381|4.593839|4.058250|2.216399|2.243704|1.989904|1.792860|1.779661|1.954145|1.588094|3.340731|3.377828|3.607210|2.287049|0.058679|2.464592|2.046469|1.817265|0.301458|0.500000|
|17.572112|8.825520|5.430668|0.141976|4.606131|4.110223|4.345444|2.777167|4.958097|2.319217|0.059991|3.242544|0.066579|0.059816|2.792599|2.523394|2.640379|3.630389|3.098890|2.910709|15.610165|3.901843|3.580846|2.000419|2.035081|1.848290|1.685052|1.665737|1.798199|1.503537|3.196143|3.176895|3.439652|2.083708|0.053187|2.206480|1.923707|1.712967|0.303007|0.302065|0.500000|
|8.853724|17.515944|8.838157|0.174422|6.868184|6.942227|6.277615|4.002635|7.466774|3.055938|0.078512|4.080653|0.081615|0.072953|3.601171|3.198121|3.184434|4.082168|3.446105|3.427409|17.008391|4.073355|4.019873|2.143613|2.104344|1.898324|1.765186|1.788060|1.957251|1.628224|3.421172|3.428750|3.806647|2.649245|0.065382|2.762124|2.462338|2.113158|0.211936|0.172803|0.211615|0.500000|
|8.910213|17.502268|8.846848|0.212149|5.478011|7.277543|6.443570|3.771606|6.499376|2.998329|0.077867|4.245814|0.084183|0.076931|3.987529|3.622713|3.893143|5.126798|4.432742|4.010013|20.259748|4.854693|4.597448|2.547808|2.542774|2.254221|2.048767|2.051450|2.261559|1.825603|3.821140|3.804805|4.229222|2.531442|0.063950|2.586796|2.297129|1.971402|0.173234|0.209372|0.218147|0.304094|0.500000|
|4.624189|5.442248|8.750798|0.212365|17.558834|6.806431|9.487487|6.375322|10.755785|4.800479|0.107426|6.476167|0.145375|0.105995|5.081987|3.695456|3.227913|4.316056|3.911262|4.865524|18.885003|4.622957|4.708621|2.200687|2.065667|1.817659|1.707194|1.781099|2.014160|1.631475|3.354487|3.538316|3.805721|4.373614|0.102530|5.387520|3.605222|3.029619|0.136108|0.123305|0.102719|0.140201|0.122839|0.500000|
|6.743497|6.782029|8.785644|0.214052|17.597948|5.468265|6.425088|4.219944|7.526694|3.370960|0.080746|4.633891|0.101177|0.080619|3.769911|2.994193|2.806733|3.840603|3.471173|3.865941|16.837687|4.212991|4.065700|2.019606|1.950026|1.732751|1.611201|1.650118|1.835283|1.506608|3.136282|3.252998|3.481491|3.128364|0.076691|3.667808|2.746316|2.411811|0.229311|0.172106|0.137949|0.169215|0.138676|0.303621|0.500000|
|5.398307|6.760543|8.770550|0.173489|17.557538|6.790453|7.663678|5.462649|10.900091|3.936858|0.094385|4.981721|0.104013|0.085216|4.033180|3.255337|2.945033|3.807421|3.285436|3.709775|16.531020|3.990769|4.079101|2.008392|1.914157|1.714693|1.617318|1.672847|1.857523|1.543228|3.209028|3.315378|3.620719|3.574365|0.084046|4.056720|3.246463|2.750096|0.166204|0.128072|0.121104|0.203547|0.140228|0.301907|0.301394|0.500000|
|4.547388|7.018617|8.853257|0.174080|6.823953|17.633807|12.640363|7.724273|14.202209|4.847609|0.123581|6.078883|0.113786|0.103350|5.694681|4.910989|4.361645|5.070335|4.161020|4.523322|20.489612|4.661547|5.049658|2.502245|2.342559|2.080859|1.971455|2.062769|2.318389|1.887370|3.882837|3.971838|4.515071|3.760775|0.089068|3.674078|3.430055|2.733858|0.117092|0.112246|0.109816|0.209650|0.180797|0.167483|0.139874|0.201799|0.500000|
|4.666093|7.113539|8.810810|0.213106|5.482319|17.612059|12.454579|5.960065|9.209574|4.420117|0.115106|6.380349|0.117772|0.111322|7.091844|6.387469|6.439328|7.331347|6.184614|5.981787|26.390846|5.876459|6.179268|3.149390|2.950334|2.541842|2.352473|2.448501|2.808726|2.170758|4.419754|4.508309|5.144352|3.357444|0.083607|3.239755|2.948393|2.405239|0.111563|0.123793|0.113113|0.173265|0.225364|0.139689|0.122919|0.139591|0.304309|0.500000|
|2.430869|2.889582|3.453333|0.098702|3.023535|4.397799|7.749061|5.013110|6.968347|5.786607|0.177549|10.376641|0.157537|0.249035|8.824330|17.623015|8.987259|9.145814|5.494540|6.351953|43.119931|7.879189|14.328557|4.588304|3.575774|2.995746|2.958769|3.452835|4.460452|3.101567|5.832680|6.636242|7.642176|4.120814|0.115639|3.421152|3.434076|2.774619|0.063083|0.068507|0.061737|0.075477|0.083864|0.090101|0.073548|0.078646|0.108400|0.130500|0.500000|
|2.720606|3.406446|4.053477|0.108658|3.445685|5.846773|10.081228|6.523776|9.080438|6.299784|0.201526|8.943019|0.137839|0.172664|8.797267|17.573212|8.849762|7.606455|4.959931|5.484254|31.067068|6.153971|8.541400|3.694262|3.119381|2.704292|2.658183|2.982113|3.577459|2.723639|5.317673|5.674238|6.820272|4.193723|0.108568|3.475995|3.685667|2.864305|0.070096|0.074360|0.069175|0.091312|0.099688|0.099775|0.081085|0.092338|0.150529|0.177851|0.302134|0.500000|
|2.498745|2.972224|3.277871|0.094000|2.714283|4.082034|5.903994|3.653812|5.552395|3.622721|0.107244|5.709145|0.099636|0.120551|5.441895|8.877510|17.628019|12.404672|5.678898|4.884560|48.883019|8.266470|11.557213|6.633934|5.125583|4.198077|4.071389|4.696982|6.143534|3.871528|7.246593|7.577919|9.519754|2.828527|0.077292|2.520395|2.521483|2.121975|0.062870|0.070641|0.065217|0.077064|0.091811|0.076351|0.067454|0.071076|0.101715|0.136530|0.225486|0.209458|0.500000|
|3.201240|4.036498|4.439430|0.125984|3.387374|5.889298|7.583516|4.266663|6.485370|3.818437|0.107718|5.905225|0.104839|0.114437|6.380176|8.736110|17.610222|12.636009|7.156297|5.692982|38.323854|7.504279|8.466017|4.760515|4.264109|3.530721|3.249099|3.448250|4.124443|2.919209|5.778377|5.850963|6.973764|2.927140|0.077089|2.691151|2.593702|2.157641|0.078161|0.089744|0.082600|0.102092|0.131057|0.092305|0.082518|0.087723|0.139156|0.231232|0.175083|0.217508|0.305421|0.500000|
|3.339676|3.662848|4.290272|0.149720|3.459458|4.289764|5.975929|3.395180|5.122063|3.261351|0.084158|5.687857|0.116958|0.111288|5.455865|4.847953|5.690925|12.431786|17.689688|8.868093|49.057877|14.440461|9.110954|4.648425|4.419075|3.368149|2.885721|2.948447|3.581421|2.448265|4.880263|5.235964|5.414500|2.738770|0.074762|2.739834|2.294799|2.000061|0.082771|0.104953|0.082708|0.085926|0.109080|0.098218|0.090632|0.082360|0.096224|0.131553|0.122660|0.108345|0.127200|0.146412|0.500000|
|4.213776|5.102687|6.050132|0.211887|4.250377|6.384394|7.845124|4.086138|6.155867|3.609351|0.093288|5.989422|0.117407|0.111050|6.550060|5.815106|7.239997|12.622452|17.613801|8.738634|38.304314|9.077545|7.790584|4.134463|3.956482|3.159783|2.762627|2.821426|3.347135|2.380946|4.792154|4.973780|5.418200|2.901819|0.076410|2.873164|2.466631|2.098165|0.099671|0.128717|0.102643|0.114807|0.162313|0.114972|0.106558|0.100827|0.132838|0.221740|0.130709|0.133605|0.146566|0.219374|0.303659|0.500000|
|3.760098|4.329857|6.218761|0.226215|5.315541|6.068090|9.977548|5.207162|7.313840|4.850381|0.112918|9.171722|0.212805|0.154204|8.849522|5.463446|4.903374|7.606218|8.781542|17.582528|31.774154|8.007510|7.612172|3.239123|2.945543|2.440150|2.232317|2.352629|2.798872|2.071839|4.150336|4.501561|4.748574|3.968053|0.104143|4.194360|3.080297|2.601949|0.097878|0.113449|0.087751|0.102052|0.116319|0.169071|0.130743|0.117449|0.127428|0.156638|0.133068|0.124706|0.107837|0.128460|0.210606|0.210777|0.500000|
|2.859075|3.239624|4.134270|0.133975|3.651237|4.490522|7.720574|4.481903|6.269263|4.816990|0.118801|10.415874|0.223883|0.208241|8.905930|6.455273|5.649918|9.471873|8.980596|17.545121|45.699897|11.146336|11.826665|4.051702|3.446183|2.773267|2.559753|2.780436|3.467873|2.420718|4.725949|5.330827|5.521268|3.909077|0.109990|3.801126|3.023126|2.572112|0.074537|0.085039|0.070017|0.079790|0.090910|0.113457|0.091704|0.087597|0.101700|0.125322|0.177659|0.134081|0.126841|0.131021|0.220472|0.174169|0.302602|0.500000|
|2.284877|2.454133|2.555486|0.078289|2.165959|2.694263|3.645859|2.291420|3.643503|2.263299|0.062668|3.597007|0.070357|0.075202|3.121450|3.443658|4.538357|8.189324|4.784888|3.582828|47.407134|12.065943|8.033925|8.879815|17.747975|8.922842|5.640609|4.944617|5.623123|3.555278|7.146283|7.202902|7.198677|1.957189|0.054464|1.880467|1.746588|1.558494|0.057107|0.068400|0.061026|0.061521|0.075813|0.059994|0.057418|0.055364|0.066717|0.085185|0.094032|0.083595|0.128553|0.118168|0.142849|0.122485|0.087330|0.099542|0.500000|
|1.858808|1.977458|2.000031|0.059126|1.740039|2.117022|2.841672|1.858161|3.032576|1.840834|0.051932|2.799803|0.054507|0.058800|2.334714|2.617982|3.251570|4.943820|3.030785|2.503941|27.910068|6.692007|5.695044|5.662211|8.950945|17.745345|8.904880|5.645223|4.940999|4.089849|9.028420|7.884901|7.767724|1.623672|0.045248|1.549094|1.491577|1.348563|0.047030|0.054373|0.050844|0.051061|0.060719|0.047895|0.046353|0.045566|0.054449|0.065936|0.072531|0.067154|0.098188|0.087742|0.086228|0.081507|0.062856|0.069489|0.214878|0.500000|
|1.602724|1.727349|1.765967|0.051145|1.566109|1.913458|2.626104|1.765715|2.896355|1.784976|0.051488|2.665497|0.051198|0.056987|2.157807|2.495864|2.969215|4.172462|2.525852|2.211268|24.256546|5.454095|5.473510|4.982718|5.655598|8.910451|17.757621|8.944178|5.647409|6.983278|17.923022|11.863016|11.495018|1.582807|0.044495|1.480662|1.476700|1.340164|0.041130|0.046023|0.043741|0.045516|0.052280|0.043506|0.041359|0.041596|0.050167|0.058810|0.071356|0.065580|0.094572|0.078341|0.069410|0.067256|0.055220|0.062163|0.124180|0.215223|0.500000|
|1.841290|2.055729|2.242520|0.065344|1.991044|2.551747|3.793295|2.543454|3.976219|2.735054|0.081022|4.314227|0.079531|0.098790|3.425945|4.356533|4.946020|6.702864|3.653779|3.390292|47.501715|8.438029|13.723114|8.930057|5.620261|4.942097|5.640496|8.875673|17.757528|7.105303|10.807602|14.986503|15.771520|2.335753|0.067421|2.091559|2.106861|1.862463|0.047605|0.052795|0.048562|0.053821|0.061108|0.057159|0.051206|0.052313|0.065397|0.077776|0.142264|0.107182|0.170946|0.111450|0.095170|0.089460|0.079107|0.100617|0.123931|0.107378|0.124089|0.500000|
|2.238833|2.460938|3.021962|0.081962|3.518680|3.138048|5.263919|4.649540|7.865318|5.465600|0.123002|6.408613|0.149699|0.116563|3.637389|2.975749|2.447905|3.223505|2.600195|3.273235|15.873690|3.838541|4.336557|1.880160|1.709044|1.535620|1.496535|1.606990|1.811716|1.529451|3.124764|3.426870|3.604629|8.817297|0.216735|17.618892|6.704143|6.760622|0.064367|0.061498|0.055498|0.067368|0.063108|0.120533|0.088981|0.095695|0.084984|0.076054|0.081985|0.081746|0.062003|0.065093|0.067487|0.069307|0.097336|0.090874|0.047924|0.040008|0.038461|0.053476|0.500000|
|2.654685|2.959725|3.865397|0.107836|4.491103|3.975652|7.117705|5.898909|8.936009|6.811833|0.138378|9.156463|0.252224|0.151719|4.975716|3.679104|2.968668|3.981930|3.354765|4.558302|19.185592|4.667605|5.201384|2.186896|1.976894|1.742559|1.675708|1.797649|2.061542|1.679094|3.403422|3.740260|3.934818|8.646776|0.207600|17.490086|5.406020|4.622278|0.075499|0.074043|0.064316|0.078611|0.075463|0.167064|0.110587|0.114125|0.101997|0.094239|0.099278|0.097176|0.072877|0.078294|0.086150|0.088142|0.142217|0.125036|0.055985|0.045211|0.042621|0.060586|0.305325|0.500000|
|2.717102|3.083327|3.944655|0.102124|4.914371|4.121607|6.996436|6.720785|12.070222|6.595975|0.138758|7.080060|0.159532|0.118692|4.289039|3.362182|2.738219|3.533774|2.909649|3.689419|16.630386|3.978245|4.442086|1.968195|1.800468|1.611600|1.559049|1.663696|1.876368|1.569182|3.212478|3.463293|3.714141|8.763379|0.173261|17.586816|6.830048|5.554043|0.078726|0.073048|0.066192|0.085515|0.077014|0.178848|0.116941|0.137587|0.113817|0.094470|0.088205|0.094330|0.067934|0.074581|0.073745|0.079808|0.112321|0.096385|0.050785|0.042069|0.039991|0.054854|0.301853|0.301230|0.500000|
|2.250173|2.608383|3.102568|0.078868|3.433206|3.573690|5.931712|6.308355|12.989802|6.848338|0.178181|6.127797|0.118436|0.111013|3.759033|3.351089|2.673358|3.265232|2.512476|3.014136|15.530083|3.580800|4.250859|1.907128|1.726988|1.572948|1.555833|1.682444|1.877759|1.623714|3.326873|3.572328|3.935186|8.830318|0.174447|6.794610|17.586750|8.833683|0.063546|0.059635|0.056841|0.074934|0.067865|0.107982|0.082186|0.101958|0.106130|0.086294|0.089748|0.101597|0.068779|0.072774|0.062757|0.069107|0.084424|0.079713|0.047672|0.040838|0.040166|0.055698|0.164820|0.139440|0.203801|0.500000|
|2.005779|2.312970|2.718362|0.071201|2.844857|3.193734|5.424448|5.357171|9.412459|7.186784|0.228756|6.517702|0.119703|0.127587|3.793354|3.601080|2.800538|3.378076|2.509155|3.000530|16.531358|3.740057|4.690553|2.037516|1.810518|1.652026|1.657344|1.824260|2.048453|1.783770|3.617875|3.956596|4.377436|8.866108|0.214746|5.470848|17.519576|8.907133|0.055653|0.053999|0.051155|0.065273|0.061877|0.088370|0.069222|0.081369|0.091865|0.080722|0.101685|0.109758|0.073754|0.073977|0.062598|0.067401|0.080747|0.081935|0.049262|0.042475|0.042691|0.062034|0.138388|0.122251|0.140483|0.303841|0.500000|
|1.761586|1.949823|2.269877|0.061071|2.455668|2.481271|4.057959|3.622633|6.315677|4.564815|0.123546|5.067129|0.103679|0.102124|2.931422|2.685310|2.208095|2.816296|2.134199|2.546143|14.286236|3.357049|4.025313|1.757952|1.580781|1.448052|1.447130|1.578274|1.757718|1.546807|3.161545|3.498457|3.711625|6.806289|0.208061|5.558356|8.751951|17.540051|0.049677|0.048074|0.044963|0.054346|0.051651|0.077366|0.062226|0.068962|0.069363|0.062991|0.077221|0.076639|0.058283|0.058124|0.055146|0.056710|0.070712|0.072000|0.043351|0.037528|0.037495|0.052880|0.176456|0.123645|0.131660|0.172597|0.209084|0.500000|
|1.905841|2.102075|2.454283|0.064917|2.772077|2.624034|4.204785|3.833143|7.085065|4.396574|0.112176|4.781581|0.100321|0.091309|2.874109|2.551589|2.126201|2.721915|2.110418|2.514932|13.479721|3.202580|3.694720|1.658453|1.512641|1.384948|1.370263|1.475111|1.634643|1.432121|2.949958|3.207655|3.416974|6.559972|0.164757|6.622149|8.726699|17.581266|0.054629|0.051465|0.048381|0.059249|0.054623|0.088092|0.070305|0.079539|0.074505|0.065027|0.070847|0.073192|0.055348|0.057126|0.054566|0.057100|0.071896|0.069294|0.041910|0.036161|0.035572|0.048435|0.226639|0.135983|0.173211|0.211905|0.173211|0.301089|0.500000|
|1.750867|1.948702|2.227124|0.058600|2.424415|2.449205|3.879956|3.541455|6.625067|4.091655|0.114046|4.373627|0.087326|0.085973|2.684531|2.505095|2.087817|2.619148|1.977088|2.303750|13.031902|3.046027|3.602550|1.634350|1.484805|1.372012|1.373334|1.487982|1.637460|1.464163|3.020186|3.276995|3.535759|5.451122|0.142505|4.627198|8.849363|17.581100|0.049585|0.047077|0.045012|0.055420|0.051456|0.074642|0.061183|0.070255|0.070693|0.061940|0.070286|0.073683|0.055340|0.056072|0.050801|0.053598|0.064125|0.063467|0.040720|0.035735|0.035794|0.048840|0.137568|0.102621|0.123505|0.211020|0.218621|0.302145|0.303240|0.500000|
1972.400849
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