Version2.4
2021-05-29T06:52:29Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
03-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc(cc1)CC2CCN(CC2)c3ccc(cc3C(=O)[O-])NS(=O)(=O)c4ccc(cc4)F C33253337
RHF
6-31G(d)
(6D,7F)
c1ccc(cc1)CC2CCN(CC2)c3ccc(cc3C(=O)[O-])NS(=O)(=O)c4ccc(cc4)F
C01[X(C25H24F1N2O4S1)]
165
C1
547
Fc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C(=O)[O-])N1CCC(CC1)Cc1ccccc1
Fc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C(=O)[O-])N1CCC(CC1)Cc1ccccc1
[O-]C(=O)c1cc(N[S](=O)(=O)c2ccc(F)cc2)ccc1N3CCC(CC3)Cc4ccccc4
InChIKey=YYKBJSAXQPHUQU-UHFFFAOYSA-M
InChI=1S/C25H25FN2O4S/c26-20-6-9-22(10-7-20)33(31,32)27-21-8-11-24(23(17-21)25(29)30)28-14-12-19(13-15-28)16-18-4-2-1-3-5-18/h1-11,17,19,27H,12-16H2,(H,29,30)/p-1
InChI=1/C25H25FN2O4S/c26-20-6-9-22(10-7-20)33(31,32)27-21-8-11-24(23(17-21)25(29)30)28-14-12-19(13-15-28)16-18-4-2-1-3-5-18/h1-11,17,19,27H,12-16H2,(H,29,30)/p-1/fC25H24FN2O4S/q-1
c1ccc(cc1)CC2CCN(CC2)c3ccc(cc3C(=O)[O-])NS(=O)(=O)c4ccc(cc4)F
C01[X(C25H24F1N2O4S1)]
165
C01
547
Fc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C(=O)[O-])N1CCC(CC1)Cc1ccccc1
F[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[CH][CH][C]([C]([CH]1)[C]([O])[O])[N@@]1CC[C@H](CC1)C[C]1[CH][CH][CH][CH][CH]1
[O][C]([O])[C]1[CH][C]([CH][CH][C]1N2CCC(CC2)C[C]3[CH][CH][CH][CH][CH]3)N[S](=O)(=O)[C]4[CH][CH][C](F)[CH][CH]4
InChIKey=JTGZGIWNWCRSJQ-UHFFFAOYSA-N
InChI=1S/C25H24FN2O4S/c26-20-6-9-22(10-7-20)33(31,32)27-21-8-11-24(23(17-21)25(29)30)28-14-12-19(13-15-28)16-18-4-2-1-3-5-18/h1-11,17,19,27H,12-16H2
InChI=1/C25H24FN2O4S/c26-20-6-9-22(10-7-20)33(31,32)27-21-8-11-24(23(17-21)25(29)30)28-14-12-19(13-15-28)16-18-4-2-1-3-5-18/h1-11,17,19,27H,12-16H2
3414.4239722200
-1865.9511568
1-A
24633.2696
123
424
547
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.19260 0.19974 0.21216 0.21617 0.24839 0.25105 0.30101 0.30704 0.32420 0.32994 0.33270 0.34711 0.35728 0.36048 0.36619 0.36876 0.37815 0.38176 0.38231 0.38620 0.39731 0.39734 0.40575 0.40936 0.41150 0.41319 0.42197 0.42816 0.43241 0.43716 0.44216 0.44430 0.44697 0.45232 0.45924 0.46035 0.46507 0.47114 0.47771 0.48876 0.50346 0.51685 0.51920 0.53111 0.53933 0.54152 0.54290 0.54793 0.55403 0.55842 0.57293 0.58091 0.58722 0.58897 0.60058 0.60780 0.61731 0.62501 0.63620 0.64176 0.65261 0.67891 0.68423 0.69624 0.70322 0.72433 0.73325 0.74391 0.77641 0.78508 0.79472 0.80287 0.80580 0.80892 0.82087 0.82174 0.82732 0.83747 0.84295 0.84706 0.85183 0.86169 0.86480 0.87608 0.87865 0.87992 0.88425 0.88863 0.89843 0.90269 0.90593 0.90972 0.91382 0.91457 0.91597 0.92146 0.92670 0.93266 0.93723 0.94401 0.94543 0.95119 0.95445 0.95706 0.96351 0.97158 0.97871 0.99697 1.00217 1.00433 1.01389 1.02607 1.03106 1.03313 1.04385 1.05182 1.06198 1.06432 1.07846 1.08318 1.09170 1.09978 1.10547 1.10980 1.12049 1.12456 1.13067 1.14092 1.14971 1.15737 1.16538 1.16837 1.17059 1.17518 1.17686 1.18408 1.18601 1.18806 1.19093 1.19479 1.19872 1.21062 1.21769 1.22287 1.22426 1.22630 1.23279 1.23428 1.24317 1.24722 1.25475 1.25758 1.25978 1.26912 1.27377 1.27604 1.28421 1.28953 1.29492 1.29801 1.30027 1.30224 1.31381 1.31698 1.32184 1.32624 1.33214 1.33404 1.33966 1.35282 1.36000 1.36279 1.37883 1.38060 1.39278 1.40481 1.40704 1.41841 1.42753 1.43845 1.44206 1.45217 1.46706 1.47933 1.48144 1.49544 1.49854 1.50380 1.50914 1.51793 1.52665 1.53533 1.54166 1.56026 1.56565 1.56654 1.58053 1.58416 1.59413 1.60387 1.61324 1.62040 1.62761 1.62888 1.63935 1.65038 1.66368 1.66851 1.68089 1.68665 1.70310 1.71347 1.73470 1.74691 1.76067 1.76719 1.76801 1.77171 1.78146 1.78925 1.79471 1.80286 1.81275 1.81864 1.83019 1.83711 1.84074 1.84582 1.85391 1.85909 1.86677 1.87296 1.87824 1.88726 1.90726 1.91782 1.93392 1.94117 1.95186 1.96573 1.98251 1.99181 2.03230 2.04908 2.05971 2.09820 2.11010 2.12680 2.13484 2.14144 2.14669 2.15137 2.17088 2.18003 2.18575 2.18985 2.19807 2.20719 2.21814 2.22057 2.22247 2.23338 2.23814 2.24554 2.25525 2.25764 2.26842 2.28040 2.29644 2.30098 2.30520 2.31242 2.32459 2.32985 2.33802 2.34968 2.35021 2.35801 2.36238 2.37609 2.38088 2.38671 2.38722 2.38900 2.39952 2.40986 2.41688 2.42120 2.43289 2.43901 2.45980 2.46558 2.46661 2.48474 2.48923 2.49588 2.50077 2.50321 2.50729 2.51875 2.52701 2.53232 2.53567 2.53810 2.53982 2.55118 2.55619 2.55838 2.56458 2.57835 2.57887 2.58897 2.60072 2.60459 2.61913 2.63357 2.64414 2.65143 2.68369 2.68757 2.68868 2.70055 2.70788 2.71196 2.71753 2.72471 2.73239 2.74138 2.75398 2.76698 2.77984 2.78968 2.79665 2.80239 2.82788 2.84405 2.87285 2.90889 2.91660 2.91858 2.93062 2.94580 2.95828 2.97255 2.97845 2.99555 3.00504 3.01119 3.02614 3.04255 3.05810 3.07674 3.08013 3.09666 3.10872 3.11862 3.12223 3.15000 3.15964 3.16094 3.17244 3.18941 3.19573 3.19927 3.20276 3.21480 3.21856 3.23545 3.23990 3.25199 3.28212 3.28362 3.30239 3.33223 3.34271 3.36275 3.38284 3.42020 3.43718 3.48081 3.50947 3.51426 3.52600 3.54894 3.57567 3.61820 3.71328 3.77804 3.86483 3.89702 3.97727 4.27405 4.51554 4.54393 4.55298 4.56569 4.57540 4.59939 4.60654 4.61868 4.64539 4.66075 4.68153 4.68795 4.69232 4.72828 4.78424 4.79910 4.82263 4.83662 4.85134 4.87095 4.88670 4.93836 4.98695 5.01808 5.04665 5.11791 5.13707 5.15662 5.19347 5.22053 5.35730 5.82580
10.36256
-3.8163 -2.6760 -5.3284
7.0794
|XX|YY|ZZ|XY|XZ|YZ|
-261.2050 -234.9329 -211.0991 25.0874 10.0926 -12.0821
|XX|YY|ZZ|XY|XZ|YZ|
-25.4594 0.8128 24.6466 25.0874 10.0926 -12.0821
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-31.2626 -8.6046 -14.1546 -83.4843 124.5004 85.4890 32.1491 -11.1290 -22.1180 -19.4688
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-31267.5398 -3305.7021 -1622.6220 1460.6131 -154.0328 47.5817 -20.0951 27.6036 -80.9430 -5859.6638 -5043.1947 -838.0089 254.2736 33.0405 47.2913
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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|
8.1190 13.0300 23.9829 24.6154 30.1386 38.4252 42.5798 58.5764 64.8624 81.1833 93.8775 115.1686 150.4354 156.2140 172.3570 181.5150 201.1035 210.4423 230.1802 274.1263 287.1902 297.0381 306.6260 323.0714 346.2108 361.8325 378.4589 399.9497 413.7029 429.5918 435.7222 456.8023 460.1019 463.4580 471.5626 487.9938 510.8223 516.2668 530.1997 552.2853 571.1111 596.5117 604.6060 613.8282 645.2393 651.3633 663.4628 681.6790 691.4712 722.3222 740.7422 757.1608 779.0848 787.8708 807.6571 824.0191 833.7084 867.6086 875.0775 891.8516 903.4582 906.4087 912.3097 926.1270 929.8957 946.1535 956.4978 962.3598 978.0509 1016.8519 1029.1131 1038.6153 1047.9556 1053.5216 1072.9120 1074.1710 1085.8047 1089.1489 1091.6953 1096.2626 1106.5430 1115.5130 1115.8846 1131.4526 1135.8175 1162.2153 1183.4476 1189.4316 1190.1029 1196.2610 1202.6362 1217.9083 1227.4206 1246.9540 1263.6057 1277.7876 1283.5706 1289.2472 1299.2217 1299.9571 1301.2043 1319.7730 1321.8223 1336.9118 1349.1838 1372.7475 1389.7122 1392.0045 1414.5605 1420.1099 1431.0241 1437.3360 1445.9656 1468.5644 1485.6768 1491.3799 1505.5424 1510.1355 1524.0889 1526.7619 1534.1648 1550.0232 1561.1914 1584.5865 1600.5950 1619.0230 1624.0968 1632.0187 1640.1331 1646.4284 1656.8737 1662.9545 1670.3479 1683.1293 1766.0986 1783.0846 1789.0884 1797.2414 1807.2574 1810.5061 1910.2704 3059.3175 3076.4436 3151.7436 3175.4658 3190.6584 3211.2378 3227.9041 3237.1677 3252.5809 3264.2475 3338.8009 3348.5856 3359.2415 3367.8768 3368.9850 3370.8781 3379.7952 3390.4492 3398.1629 3399.4118 3409.0747 3420.6509 3426.3828 3812.3166
6.6856 7.5895 5.6631 6.6631 4.3757 5.4711 6.3041 5.7387 5.7166 5.6585 4.7404 5.2636 4.9085 4.9065 8.6238 6.9834 6.7910 5.1890 5.2152 3.2193 5.3361 2.8105 9.7316 4.8240 7.3273 3.5149 2.8167 3.2622 6.8357 4.5220 4.4719 2.9294 2.9363 2.7297 2.7241 5.2244 3.0167 3.6440 3.7016 2.8164 3.0765 3.4284 4.6245 4.2231 4.7101 3.8357 3.4064 6.2842 7.1526 3.9671 7.5023 6.8129 1.9785 4.0166 3.3949 4.7187 1.7449 3.1117 7.2396 2.2427 2.6136 3.3749 2.7266 1.2427 2.6573 1.6177 1.2536 2.7547 1.8701 2.9399 1.5498 3.4830 1.6684 1.6813 1.4686 2.0435 1.3594 5.6606 1.6276 1.3738 1.4333 1.3155 2.4017 2.2648 2.2413 2.0490 1.9103 2.3932 1.6702 2.7610 3.9767 2.3632 2.6954 1.6697 6.8457 1.9678 1.2358 1.4436 1.4907 3.9698 1.2391 2.0788 2.1783 2.3446 1.7975 1.6607 2.9281 2.0157 1.2823 1.6690 1.2462 1.8426 2.3260 1.4285 1.3062 1.4944 1.4746 2.9871 1.8206 2.1192 1.5221 1.6272 2.9882 1.5655 1.8974 2.0947 1.0940 1.1119 1.1087 1.1072 1.4135 1.8407 2.1917 2.5286 6.1582 5.1769 6.9107 5.7905 5.5581 5.2962 12.0717 1.0743 1.0738 1.0836 1.0672 1.0647 1.0638 1.0984 1.0996 1.0887 1.1018 1.0861 1.0888 1.0927 1.0890 1.0954 1.0893 1.0986 1.0916 1.0917 1.0953 1.0918 1.0949 1.0962 1.0763
0.0003 0.0008 0.0019 0.0024 0.0023 0.0048 0.0067 0.0116 0.0142 0.0220 0.0246 0.0411 0.0654 0.0705 0.1509 0.1356 0.1618 0.1354 0.1628 0.1425 0.2593 0.1461 0.5391 0.2967 0.5175 0.2711 0.2377 0.3075 0.6893 0.4917 0.5002 0.3602 0.3662 0.3454 0.3569 0.7330 0.4638 0.5722 0.6131 0.5061 0.5912 0.7188 0.9960 0.9375 1.1554 0.9588 0.8834 1.7205 2.0149 1.2195 2.4254 2.3012 0.7075 1.4690 1.3048 1.8878 0.7146 1.3801 3.2663 1.0510 1.2569 1.6337 1.3371 0.6280 1.3538 0.8533 0.6757 1.5031 1.0540 1.7910 0.9670 2.2136 1.0795 1.0994 0.9960 1.3892 0.9443 3.9563 1.1429 0.9727 1.0340 0.9645 1.7620 1.7082 1.7036 1.6307 1.5763 1.9948 1.3938 2.3279 3.3888 2.0653 2.3925 1.5296 6.4401 1.8930 1.1996 1.4137 1.4826 3.9525 1.2361 2.1333 2.2424 2.4690 1.9278 1.8439 3.3318 2.3012 1.5118 1.9831 1.5036 2.2428 2.8654 1.8151 1.6987 1.9583 1.9693 4.0136 2.4917 2.9105 2.1108 2.3034 4.2911 2.3159 2.8641 3.2350 1.7001 1.7449 1.7573 1.7684 2.2863 2.9992 3.6028 4.2205 11.3171 9.6976 13.0327 11.0199 10.6958 10.2285 25.9543 5.9242 5.9880 6.3419 6.3401 6.3860 6.4632 6.7432 6.7893 6.7857 6.9169 7.1334 7.1930 7.2649 7.2776 7.3254 7.2926 7.3937 7.3933 7.4275 7.4578 7.4763 7.5481 7.5828 9.2161
5.0328 0.6102 1.4508 2.7327 1.4193 0.2174 0.3212 1.3643 3.4932 6.8366 3.5571 2.0273 6.0811 2.9113 6.7849 0.4328 0.6726 3.0887 3.7131 0.5993 4.8396 0.2225 0.6923 1.7046 1.0803 0.7125 0.7401 0.9273 2.4144 4.0929 4.3878 0.0550 2.8654 0.5857 5.8402 2.1455 3.5159 4.2920 7.9431 18.6640 20.2545 14.6200 40.7357 91.9179 17.6874 124.7794 7.0958 0.0607 0.4162 16.1689 41.8820 161.8489 25.1635 21.3857 7.8989 20.4176 37.5139 0.4823 59.3859 1.5439 15.7350 38.6396 14.0477 0.2508 40.4480 75.0715 0.0597 37.4152 10.0181 44.7750 15.3632 39.1365 8.1432 55.3758 1.2088 6.0915 0.7819 0.0720 1.0879 0.0990 0.5195 0.3123 3.6938 1.6822 2.4807 26.7735 11.2668 13.9076 2.9878 64.0074 58.7555 1.7033 0.3292 5.7539 342.9525 29.8211 16.8427 1.8557 18.9638 5.6095 2.4560 9.3021 8.6711 29.6044 15.6087 38.9748 72.5462 32.6260 5.4603 31.3822 3.3023 94.7275 73.9605 14.7858 1.5212 10.5679 20.2405 200.8015 105.7171 98.8011 12.3188 2.9679 13.0696 62.8631 103.1325 7.1850 1.6684 15.7115 2.5880 11.4920 75.1801 91.2440 14.9348 84.3377 6.6509 1.7690 29.0136 8.0493 110.0592 12.7705 752.5626 54.5335 124.6905 33.6099 44.3677 86.2813 57.4705 4.6870 58.9930 52.6866 45.3688 6.0718 2.4637 37.1569 26.2007 62.2606 1.6130 27.2102 7.1862 6.3835 12.0028 1.6967 2.4990 0.7992 45.2651
1.9051 0.9777 3.3929 3.4826 5.7559 1.7139 3.0143 4.8497 2.2285 1.3913 0.4338 1.3377 2.0371 1.8811 1.1078 0.9768 0.9269 1.3099 4.9171 1.9936 1.3481 1.5966 4.1911 2.4909 3.3665 1.4261 0.9793 1.8342 1.0569 1.1163 0.8284 0.0688 1.6969 0.4053 0.7473 0.5249 2.2251 0.4501 2.1422 2.3956 2.4485 1.0685 0.5150 3.9996 0.9462 3.7686 7.2100 4.7372 6.1066 1.6066 2.5087 4.3413 0.5926 1.8112 15.3467 5.4406 2.0129 4.8819 13.5901 3.1657 25.4750 10.6610 1.9065 1.6589 4.1243 2.6179 3.3038 4.3512 0.6613 3.5451 0.5663 2.7465 0.6905 6.4644 1.8510 3.4142 0.4646 30.3273 2.5614 0.5934 0.1983 0.4435 0.0414 10.2848 30.5166 4.0217 2.8878 2.0219 1.3292 2.0990 5.4897 5.6450 4.0563 4.4844 17.9455 6.2922 4.4891 4.9508 5.3121 0.9359 4.9444 3.3944 12.0324 34.8595 17.2030 13.7880 6.9156 2.1840 12.5369 1.3430 8.2890 3.8561 6.6214 21.3959 0.1801 19.9360 7.1270 28.9174 3.0092 3.0207 1.5424 19.2199 0.5471 0.9701 8.3615 0.9328 15.1762 7.4609 4.9412 10.9623 19.4164 1.6358 0.5363 0.7794 7.3987 8.6560 7.9273 127.0484 20.9934 40.4719 0.7929 26.4333 68.9227 50.0319 51.9618 117.9429 113.4624 4.6455 53.8407 93.9149 34.4792 34.6806 97.7672 79.8618 51.0698 36.9491 48.0651 283.5247 45.7319 101.9854 111.7048 53.1647 93.0195 74.5876 58.9672
0.7389 0.7116 0.7495 0.6798 0.7499 0.7409 0.7274 0.6910 0.7168 0.7018 0.6440 0.6503 0.5575 0.6904 0.6784 0.5035 0.5978 0.6350 0.6954 0.4355 0.7372 0.7256 0.2751 0.2720 0.3056 0.2490 0.7406 0.5667 0.4623 0.3764 0.6853 0.7105 0.0794 0.0639 0.3919 0.6528 0.7356 0.4958 0.6334 0.6047 0.3194 0.7500 0.6488 0.2662 0.5102 0.2633 0.2680 0.7499 0.7475 0.2677 0.3331 0.7147 0.5687 0.0995 0.1543 0.1221 0.1756 0.6552 0.0869 0.2649 0.0359 0.1836 0.0528 0.7054 0.3830 0.6110 0.7439 0.2413 0.6308 0.5392 0.7107 0.6810 0.5683 0.5288 0.5994 0.5730 0.2430 0.1051 0.7209 0.2140 0.3935 0.6813 0.4829 0.1119 0.3965 0.7494 0.7488 0.7399 0.7388 0.5727 0.2368 0.6741 0.6515 0.4289 0.0537 0.2661 0.7046 0.7359 0.5631 0.5333 0.7393 0.4127 0.1961 0.2473 0.1404 0.3623 0.1348 0.3671 0.6104 0.7383 0.7500 0.5509 0.4241 0.4734 0.7458 0.4008 0.2936 0.2861 0.7428 0.5636 0.7059 0.4650 0.5450 0.7123 0.3105 0.7158 0.7499 0.6546 0.7488 0.7325 0.6617 0.7486 0.7069 0.4924 0.2041 0.7435 0.6611 0.4906 0.6980 0.5756 0.7499 0.3999 0.2575 0.5613 0.2893 0.1592 0.1315 0.5745 0.7499 0.3068 0.7487 0.7330 0.7305 0.6595 0.4669 0.3190 0.2643 0.1067 0.2973 0.4009 0.1914 0.5448 0.1830 0.1479 0.2066
0.8498 0.8315 0.8568 0.8094 0.8571 0.8512 0.8422 0.8173 0.8350 0.8248 0.7834 0.7881 0.7159 0.8169 0.8084 0.6697 0.7483 0.7767 0.8204 0.6068 0.8487 0.8410 0.4315 0.4276 0.4681 0.3987 0.8510 0.7235 0.6323 0.5469 0.8133 0.8308 0.1472 0.1201 0.5632 0.7899 0.8477 0.6629 0.7755 0.7537 0.4841 0.8571 0.7870 0.4204 0.6757 0.4168 0.4227 0.8571 0.8555 0.4223 0.4998 0.8336 0.7250 0.1809 0.2673 0.2177 0.2987 0.7917 0.1598 0.4189 0.0694 0.3102 0.1004 0.8272 0.5538 0.7586 0.8532 0.3888 0.7736 0.7006 0.8309 0.8102 0.7248 0.6918 0.7495 0.7285 0.3910 0.1902 0.8378 0.3526 0.5648 0.8105 0.6513 0.2012 0.5679 0.8567 0.8564 0.8505 0.8498 0.7283 0.3829 0.8053 0.7889 0.6003 0.1018 0.4203 0.8267 0.8479 0.7205 0.6957 0.8501 0.5843 0.3279 0.3965 0.2462 0.5319 0.2376 0.5371 0.7581 0.8494 0.8571 0.7104 0.5956 0.6426 0.8544 0.5723 0.4539 0.4450 0.8524 0.7209 0.8276 0.6348 0.7055 0.8320 0.4738 0.8344 0.8571 0.7913 0.8564 0.8456 0.7964 0.8562 0.8283 0.6599 0.3390 0.8529 0.7959 0.6582 0.8222 0.7306 0.8571 0.5714 0.4095 0.7190 0.4487 0.2746 0.2325 0.7297 0.8571 0.4695 0.8563 0.8460 0.8442 0.7948 0.6366 0.4837 0.4181 0.1929 0.4584 0.5723 0.3213 0.7053 0.3094 0.2577 0.3425
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
6 6 6 6 6 6 6 6 6 6 7 6 6 6 6 6 6 6 6 6 8 8 7 16 8 8 6 6 6 6 6 6 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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
6257.6083 41215.7912 43708.6437
1.00000 -0.00069 0.00293 0.00065 0.99993 0.01208 -0.00294 -0.01208 0.99992
1
0.01384 0.00210 0.00198
0.28841 0.04379 0.04129
11.68 18.75 34.51 35.42 43.36 55.29 61.26 84.28 93.32 116.80 135.07 165.70 216.44 224.76 247.98 261.16 289.34 302.78 331.18 394.41 413.20 427.37 441.17 464.83 498.12 520.60 544.52 575.44 595.23 618.09 626.91 657.24 661.98 666.81 678.47 702.11 734.96 742.79 762.84 794.62 821.70 858.25 869.89 883.16 928.36 937.17 954.57 980.78 994.87 1039.26 1065.76 1089.39 1120.93 1133.57 1162.04 1185.58 1199.52 1248.30 1259.04 1283.18 1299.87 1304.12 1312.61 1332.49 1337.91 1361.30 1376.19 1384.62 1407.20 1463.02 1480.66 1494.34 1507.77 1515.78 1543.68 1545.49 1562.23 1567.04 1570.71 1577.28 1592.07 1604.97 1605.51 1627.91 1634.19 1672.17 1702.72 1711.33 1712.29 1721.15 1730.33 1752.30 1765.98 1794.09 1818.05 1838.45 1846.77 1854.94 1869.29 1870.35 1872.14 1898.86 1901.81 1923.52 1941.17 1975.08 1999.49 2002.78 2035.24 2043.22 2058.92 2068.01 2080.42 2112.94 2137.56 2145.76 2166.14 2172.75 2192.82 2196.67 2207.32 2230.14 2246.21 2279.87 2302.90 2329.41 2336.71 2348.11 2359.79 2368.84 2383.87 2392.62 2403.26 2421.65 2541.02 2565.46 2574.10 2585.83 2600.24 2604.91 2748.45 4401.68 4426.32 4534.66 4568.79 4590.65 4620.25 4644.23 4657.56 4679.74 4696.52 4803.79 4817.87 4833.20 4845.62 4847.22 4849.94 4862.77 4878.10 4889.20 4891.00 4904.90 4921.55 4929.80 5485.07
0.484952
0.511728
0.512672
0.421763
-1865.466204
-1865.439429
-1865.438484
-1865.529394
3.049136D-04
MUNgauss
RevisionA2.1
retrievium
29-May-2021
DUDE c1ccc(cc1)CC2CCN(CC2)c3ccc(cc3C(=O)[O-])NS(=O)(=O)c4ccc(cc4)F C33253337
RHF
6-31G(d)
(6D,10F)
C1
467.144083
|X|Y|Z|
144.859322 49.405960 34.757224
62.891259
27
|36.858105|
|13.760716|36.858105|
|7.927336|13.739581|36.858105|
|6.798435|7.879600|13.701966|36.858105|
|7.933225|6.903576|7.987219|13.680545|36.858105|
|13.742814|7.967480|6.896815|7.874634|13.761253|36.858105|
|4.412642|4.995543|7.513247|12.573655|7.543095|5.005231|36.858105|
|3.696355|4.044276|5.431255|7.397720|5.738308|4.167397|12.364764|36.858105|
|2.884466|3.105101|3.924660|4.883683|4.131055|3.205234|7.545741|12.421530|36.858105|
|2.495537|2.647599|3.183291|3.731353|3.332990|2.732534|4.895087|7.516245|12.468558|36.858105|
|2.477109|2.686001|3.214056|3.567710|3.113172|2.626483|4.433291|6.573497|7.849026|13.194491|53.358707|
|2.881517|3.154056|3.790924|4.152973|3.580385|3.029658|4.869720|7.525735|6.595874|7.908477|17.826182|36.858105|
|3.570863|4.083510|5.362997|6.021529|4.659653|3.745771|7.432474|12.426778|7.606085|6.580590|10.629825|12.502482|36.858105|
|2.119466|2.274168|2.626334|2.829629|2.544108|2.220279|3.333377|4.419868|5.112524|7.776902|18.263556|7.828505|5.122488|36.858105|
|1.945489|2.041369|2.308917|2.512670|2.337342|2.061208|2.898692|3.744490|4.330028|6.570009|10.624041|5.665779|4.027950|13.653213|36.858105|
|1.716942|1.794828|1.994266|2.131694|2.002478|1.800997|2.401092|2.950012|3.318752|4.489074|6.969460|4.154731|3.171341|7.837631|13.775447|36.858105|
|1.635996|1.727981|1.913558|2.005156|1.863450|1.690880|2.241213|2.686722|2.973461|3.798144|6.164323|3.783529|2.965090|6.834726|8.009393|13.784594|36.858105|
|1.732985|1.859745|2.080083|2.153010|1.960960|1.773106|2.422925|2.904069|3.195003|3.999563|7.003796|4.259572|3.325384|7.960660|6.966851|7.959041|13.762808|36.858105|
|1.970194|2.140150|2.445947|2.546564|2.271110|2.020012|2.932180|3.641147|4.040897|5.211101|10.575153|5.915407|4.350801|13.575949|7.893747|6.770383|7.842928|13.711889|36.858105|
|2.046009|2.277321|2.624278|2.647707|2.300057|2.055404|3.032292|3.608893|3.850750|4.411813|8.529347|5.443481|4.500759|7.224908|4.900008|4.365806|5.004410|7.624713|12.251840|36.858105|
|1.847839|2.050312|2.334905|2.338967|2.049044|1.848340|2.658566|3.035090|3.285851|3.650645|6.353343|4.059596|3.579799|5.340447|4.068846|3.866634|4.619370|6.875957|8.160787|15.496187|73.516695|
|2.309797|2.621538|3.057110|3.020548|2.567254|2.292258|3.416313|4.074130|4.059483|4.412815|8.694629|6.479025|5.564644|6.255108|4.340138|3.746760|4.042742|5.455032|8.020334|15.491033|15.201138|73.516695|
|1.461969|1.535292|1.676870|1.742941|1.636381|1.504082|1.917128|2.234312|2.435451|2.969202|4.594384|2.961089|2.430187|4.509450|5.152354|7.810741|13.253608|7.780274|5.096979|3.857582|6.741801|5.737014|53.358707|
|1.335754|1.397291|1.522823|1.587447|1.497528|1.377745|1.750821|2.002460|2.215006|2.641403|3.892577|2.487583|2.117906|3.601574|4.081964|5.586841|7.077913|5.262534|3.919485|3.175650|5.782643|4.777296|15.828177|388.023441|
|1.233253|1.286372|1.387782|1.435198|1.361410|1.265331|1.561081|1.760477|1.910134|2.221843|3.264161|2.155389|1.865389|2.912070|3.214716|4.138268|5.008596|4.082312|3.172898|2.705001|4.962688|4.173714|10.612664|94.428116|73.516695|
|1.345915|1.397950|1.526589|1.611390|1.531614|1.401947|1.788385|2.055065|2.309401|2.790182|3.957297|2.491098|2.124547|3.609513|4.339267|5.946566|6.190304|4.527996|3.655481|2.921910|5.193439|4.478317|10.437001|94.755037|13.597930|73.516695|
|1.330785|1.404807|1.541136|1.598264|1.490283|1.366007|1.779397|2.008930|2.250825|2.626818|3.872487|2.435640|2.121340|3.502885|3.673555|4.504165|5.738025|5.216422|3.995362|3.419768|6.633259|4.999366|9.403812|76.505154|13.091502|13.098581|36.858105|
|1.248813|1.320909|1.439316|1.476949|1.376966|1.272221|1.627225|1.807294|1.990964|2.260242|3.339522|2.159505|1.917289|2.920795|2.969374|3.488873|4.348312|4.241696|3.373495|3.080057|6.150027|4.580825|7.114112|49.567075|11.705389|8.968965|13.737833|36.858105|
|1.229716|1.306760|1.426242|1.456731|1.351041|1.248165|1.608208|1.762210|1.944422|2.160415|3.171128|2.054692|1.861958|2.694074|2.657158|2.976755|3.577085|3.698170|3.116144|2.992608|6.179864|4.471734|5.366447|33.669844|7.928784|6.883887|7.949070|13.772145|36.858105|
|1.287821|1.373501|1.512012|1.551092|1.429401|1.310679|1.734083|1.896004|2.128675|2.352279|3.418159|2.171680|1.985388|2.869473|2.781705|3.023167|3.539967|3.756496|3.299083|3.207700|6.736823|4.744819|4.959137|30.096772|6.625970|6.612304|6.976690|8.026353|13.821139|36.858105|
|1.377912|1.468283|1.631055|1.692895|1.556778|1.413424|1.921206|2.131171|2.453370|2.769271|3.988003|2.449110|2.212540|3.403665|3.321082|3.594800|4.150647|4.358466|3.858330|3.589000|7.371851|5.207308|5.532503|33.632259|6.803424|7.774792|7.947812|6.844580|7.874465|13.814561|36.858105|
|1.403661|1.486997|1.648915|1.722933|1.595192|1.447299|1.951422|2.209162|2.544740|2.983706|4.330048|2.627947|2.303543|3.888993|3.991562|4.616185|5.505661|5.318519|4.369134|3.733407|7.302503|5.371059|7.500267|49.405023|8.774476|11.262345|13.710102|7.896092|6.843724|8.027866|13.790328|36.858105|
|1.252680|1.339775|1.472905|1.502616|1.381458|1.269816|1.675813|1.801027|2.011084|2.165219|3.116072|2.006154|1.875261|2.531714|2.417449|2.551078|2.900739|3.122969|2.871968|2.910077|6.142957|4.410708|3.984011|23.242570|5.292752|5.282222|4.694617|5.321184|8.189333|14.351803|8.178372|5.320043|97.533100|
|17.705124|8.901599|5.636734|4.912231|5.639837|8.896052|3.532293|3.074786|2.486541|2.202502|2.992583|2.532626|3.022847|1.918766|1.778020|1.588180|1.519582|1.602369|1.799503|1.865609|3.019633|3.716616|1.865071|8.925436|2.073614|2.244066|1.247439|1.176163|1.157997|1.207044|1.284132|1.307931|2.645455|0.500000|
|8.913315|17.704068|8.925487|5.625121|4.966855|5.654306|4.080184|3.443688|2.747956|2.395525|3.366442|2.881761|3.614244|2.134458|1.913354|1.702132|1.657319|1.792189|2.046390|2.207444|3.565414|4.529227|2.018152|9.599443|2.221765|2.384670|1.361565|1.289309|1.279420|1.340461|1.422052|1.434331|2.952923|0.214445|0.500000|
|5.646761|8.930261|17.707632|8.922509|5.664737|4.963633|6.970987|5.256613|3.956302|3.218263|4.547703|3.901118|5.590339|2.732077|2.353529|2.037537|1.981104|2.188571|2.596641|2.874317|4.554541|6.063139|2.356773|11.165294|2.540146|2.777230|1.605471|1.504575|1.499476|1.595626|1.717346|1.723085|3.511057|0.124133|0.216086|0.500000|
|5.647418|4.965675|5.664318|8.913469|17.689198|8.937289|7.018021|5.781323|4.360098|3.510552|4.281696|3.516408|4.375918|2.572540|2.406973|2.052379|1.884561|1.958930|2.257879|2.239626|3.554385|4.364468|2.251112|10.818293|2.450441|2.793707|1.507085|1.384504|1.354261|1.434944|1.572032|1.618258|3.110693|0.124148|0.107722|0.124326|0.500000|
|8.906874|5.654642|4.962928|5.620528|8.925785|17.698744|4.088666|3.579670|2.873317|2.509446|3.254452|2.716153|3.214412|2.055946|1.942113|1.711053|1.599710|1.659469|1.867845|1.877794|3.020077|3.674528|1.950802|9.377058|2.161173|2.395378|1.300030|1.211332|1.185570|1.240833|1.336161|1.372174|2.702400|0.214359|0.124138|0.107680|0.216082|0.500000|
|3.991416|4.255652|5.750655|8.954709|7.067655|4.716602|17.507354|8.852517|7.164037|4.622592|5.359613|4.078001|5.470364|3.054143|2.737096|2.287274|2.118595|2.254520|2.675638|2.713765|4.314003|5.262490|2.488072|12.039303|2.684437|3.106617|1.721908|1.572532|1.556922|1.684661|1.871814|1.896886|3.674004|0.090802|0.098101|0.146257|0.208369|0.111657|0.500000|
|3.973577|4.746398|7.214581|8.913989|5.632554|4.199341|17.536553|8.857654|6.820577|4.560562|5.879608|4.587398|6.886920|3.296271|2.804999|2.350232|2.236664|2.461432|2.994717|3.217364|5.071416|6.492771|2.608631|12.491513|2.784868|3.162395|1.813571|1.668333|1.665051|1.808238|1.997295|2.000401|3.964418|0.090448|0.112851|0.218782|0.142429|0.096668|0.303827|0.500000|
|3.801610|3.926808|4.945794|6.917296|6.292599|4.509620|8.885238|17.456056|8.919485|6.821921|7.829410|6.806043|8.898320|4.114241|3.690604|2.915463|2.599835|2.733432|3.332402|3.186629|4.805141|6.280137|2.966515|13.880048|3.065073|3.594043|1.922103|1.726120|1.668574|1.778296|1.992987|2.090467|3.783233|0.088180|0.091819|0.125283|0.190207|0.110115|0.210983|0.174318|0.500000|
|2.788906|2.922660|3.609538|4.599832|4.117794|3.174914|6.867046|8.797515|17.482844|8.848690|7.700838|4.926325|5.514890|4.178797|3.803383|3.012350|2.677951|2.800750|3.383969|3.197187|5.017118|5.871054|3.052497|14.804799|3.209851|3.915660|2.109790|1.870365|1.830376|2.004986|2.306989|2.385189|4.285279|0.067118|0.071517|0.098427|0.126932|0.080500|0.214995|0.166104|0.216669|0.500000|
|2.736351|3.019257|3.848176|4.542775|3.712864|2.952977|6.988315|8.839958|17.529519|8.923312|9.656584|5.767765|6.802555|4.900040|4.000056|3.164820|2.935796|3.243639|4.135989|4.163955|6.433548|7.744691|3.288835|15.769084|3.398308|4.061871|2.313666|2.060043|2.041494|2.267511|2.618289|2.653243|4.869978|0.065891|0.075528|0.112686|0.105229|0.073149|0.181845|0.207215|0.174331|0.301387|0.500000|
|2.498440|2.583582|3.036537|3.609714|3.382780|2.787916|4.497684|6.758516|8.866140|17.358569|12.205010|7.042336|5.755731|6.538064|6.498678|4.466013|3.617468|3.627201|4.457460|3.713620|5.552576|6.656764|3.918445|18.199004|3.860325|4.884955|2.467682|2.125340|2.009296|2.154575|2.508850|2.741856|4.451561|0.061541|0.064534|0.082937|0.101658|0.072286|0.120828|0.111255|0.200963|0.216699|0.174399|0.500000|
|2.211836|2.338228|2.765671|3.176597|2.874951|2.403718|4.080572|5.491902|8.857006|17.574520|12.532180|5.706269|4.916039|7.366015|6.739644|4.753865|3.997110|4.128649|5.170645|4.273007|6.561366|7.162932|4.254352|20.316973|4.193982|5.475789|2.886382|2.439688|2.334920|2.583705|3.126771|3.385580|5.312562|0.054865|0.059483|0.078288|0.084318|0.062011|0.111349|0.109490|0.140027|0.212715|0.217655|0.301633|0.500000|
|2.894611|3.060107|3.561147|3.984904|3.636458|3.107841|4.455755|6.732551|5.770002|7.110563|12.308851|17.337054|8.810980|6.650065|5.653023|4.158098|3.629369|3.852250|4.934039|4.318449|6.029321|8.644684|3.929383|17.234932|3.759821|4.375425|2.309612|2.044103|1.925200|2.012938|2.260978|2.456801|4.171386|0.071136|0.077012|0.097789|0.101375|0.078752|0.107081|0.111346|0.199291|0.129232|0.132906|0.210961|0.144790|0.500000|
|2.715924|3.008432|3.523209|3.648516|3.157470|2.770686|4.067573|5.518853|4.952951|5.736294|12.582647|17.719949|8.928594|7.485806|5.298894|4.136896|3.973065|4.678016|6.600580|6.443069|8.098387|15.025544|4.235043|18.145450|3.963077|4.427213|2.499661|2.239309|2.125446|2.222003|2.471456|2.651050|4.606984|0.067319|0.078395|0.103083|0.084521|0.069243|0.095449|0.110763|0.139890|0.108597|0.129838|0.143920|0.128471|0.298769|0.500000|
|3.343134|3.969156|5.290335|5.466031|4.099184|3.384547|6.853852|8.803187|6.783594|5.750033|9.641574|9.011667|17.555440|4.922888|3.751809|3.034053|2.932893|3.397338|4.507252|5.115247|7.222557|11.900659|3.286806|15.055192|3.317820|3.729398|2.168282|1.976147|1.943011|2.088858|2.318162|2.371250|4.477037|0.079376|0.100669|0.168760|0.105299|0.080631|0.141659|0.208333|0.173758|0.138651|0.198251|0.132581|0.128550|0.174592|0.222457|0.500000|
|4.180071|4.859323|6.289177|6.619909|5.155832|4.275082|6.707604|8.799951|5.517605|4.927597|7.682849|8.879869|17.530173|4.195780|3.469759|2.832519|2.670851|2.957793|3.708529|3.870675|5.609132|8.574567|3.046186|13.866481|3.099380|3.460164|1.936002|1.769690|1.717103|1.810663|1.988295|2.068383|3.864202|0.097044|0.118014|0.174950|0.127682|0.099765|0.137749|0.167844|0.216191|0.123377|0.138995|0.129255|0.108167|0.215155|0.213231|0.301468|0.500000|
|2.004389|2.074520|2.343341|2.604299|2.466472|2.158962|3.010342|3.946218|4.603709|7.246036|9.773599|5.489815|4.022172|8.908678|17.722480|8.990194|5.690851|5.000982|5.625746|3.995604|6.021055|6.616787|5.692426|25.060703|5.083685|6.925910|3.164175|2.606159|2.359373|2.474884|2.927133|3.437152|4.919846|0.050770|0.053468|0.065280|0.071821|0.056904|0.080154|0.078983|0.112338|0.115782|0.112389|0.231046|0.202060|0.164378|0.133772|0.100492|0.096809|0.500000|
|1.618199|1.673451|1.840656|1.973395|1.882599|1.705020|2.198556|2.657787|2.965585|3.889246|5.655564|3.521609|2.787018|5.595168|8.880542|17.744950|8.928445|5.656221|4.900642|3.504197|5.673506|5.513708|9.769557|40.438340|7.634148|11.970523|4.235632|3.305918|2.793128|2.798176|3.280725|4.209212|5.337940|0.041810|0.044073|0.051784|0.053985|0.045416|0.058895|0.059329|0.074303|0.076862|0.077860|0.111869|0.114850|0.100947|0.096168|0.073498|0.070340|0.215734|0.500000|
|1.640999|1.768700|1.964238|2.003649|1.821840|1.662505|2.230166|2.599833|2.817352|3.357559|5.692992|3.630470|2.976557|5.678370|5.003333|5.652889|8.902862|17.732736|9.031091|7.325175|13.814878|9.225589|9.690034|36.526912|7.447241|7.375671|5.521657|4.791186|4.205217|4.153850|4.576798|5.347275|7.705249|0.042372|0.047804|0.057830|0.050212|0.043225|0.057683|0.063670|0.067653|0.069293|0.080830|0.084724|0.096093|0.091024|0.112297|0.086254|0.074787|0.108388|0.124204|0.500000|
|1.429980|1.506307|1.636133|1.682540|1.576864|1.459671|1.832636|2.114190|2.264776|2.698979|4.227323|2.806210|2.328885|4.028595|4.329887|5.877460|9.200958|7.172104|4.747982|3.812081|6.781799|5.709115|25.931908|61.707611|13.544271|10.171409|6.184414|5.273021|3.982464|3.551787|3.771529|4.803243|6.493208|0.037366|0.040667|0.047103|0.043969|0.038602|0.048295|0.051130|0.057124|0.057771|0.062798|0.072425|0.077612|0.075602|0.083629|0.064795|0.060240|0.099540|0.149588|0.208102|0.500000|
|1.198145|1.263293|1.366878|1.397737|1.309930|1.217919|1.524941|1.689186|1.836117|2.075992|3.070947|2.024293|1.797759|2.669512|2.739361|3.243315|4.013162|3.834189|3.054765|2.799750|5.489211|4.247072|6.930231|47.464201|13.708666|8.350816|8.933383|17.763001|8.913229|5.681532|4.940905|5.636001|9.615233|0.031472|0.034341|0.039571|0.036543|0.032306|0.040894|0.043252|0.045119|0.048015|0.052357|0.054850|0.061436|0.053728|0.058630|0.051195|0.046546|0.067375|0.087003|0.120257|0.150670|0.500000|
|1.169139|1.242276|1.348102|1.368491|1.271484|1.181515|1.498483|1.625899|1.773419|1.943298|2.847212|1.877036|1.719435|2.377371|2.333065|2.581163|3.051555|3.172564|2.731625|2.687838|5.536866|4.098965|4.577529|27.738180|6.923904|5.778071|5.634352|8.856834|17.747428|8.958832|5.634468|4.939601|16.763728|0.030695|0.033937|0.039393|0.035299|0.031211|0.040295|0.043163|0.042829|0.046508|0.051709|0.050440|0.057708|0.048986|0.054124|0.049925|0.044416|0.058182|0.067815|0.100411|0.096592|0.212407|0.500000|
|1.422642|1.519605|1.699893|1.772408|1.621805|1.463090|2.035239|2.242916|2.628335|2.921926|4.121329|2.500053|2.295874|3.407275|3.263778|3.379726|3.732071|3.983470|3.761353|3.577917|7.294371|5.252330|4.767040|27.709911|5.692404|6.748317|5.635566|4.941048|5.634867|8.955211|17.758929|8.871653|16.724587|0.036694|0.040764|0.049838|0.045571|0.038326|0.055409|0.059189|0.057748|0.068992|0.079235|0.072475|0.093163|0.063622|0.069128|0.067279|0.056831|0.081169|0.085460|0.112771|0.090044|0.107382|0.124544|0.500000|
|1.474322|1.556746|1.735953|1.835517|1.702479|1.532586|2.101191|2.415482|2.844257|3.438426|4.892027|2.876589|2.488155|4.473664|4.779649|5.515860|6.093205|5.572185|4.748357|3.837916|7.154026|5.554855|7.594143|47.114487|8.055241|12.545402|8.905501|5.632474|4.940739|5.686723|8.937426|17.767949|9.620601|0.038004|0.041419|0.050135|0.048312|0.040375|0.056968|0.059367|0.063694|0.074212|0.081570|0.087698|0.111828|0.075036|0.079096|0.070342|0.061392|0.113939|0.138724|0.142364|0.128085|0.124163|0.107364|0.213297|0.500000|
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