Version2.1
2020-12-27T12:51:19Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
10-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[NH+](C)[C@H](CNc1ccc(cc1S(=O)(=O)Nc2ccccc2OC)[N+](=O)[O-])c3ccccc3 C20834426
RHF
6-31G(d)
(6D,7F)
C[NH+](C)[C@H](CNc1ccc(cc1S(=O)(=O)Nc2ccccc2OC)[N+](=O)[O-])c3ccccc3
C01[X(C23H27N4O5S1)]
174
C1
553
COc1ccccc1NS(=O)(=O)c1cc(ccc1NC[C@H](c1ccccc1)[NH+](C)C)[N+](=O)[O-]
COc1ccccc1NS(=O)(=O)c1cc(ccc1NC[C@H](c1ccccc1)[NH+](C)C)[N+](=O)[O-]
COc1ccccc1N[S](=O)(=O)c2cc(ccc2NC[C@@H]([NH+](C)C)c3ccccc3)[N+]([O-])=O
InChIKey=AITVBALJZQEKOF-OAQYLSRUSA-O
InChI=1S/C23H26N4O5S/c1-26(2)21(17-9-5-4-6-10-17)16-24-20-14-13-18(27(28)29)15-23(20)33(30,31)25-19-11-7-8-12-22(19)32-3/h4-15,21,24-25H,16H2,1-3H3/p+1/t21-/m1/s1
InChI=1/C23H26N4O5S/c1-26(2)21(17-9-5-4-6-10-17)16-24-20-14-13-18(27(28)29)15-23(20)33(30,31)25-19-11-7-8-12-22(19)32-3/h4-15,21,24-25H,16H2,1-3H3/p+1/t21-/m1/s1/fC23H27N4O5S/h26H/q+1
C[NH+](C)[C@H](CNc1ccc(cc1S(=O)(=O)Nc2ccccc2OC)[N+](=O)[O-])c3ccccc3
C01[X(C23H27N4O5S1)]
174
C01
553
COc1ccccc1NS(=O)(=O)c1cc(ccc1NC[C@H](c1ccccc1)[NH+](C)C)[N+](=O)[O-]
CO[C]1[CH][CH][CH][CH][C]1N[S@@]([O])(=O)[C]1[CH][C]([CH][CH][C]1NC[C@H]([C]1[CH][CH][CH][CH][CH]1)[NH](C)C)[N]([O])[O]
CO[C]1[CH][CH][CH][CH][C]1N[S]([O])(=O)[C]2[CH][C]([CH][CH][C]2NC[C@H]([C]3[CH][CH][CH][CH][CH]3)[NH](C)C)N([O])[O]
InChIKey=KDPRRVQIVUZAJG-OAQYLSRUSA-N
InChI=1S/C23H27N4O5S/c1-26(2)21(17-9-5-4-6-10-17)16-24-20-14-13-18(27(28)29)15-23(20)33(30,31)25-19-11-7-8-12-22(19)32-3/h4-15,21,24,26H,16H2,1-3H3,(H,25,30,31)/t21-/m1/s1
InChI=1/C23H27N4O5S/c1-26(2)21(17-9-5-4-6-10-17)16-24-20-14-13-18(27(28)29)15-23(20)33(30,31)25-19-11-7-8-12-22(19)32-3/h4-15,21,24,26H,16H2,1-3H3,(H,25,30,31)/t21-/m1/s1/f/h25H
3723.3181925496
-1875.8862789
1-A
18037.6522
124
429
553
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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10.17181
19.1787 1.8786 -1.1559
19.3051
|XX|YY|ZZ|XY|XZ|YZ|
-89.3577 -198.9790 -175.3145 -22.6493 24.2961 -8.4331
|XX|YY|ZZ|XY|XZ|YZ|
65.1927 -44.4286 -20.7641 -22.6493 24.2961 -8.4331
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
459.3396 49.8046 -7.9212 122.5807 122.5256 -35.7473 54.8829 1.3520 -3.3913 4.6099
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11.9121 16.7927 21.1397 26.8530 32.2839 38.9888 53.8503 59.2625 70.6259 83.9433 88.2584 103.7513 104.6025 116.0605 147.5899 164.9289 193.0479 195.9192 213.7117 227.9705 248.5807 260.2537 267.9917 291.3182 294.9649 303.2912 317.5496 321.1434 336.8065 345.2563 359.5978 367.1673 391.9421 407.7223 418.4659 453.7846 456.6869 468.3748 500.8851 511.6637 520.7946 544.9085 561.5890 565.1561 574.5704 578.2806 601.6630 608.4412 622.2288 638.1339 658.3183 669.8080 677.6930 683.0037 713.7522 723.6042 782.0943 799.6828 818.0091 818.8309 833.0428 855.2951 858.6769 860.3627 870.6106 890.5098 910.7341 932.1786 949.0794 958.9753 974.3611 977.4472 999.4230 1021.6604 1049.1069 1072.6529 1087.1385 1088.8441 1101.1245 1105.0848 1113.2821 1124.5806 1128.1498 1128.9186 1142.6288 1142.8530 1150.3216 1157.9364 1166.8802 1170.2303 1194.7501 1212.0844 1219.2681 1224.5738 1232.3894 1235.6924 1258.5370 1274.9078 1281.6862 1290.5062 1292.4947 1303.0230 1309.5589 1310.7467 1325.6175 1329.7151 1342.2524 1348.6332 1367.9190 1393.5609 1409.2692 1418.2843 1437.3837 1443.9179 1448.5432 1464.4793 1498.3050 1501.2722 1552.9222 1561.3152 1569.0714 1575.8291 1586.9001 1592.5624 1619.8461 1623.8369 1627.4820 1628.1101 1630.9759 1637.8425 1639.8370 1649.2902 1650.9412 1654.8294 1659.7879 1663.1949 1671.8044 1673.8590 1683.4206 1721.2476 1784.7485 1791.9630 1794.9621 1801.3399 1805.2076 1808.1212 1869.5484 3224.7615 3226.0094 3264.8284 3268.1834 3277.3867 3291.0054 3297.1389 3334.6185 3335.0945 3362.6316 3363.5331 3372.2782 3380.2642 3384.6715 3388.0587 3395.2272 3398.3494 3402.2957 3403.4392 3406.6673 3413.8320 3418.3122 3437.1357 3447.8014 3710.4847 3814.3727 3856.0596
6.0154 4.8368 4.4489 5.8703 4.5370 5.2728 9.5892 4.2420 3.4985 4.7506 3.7127 5.2386 4.8888 5.1296 8.6946 4.2885 4.0701 4.3470 5.2702 5.3824 1.1171 1.5945 2.5509 2.8601 3.8508 6.7491 3.5345 1.3115 7.5667 4.5514 3.1303 4.8662 5.4555 4.3532 4.3055 2.8938 3.0483 2.7744 4.4108 3.6504 3.5103 2.2165 3.0740 2.3874 2.0155 3.9798 4.3314 3.4452 4.1378 5.2311 4.8449 5.6628 6.2580 4.6794 4.8831 6.8489 2.0046 4.1541 3.8214 6.1499 2.0735 5.9482 1.3511 4.7329 2.0045 5.4645 4.3203 1.6718 4.4472 1.2494 3.0740 1.5059 7.2757 4.7830 1.4036 2.4239 1.3842 6.0089 1.4495 2.1748 1.3712 1.3328 1.5403 1.9459 1.1721 2.5990 1.3522 2.9135 3.8663 2.1260 1.8765 2.6978 2.8282 5.1660 2.7061 2.2124 2.1435 2.6808 1.8940 1.4268 1.2653 1.9614 1.1724 1.6191 2.6905 2.0070 1.4754 1.7022 1.5951 1.7518 1.2718 2.5793 2.5485 1.6085 2.5110 2.4358 1.2869 1.2800 1.2550 2.8821 1.3972 1.6070 1.1824 1.1783 2.5786 1.6606 1.4690 1.3644 1.1835 1.5290 1.0605 1.0487 1.0712 3.5002 1.0674 1.0864 1.9806 1.1367 2.4627 3.2472 4.9658 5.2303 5.7560 2.0866 4.2641 5.4721 11.2497 1.0324 1.0613 1.1046 1.0324 1.0336 1.0883 1.1086 1.0906 1.1046 1.0987 1.1024 1.1074 1.0893 1.0909 1.1090 1.0951 1.0939 1.1117 1.0908 1.0990 1.0938 1.0967 1.0953 1.0934 1.0783 1.0761 1.0783
0.0005 0.0008 0.0012 0.0025 0.0028 0.0047 0.0164 0.0088 0.0103 0.0197 0.0170 0.0332 0.0315 0.0407 0.1116 0.0687 0.0894 0.0983 0.1418 0.1648 0.0407 0.0636 0.1079 0.1430 0.1974 0.3658 0.2100 0.0797 0.5057 0.3197 0.2385 0.3865 0.4938 0.4264 0.4442 0.3511 0.3746 0.3586 0.6520 0.5631 0.5609 0.3878 0.5712 0.4493 0.3920 0.7841 0.9238 0.7515 0.9439 1.2551 1.2371 1.4969 1.6934 1.2861 1.4657 2.1129 0.7224 1.5652 1.5065 2.4295 0.8478 2.5637 0.5869 2.0642 0.8952 2.5532 2.1113 0.8559 2.3602 0.6770 1.7195 0.8477 4.2818 2.9415 0.9102 1.6432 0.9638 4.1974 1.0355 1.5648 1.0013 0.9931 1.1550 1.4612 0.9016 2.0000 1.0542 2.3016 3.1017 1.7154 1.5782 2.3352 2.4772 4.5643 2.4215 1.9904 2.0003 2.5673 1.8332 1.4000 1.2453 1.9621 1.1846 1.6389 2.7856 2.0908 1.5661 1.8241 1.7586 2.0044 1.4882 3.0569 3.1023 1.9759 3.1043 3.0780 1.7022 1.6997 1.7831 4.1394 2.0267 2.3512 1.7543 1.7608 3.9864 2.5799 2.2925 2.1308 1.8549 2.4166 1.6802 1.6808 1.7202 5.6475 1.7325 1.7706 3.2615 1.8764 4.1120 5.6683 9.3195 9.8954 10.9265 3.9891 8.1871 10.5405 23.1667 6.3256 6.5073 6.9372 6.4967 6.5412 6.9447 7.1004 7.1453 7.2391 7.3195 7.3479 7.4203 7.3331 7.3634 7.5003 7.4376 7.4434 7.5822 7.4445 7.5144 7.5107 7.5500 7.6242 7.6579 8.7468 9.2245 9.4462
0.9055 3.6932 0.7383 1.4985 4.0599 0.4950 0.2590 1.3135 0.4972 6.0124 3.2269 6.2905 1.8397 0.1823 3.3701 1.2012 2.6238 6.8587 9.3207 3.6043 0.5200 0.3227 2.1849 2.5594 7.8765 3.5114 1.6506 0.4759 2.7176 0.8827 0.1241 5.3541 1.4719 6.6762 2.7690 0.1778 2.1154 1.2088 3.9315 1.8830 18.1024 30.9882 21.8415 6.3337 11.9751 25.9760 7.4957 38.9572 6.5078 38.3015 11.0527 133.4790 3.0774 5.1245 140.1516 89.3683 31.1107 13.8451 29.6214 42.6686 34.4973 74.1706 48.9628 57.1146 14.9709 6.8321 11.4217 24.5068 10.8576 0.4030 43.7850 10.8137 38.0516 103.9328 8.2682 29.5854 9.2423 4.7494 1.7327 37.6977 0.1034 0.1916 0.0567 0.9528 6.4920 12.8985 0.2561 48.8447 41.1973 12.1845 1.5712 18.5447 41.2119 258.5045 37.5234 17.4670 176.6530 3.4912 10.6760 4.9945 3.4749 10.5661 0.0451 20.2396 14.2878 21.2526 9.3422 3.6455 3.9765 16.4942 1.1395 18.2380 199.5181 45.2074 33.0129 368.7431 8.4884 2.1917 64.2425 166.3295 5.6944 140.8810 12.3561 53.4792 428.3012 14.7334 32.9391 133.4131 17.9902 9.7240 35.6049 6.9091 26.8045 26.4516 28.4108 48.5307 14.1700 9.6217 151.0917 87.6700 8.0164 285.4728 34.4878 57.7163 15.9943 50.8511 512.9223 35.3183 33.7048 16.4024 3.3751 12.0455 4.7516 34.1621 16.4310 30.1414 2.3471 5.5531 3.3030 2.3754 0.5508 1.0024 8.6760 12.4571 7.5954 10.8194 6.6936 6.1845 0.8933 3.9212 13.3534 43.8663 59.9442 134.0088
0.7328 1.0199 2.9199 3.0404 0.3049 1.1434 2.4478 5.4786 1.2912 4.9693 0.9079 1.5832 0.6428 3.5294 0.2601 0.5616 4.4464 1.4382 1.3907 1.5306 0.5613 3.4691 0.6794 1.0701 1.2690 1.3284 2.7639 1.5048 3.2253 3.1125 3.8210 1.3073 1.0545 1.9113 0.6380 0.0908 0.4301 1.4929 1.4531 0.9251 2.1379 3.2909 1.5001 3.1223 1.5583 3.0496 0.5817 1.4470 3.3907 3.2150 1.1846 4.9096 4.8144 4.8242 7.1745 3.7986 0.4932 3.4467 2.1231 0.9398 6.6674 4.2963 1.0879 9.7442 1.3638 2.7253 5.6457 1.4548 10.9058 2.1364 13.7405 1.3556 12.1986 19.0628 0.9374 7.8452 1.6576 27.9870 2.9718 5.1750 0.1913 0.2693 2.7138 8.0576 1.1084 14.5548 0.0312 3.7434 6.5270 8.2509 1.1082 1.3876 11.9780 6.7016 3.5915 6.0298 32.0410 31.5060 10.1212 8.0945 4.0028 4.0700 4.2637 1.0329 17.8754 8.8112 5.3961 1.4640 2.5086 4.9834 9.2351 28.4732 3.6516 6.0022 13.8080 13.9078 3.7815 2.2540 1.1063 24.2641 8.4953 2.8852 4.1859 8.5438 105.6659 1.5500 9.8411 15.0548 17.9059 3.5248 27.1992 17.2961 19.6467 83.0200 8.4674 3.6652 0.4361 4.6046 8.3978 5.6013 10.2935 177.3936 54.2968 7.2998 41.0601 27.5694 1.9995 73.3066 68.3232 53.2442 19.4939 169.3424 33.5949 43.0509 42.4263 67.3158 22.3813 47.6586 72.1671 61.7339 78.5877 42.1420 73.0208 124.3360 35.3124 68.4170 269.7086 49.5308 158.1869 76.5147 21.5124 23.0981 31.4790 62.1142
0.7042 0.7467 0.7500 0.6775 0.5481 0.7491 0.7488 0.7384 0.7495 0.7010 0.7499 0.5656 0.7487 0.7496 0.6810 0.7499 0.4425 0.3416 0.6803 0.6752 0.5356 0.7488 0.6417 0.6623 0.7445 0.2176 0.7394 0.6987 0.6219 0.4072 0.0802 0.3266 0.5381 0.2500 0.4605 0.7377 0.6831 0.2042 0.4899 0.7333 0.7242 0.1910 0.7196 0.1606 0.7003 0.2764 0.6546 0.3530 0.4029 0.7496 0.7131 0.3069 0.6546 0.2571 0.2410 0.6045 0.7045 0.0715 0.7384 0.6346 0.4109 0.6907 0.7353 0.1613 0.5028 0.0574 0.0172 0.4266 0.0372 0.6981 0.3739 0.7413 0.2997 0.1238 0.6552 0.6175 0.5505 0.1111 0.5944 0.7164 0.4829 0.7446 0.1041 0.2325 0.4665 0.1284 0.6531 0.6709 0.1922 0.2887 0.2730 0.2754 0.3509 0.2680 0.1722 0.4036 0.2116 0.4697 0.1631 0.6517 0.7368 0.7035 0.6043 0.1925 0.2676 0.3358 0.3156 0.4324 0.4269 0.2143 0.3622 0.1645 0.6110 0.3856 0.5351 0.2570 0.4044 0.6612 0.7475 0.4471 0.5148 0.1026 0.7439 0.6909 0.2558 0.1390 0.6694 0.4627 0.2110 0.7488 0.6222 0.7253 0.7088 0.3151 0.6674 0.7468 0.5676 0.6573 0.3375 0.2519 0.7457 0.5465 0.4010 0.6916 0.5041 0.7475 0.6855 0.0253 0.0344 0.4555 0.0322 0.0483 0.0267 0.6857 0.3590 0.6004 0.2289 0.7277 0.7499 0.6771 0.6141 0.7054 0.7500 0.4208 0.7500 0.3389 0.1246 0.2274 0.1352 0.2256 0.2588 0.1994 0.1589 0.1385
0.8265 0.8550 0.8571 0.8078 0.7081 0.8566 0.8563 0.8495 0.8568 0.8242 0.8571 0.7225 0.8563 0.8569 0.8103 0.8571 0.6135 0.5093 0.8097 0.8061 0.6976 0.8564 0.7817 0.7968 0.8536 0.3574 0.8502 0.8226 0.7669 0.5788 0.1485 0.4924 0.6997 0.4000 0.6306 0.8491 0.8117 0.3392 0.6577 0.8461 0.8401 0.3208 0.8369 0.2768 0.8237 0.4331 0.7912 0.5218 0.5744 0.8569 0.8325 0.4696 0.7912 0.4090 0.3884 0.7535 0.8266 0.1335 0.8495 0.7765 0.5825 0.8171 0.8475 0.2778 0.6691 0.1085 0.0338 0.5981 0.0717 0.8222 0.5443 0.8515 0.4612 0.2203 0.7917 0.7635 0.7101 0.1999 0.7456 0.8348 0.6513 0.8536 0.1886 0.3773 0.6363 0.2276 0.7902 0.8031 0.3224 0.4481 0.4289 0.4319 0.5195 0.4227 0.2939 0.5751 0.3492 0.6392 0.2804 0.7891 0.8485 0.8259 0.7533 0.3229 0.4223 0.5028 0.4798 0.6038 0.5983 0.3530 0.5318 0.2826 0.7585 0.5566 0.6972 0.4090 0.5759 0.7961 0.8555 0.6179 0.6797 0.1862 0.8532 0.8172 0.4073 0.2441 0.8020 0.6327 0.3485 0.8564 0.7671 0.8408 0.8296 0.4792 0.8005 0.8550 0.7242 0.7932 0.5047 0.4024 0.8543 0.7067 0.5724 0.8177 0.6703 0.8555 0.8134 0.0494 0.0665 0.6259 0.0624 0.0921 0.0520 0.8136 0.5283 0.7503 0.3725 0.8424 0.8571 0.8075 0.7609 0.8273 0.8571 0.5923 0.8571 0.5062 0.2215 0.3705 0.2382 0.3681 0.4112 0.3325 0.2743 0.2433
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
6 7 1 6 6 1 6 7 6 6 6 6 6 6 16 8 8 7 6 6 6 6 6 6 8 6 7 8 8 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
12.00000 14.00307 1.00783 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 15.99491 15.99491 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
8962.4209 27435.6572 29253.6941
0.99995 -0.00668 0.00742 0.00685 0.99970 -0.02331 -0.00726 0.02336 0.99970
1
0.00966 0.00316 0.00296
0.20137 0.06578 0.06169
17.14 24.16 30.42 38.64 46.45 56.10 77.48 85.27 101.61 120.78 126.98 149.28 150.50 166.99 212.35 237.30 277.75 281.88 307.48 328.00 357.65 374.45 385.58 419.14 424.39 436.37 456.88 462.05 484.59 496.75 517.38 528.27 563.92 586.62 602.08 652.89 657.07 673.89 720.66 736.17 749.31 784.00 808.00 813.13 826.68 832.02 865.66 875.41 895.25 918.13 947.17 963.70 975.05 982.69 1026.93 1041.10 1125.26 1150.57 1176.93 1178.12 1198.56 1230.58 1235.44 1237.87 1252.61 1281.24 1310.34 1341.20 1365.51 1379.75 1401.89 1406.33 1437.95 1469.94 1509.43 1543.31 1564.15 1566.60 1584.27 1589.97 1601.76 1618.02 1623.16 1624.26 1643.99 1644.31 1655.06 1666.01 1678.88 1683.70 1718.98 1743.92 1754.25 1761.89 1773.13 1777.89 1810.75 1834.31 1844.06 1856.75 1859.61 1874.76 1884.16 1885.87 1907.27 1913.16 1931.20 1940.38 1968.13 2005.02 2027.62 2040.59 2068.07 2077.48 2084.13 2107.06 2155.73 2160.00 2234.31 2246.38 2257.54 2267.27 2283.20 2291.34 2330.60 2336.34 2341.58 2342.49 2346.61 2356.49 2359.36 2372.96 2375.34 2380.93 2388.06 2392.97 2405.35 2408.31 2422.07 2476.49 2567.86 2578.24 2582.55 2591.73 2597.29 2601.48 2689.86 4639.71 4641.51 4697.36 4702.19 4715.43 4735.02 4743.85 4797.77 4798.46 4838.08 4839.37 4851.96 4863.45 4869.79 4874.66 4884.97 4889.47 4895.14 4896.79 4901.43 4911.74 4918.19 4945.27 4960.62 5338.56 5488.03 5548.01
0.526376
0.555343
0.556287
0.462120
-1875.359903
-1875.330936
-1875.329991
-1875.424159
3.158410D-04
MUNgauss
RevisionA2.0
retrievium
27-Dec-2020
DUDE C[NH+](C)[C@H](CNc1ccc(cc1S(=O)(=O)Nc2ccccc2OC)[N+](=O)[O-])c3ccccc3 C20834426
RHF
6-31G(d)
(6D,10F)
C1
471.170217
|X|Y|Z|
54.648680 46.264747 113.624553
65.983298
23
|36.858105|
|12.723961|53.358707|
|9.397781|25.739188|0.500000|
|7.790713|17.284854|0.260403|36.858105|
|7.630380|16.875205|0.257876|7.342828|36.858105|
|7.478919|12.402918|0.183869|6.469092|17.619802|0.500000|
|4.930546|10.088148|0.182935|6.409910|12.379374|0.246663|36.858105|
|4.369326|8.120430|0.139893|6.334977|7.760733|0.209135|13.232543|53.358707|
|3.493533|6.169141|0.113142|5.264166|5.127114|0.136492|7.641461|18.991229|36.858105|
|3.025078|5.298344|0.103514|4.334127|4.341836|0.110115|6.492159|10.788571|13.576811|36.858105|
|2.544841|4.259914|0.084463|3.538868|3.328445|0.086375|4.431338|7.075527|7.863506|13.853256|36.858105|
|2.403466|3.904229|0.076097|3.339443|2.971766|0.079587|3.726570|6.238709|6.824651|7.984082|13.761709|36.858105|
|2.604075|4.189287|0.079241|3.688376|3.169407|0.087408|3.882976|7.031111|7.831834|6.873254|7.931105|13.827255|36.858105|
|3.128185|5.166052|0.094297|4.617524|4.009526|0.112501|5.059612|10.668477|13.451037|7.894263|6.854836|7.960880|13.741454|36.858105|
|3.235221|4.981556|0.087994|4.431555|3.770039|0.113669|4.198888|8.248357|6.744260|4.653565|4.182749|4.774898|7.087048|10.708667|388.023441|
|2.854700|4.271099|0.077424|3.870684|3.077118|0.090492|3.329218|5.922963|4.939164|3.848960|3.731515|4.503932|6.623497|7.389354|95.266473|73.516695|
|4.152278|6.309802|0.105407|5.598256|4.747592|0.152497|4.887049|9.539132|6.261026|4.294515|3.637817|3.823298|4.977781|7.300713|93.661561|13.627131|73.516695|
|2.756150|4.104484|0.073751|3.363992|3.257796|0.100407|3.595410|6.637632|5.171066|3.912853|3.597191|4.038830|5.455752|6.855295|83.087058|13.650918|13.911173|53.358707|
|2.302381|3.422301|0.063161|2.777624|2.700329|0.080737|3.022607|5.293573|4.360184|3.602321|3.529017|4.123852|5.408906|5.716763|50.710863|11.039917|8.940964|18.146956|36.858105|
|2.079195|3.039832|0.056673|2.489599|2.329416|0.068935|2.548927|4.292139|3.521537|3.031234|3.075972|3.679528|4.700529|4.561880|40.313109|10.756656|7.397999|10.620380|13.789212|36.858105|
|1.817626|2.652483|0.050189|2.144067|2.033404|0.059376|2.230621|3.639251|2.995786|2.709087|2.831733|3.378562|4.015740|3.695829|29.220257|7.774821|5.727061|6.990102|7.947041|13.741073|36.858105|
|1.738888|2.556776|0.048709|2.033759|1.993173|0.057838|2.218158|3.580974|2.960015|2.751815|2.902187|3.395241|3.836066|3.514937|25.848284|6.455825|5.211667|6.196461|6.912426|7.971355|13.791497|36.858105|
|1.861065|2.767927|0.052568|2.177628|2.208189|0.064227|2.505373|4.094198|3.396505|3.147261|3.259953|3.714768|4.167657|3.950214|27.950804|6.488486|5.661153|7.009563|7.934980|6.858038|7.901375|13.718229|36.858105|
|2.145490|3.219410|0.060217|2.545057|2.604984|0.076882|2.988078|5.108019|4.241155|3.699169|3.663323|4.145151|4.972168|5.085558|37.196702|7.951628|7.257872|10.660109|13.637336|7.895310|6.840128|7.947004|13.760811|36.858105|
|2.315243|3.522369|0.065659|2.716977|2.963582|0.087874|3.490676|6.025152|4.852135|4.189970|3.916013|4.119213|4.743280|5.281391|36.084533|7.142370|7.582730|9.707865|8.188958|5.283391|4.609680|5.194209|7.852565|14.101007|73.516695|
|2.092833|3.174816|0.060276|2.389772|2.695647|0.078476|3.178856|5.116893|4.040457|3.799209|3.610835|3.625483|3.835333|4.075406|26.600599|5.552924|5.916104|6.367472|5.248646|3.976468|3.783451|4.508153|6.709712|7.997028|24.078424|36.858105|
|2.052987|3.242707|0.064081|2.728750|2.431354|0.065382|2.918352|4.625292|4.491569|5.133903|7.774280|13.138353|7.797386|5.124919|26.460090|6.691094|5.417894|4.516515|3.554006|3.380647|3.289040|3.337648|3.485412|3.609870|6.110034|3.146660|53.358707|
|1.922324|3.033354|0.060895|2.499987|2.280626|0.060641|2.733385|4.156925|3.886313|4.694506|7.097420|8.427130|5.439812|4.094531|21.893684|5.450523|4.682434|3.813393|2.969837|2.822915|2.793796|2.892733|3.038092|3.086831|5.367456|2.881626|21.717304|73.516695|
|1.943656|3.009101|0.059050|2.543169|2.232758|0.060935|2.603436|4.147109|3.880353|4.098387|5.426926|8.417045|7.097509|4.681280|26.368539|7.068651|5.283815|4.565168|3.708896|3.722077|3.706818|3.660196|3.626380|3.655113|5.882307|2.979459|21.754511|15.985406|73.516695|
|6.279139|10.468436|0.211992|4.947990|12.557349|0.247738|7.520772|6.892308|3.817569|3.516292|2.814626|2.497317|2.584381|3.097322|20.756247|4.398842|6.185792|3.603009|2.275268|1.993102|1.777485|1.762178|1.946493|2.241661|4.526841|2.405380|2.870450|3.592333|3.448440|36.858105|
|5.331315|7.391626|0.143755|3.880752|7.571192|0.205377|5.297940|5.596265|3.202923|2.934409|2.422267|2.195896|2.290056|2.710494|18.874712|4.026092|5.617287|3.403817|2.159223|1.897378|1.698926|1.688149|1.863737|2.135812|4.317632|2.318222|2.565976|3.211335|3.121087|13.723297|36.858105|
|4.101249|5.552343|0.114190|3.108392|5.018735|0.133578|4.011230|4.395489|2.657000|2.517651|2.134609|1.936718|1.989169|2.289597|15.854417|3.459426|4.568034|2.900201|1.884492|1.677589|1.524170|1.523636|1.673063|1.882667|3.771912|2.068133|2.305991|2.919946|2.810394|7.911984|13.736672|36.858105|
|3.677977|5.168868|0.112584|2.946645|4.431040|0.111051|3.756574|4.054828|2.521908|2.466214|2.109940|1.892592|1.909644|2.162391|14.632324|3.235307|4.128105|2.650050|1.746565|1.566800|1.435767|1.439840|1.574879|1.753315|3.487587|1.929206|2.270556|2.907738|2.750750|6.846761|7.935902|13.764303|36.858105|
|3.946482|5.945147|0.137615|3.337982|5.007940|0.116421|4.345761|4.472298|2.789744|2.781777|2.353697|2.074802|2.069599|2.342901|15.448822|3.417412|4.335590|2.739329|1.805419|1.618646|1.481627|1.484405|1.623295|1.809731|3.593737|1.978051|2.472680|3.180817|2.966045|7.906156|6.874942|7.940672|13.732007|36.858105|
|4.994081|8.386453|0.201448|4.352271|7.524873|0.155210|6.151499|5.756802|3.443730|3.379426|2.758313|2.403771|2.415108|2.799824|18.196061|3.959015|5.198687|3.151161|2.042511|1.813199|1.640575|1.635375|1.795929|2.031293|4.056967|2.194225|2.802017|3.569115|3.338534|13.671916|7.939918|6.878258|7.938770|13.770747|36.858105|
|17.652482|12.308429|0.226999|7.220248|5.566382|0.147751|4.086720|5.068332|3.140938|2.778686|2.396434|2.285479|2.461722|2.882823|21.175658|4.841771|6.568089|3.428811|2.137711|1.964625|1.728615|1.645332|1.740872|1.983361|3.744237|1.909592|2.695543|3.306799|3.352225|4.864125|4.213253|3.483443|3.254239|3.525003|4.279465|0.500000|
|17.689649|12.257938|0.222598|5.632106|7.180186|0.194352|4.579487|5.305989|3.129157|2.779123|2.347803|2.197183|2.345663|2.777468|20.192815|4.457261|6.292154|3.413954|2.126482|1.919250|1.695653|1.637429|1.758900|2.012718|3.892920|2.013173|2.579256|3.186112|3.183532|7.263469|6.622518|5.053186|4.400137|4.570769|5.621702|0.299500|0.500000|
|17.645316|12.334039|0.181960|7.140588|6.851957|0.220147|4.673221|6.088528|3.553006|2.978033|2.517410|2.424033|2.688908|3.278469|25.475615|5.557391|8.620749|4.159839|2.494627|2.246096|1.937794|1.837651|1.964289|2.287640|4.371751|2.188298|2.812088|3.401498|3.512482|5.349983|4.903869|3.759011|3.272651|3.392835|4.157675|0.299575|0.298458|0.500000|
|7.003445|12.227624|0.181041|17.682549|6.663850|0.187742|5.944085|9.239842|5.572529|4.256653|3.505841|3.432412|3.989523|5.228817|39.419852|8.318805|14.010110|5.431118|3.158519|2.808215|2.361675|2.209159|2.363145|2.812835|5.300434|2.552850|3.788421|4.444091|4.687059|4.455859|3.702820|2.948431|2.724392|2.983584|3.769289|0.173931|0.142894|0.212256|0.500000|
|5.634146|12.220969|0.224279|17.699602|6.692480|0.156004|7.149465|9.699786|6.399181|5.419435|4.297531|3.928443|4.229495|5.278607|32.157450|7.009637|9.323061|4.617868|2.858904|2.548611|2.211075|2.115370|2.277723|2.656013|5.057262|2.512504|4.250058|5.087757|5.051794|4.662283|3.598335|2.942059|2.854102|3.303258|4.325120|0.147165|0.125877|0.144005|0.299387|0.500000|
|7.345840|12.387283|0.226338|17.644936|5.470122|0.137714|4.776391|6.368393|4.172048|3.623049|3.112834|2.990409|3.259247|3.858116|26.991740|6.265007|8.152297|4.008283|2.488277|2.287286|1.991153|1.878110|1.980903|2.273869|4.237326|2.117879|3.437237|4.146385|4.236622|4.186887|3.410565|2.834770|2.730768|3.081322|3.862233|0.227845|0.147863|0.180754|0.299037|0.300602|0.500000|
|4.133342|7.536231|0.144190|4.720943|8.993385|0.203702|17.576709|12.372492|6.271274|5.868284|4.142582|3.440572|3.495821|4.364468|26.091303|5.235970|7.319054|4.559714|2.891013|2.426003|2.154861|2.181493|2.497789|2.953821|6.308356|3.363692|3.745139|4.656593|4.355367|7.462393|5.608870|4.339672|4.058614|4.618818|6.260605|0.096464|0.112646|0.109808|0.124937|0.141884|0.105031|0.500000|
|4.575662|9.585646|0.196518|6.488416|8.791641|0.174976|17.557974|12.407374|7.140844|7.104830|4.826942|3.886949|3.869617|4.781983|26.975373|5.595834|7.480252|4.345109|2.767454|2.386294|2.117327|2.106726|2.350802|2.740926|5.546245|2.885052|4.156547|5.169719|4.760839|6.484298|4.530114|3.650274|3.614160|4.401130|6.285896|0.110815|0.117452|0.115647|0.153122|0.226651|0.138691|0.304246|0.500000|
|4.719122|8.229769|0.134111|6.501968|7.562409|0.240939|9.117104|26.086628|9.500661|5.820759|4.305038|4.071448|4.841260|7.446890|51.262999|8.603749|17.937051|7.708038|4.185639|3.365028|2.779695|2.683263|3.041525|3.866296|7.979533|3.676774|4.243803|4.930291|5.128659|4.850550|4.135222|3.200431|2.874602|3.083425|3.890458|0.109690|0.114562|0.142827|0.219596|0.181145|0.133341|0.193123|0.183590|0.500000|
|3.056298|5.423184|0.109217|4.163899|4.608812|0.112290|7.256945|9.816722|8.867860|17.766224|9.020153|5.684804|4.956628|5.617083|27.272367|5.722007|6.650839|4.562786|3.089183|2.629999|2.384559|2.443528|2.791218|3.217880|6.593818|3.526450|5.685244|7.209585|6.063904|3.883487|3.172356|2.740735|2.731203|3.146367|3.857824|0.077480|0.079585|0.081777|0.109408|0.143031|0.097163|0.195468|0.239811|0.146065|0.500000|
|2.315452|3.825680|0.077530|3.095675|2.976004|0.076579|3.857409|5.722500|5.612170|8.943296|17.777233|8.943468|5.656491|4.947372|24.083027|5.519470|5.385858|4.101777|3.007575|2.683032|2.536539|2.634232|2.928851|3.172022|6.003919|3.258806|9.769659|14.197975|8.830327|2.611297|2.260841|2.030220|2.037283|2.282217|2.626600|0.061068|0.060127|0.062959|0.083622|0.102859|0.077354|0.103382|0.119154|0.098594|0.217214|0.500000|
|2.399805|3.743461|0.070832|3.286361|2.783790|0.077924|3.256985|5.684654|5.595290|4.958071|5.655657|8.969815|17.789708|8.915844|48.695003|13.643201|8.235241|7.478695|5.829930|5.549656|4.707466|4.261754|4.355248|5.017572|7.831961|3.547189|9.802873|8.848118|14.206213|2.307048|2.079630|1.822110|1.745333|1.872502|2.155258|0.063723|0.060127|0.069510|0.100017|0.101071|0.082924|0.082341|0.089527|0.114027|0.107686|0.124652|0.500000|
|2.879010|4.280476|0.076361|3.379213|3.535650|0.111883|3.889500|7.181965|5.193478|3.913506|3.467669|3.701487|4.704142|6.095116|61.425588|10.158768|13.510895|25.924420|9.257212|5.860614|4.315095|4.070794|4.819636|7.331173|14.304603|5.191185|4.127308|4.665754|5.319223|2.872876|2.750923|2.320247|2.090956|2.141841|2.466390|0.071733|0.073657|0.089164|0.110637|0.093741|0.081055|0.102742|0.092898|0.174978|0.095590|0.081512|0.125109|0.500000|
|2.133939|3.081255|0.057206|2.556359|2.313683|0.068730|2.480308|4.149960|3.345238|2.851127|2.868693|3.412443|4.389381|4.341582|41.581231|12.524739|7.731197|9.803238|8.985113|17.758653|8.876930|5.652921|4.947766|5.641223|7.617685|3.330911|4.278783|4.687092|6.189852|1.971112|1.876330|1.656141|1.544898|1.595714|1.789514|0.056443|0.054290|0.064557|0.081052|0.071746|0.065955|0.064709|0.064696|0.091841|0.069040|0.069673|0.146100|0.149185|0.500000|
|1.697399|2.455018|0.046697|1.986778|1.857823|0.054026|2.013224|3.227247|2.631658|2.410799|2.535842|3.009742|3.497077|3.194843|25.235553|6.993825|5.093618|5.667752|5.653714|8.918042|17.744758|8.912253|5.628509|4.937035|6.505515|3.128515|4.104914|4.613228|6.154855|1.636798|1.567577|1.415514|1.338514|1.380268|1.520045|0.045232|0.044021|0.050153|0.060452|0.056675|0.051908|0.053896|0.053538|0.068392|0.059509|0.063983|0.114695|0.099044|0.213719|0.500000|
|1.586350|2.322522|0.044605|1.835641|1.803130|0.051973|1.996136|3.154032|2.587686|2.464338|2.627191|3.030658|3.289635|2.990162|21.551593|5.442751|4.477443|4.930468|4.973359|5.659457|8.932761|17.728697|8.952360|5.661847|7.450676|3.910074|4.197728|4.873186|6.037908|1.614995|1.551924|1.414220|1.343959|1.383837|1.512176|0.041905|0.041716|0.046282|0.054792|0.053052|0.047473|0.054844|0.053125|0.065106|0.061646|0.067705|0.100509|0.092269|0.124093|0.214670|0.500000|
|1.758478|2.618293|0.050145|2.031334|2.105645|0.060772|2.399060|3.826468|3.145307|3.014517|3.136423|3.454415|3.672791|3.488450|23.769955|5.481092|5.001875|5.672146|5.634607|4.948521|5.645105|8.937632|17.769406|8.892540|12.472526|7.442679|4.485201|5.275476|5.953456|1.885625|1.812445|1.642285|1.553255|1.598105|1.753958|0.045674|0.046567|0.051135|0.060406|0.059214|0.051420|0.067582|0.062835|0.077689|0.075786|0.080176|0.103363|0.113255|0.107508|0.124217|0.217175|0.500000|
|1.984200|3.035143|0.058315|2.305129|2.541610|0.072420|3.040377|4.827637|3.980402|3.961817|3.948984|3.960894|3.989989|4.011625|24.794437|5.328030|5.423676|5.595567|4.727686|3.761483|3.715507|4.558283|6.707204|7.003334|16.427174|17.584004|4.774657|5.779215|5.817723|2.281022|2.169570|1.953154|1.850583|1.917886|2.122367|0.050739|0.052934|0.056992|0.067514|0.068324|0.057107|0.089031|0.078758|0.093787|0.101722|0.100788|0.101861|0.120237|0.087596|0.086171|0.112839|0.225316|0.500000|
|1.922995|2.861963|0.054479|2.142842|2.400944|0.070367|2.740044|4.304039|3.321056|3.126973|3.013545|3.066110|3.250117|3.402683|23.362342|5.027380|5.269225|5.685359|4.798443|3.817509|3.757628|4.592928|6.739616|7.077306|16.429384|17.587965|3.749087|4.523922|4.739883|2.177153|2.134249|1.927322|1.793893|1.818681|1.990129|0.048990|0.051682|0.056055|0.063620|0.061803|0.053399|0.080260|0.069452|0.087630|0.081665|0.076954|0.086191|0.127747|0.088895|0.087049|0.113276|0.222397|0.298723|0.500000|
|2.213152|3.377193|0.064145|2.484165|2.952704|0.085978|3.519517|5.527278|4.169400|3.938824|3.575753|3.425408|3.569707|3.941702|25.439158|5.215906|5.929845|5.836115|4.410380|3.407061|3.179411|3.614809|4.895924|5.873493|16.959761|17.650929|3.982434|4.842185|4.839498|2.662869|2.581026|2.295762|2.129021|2.173800|2.412383|0.055505|0.059694|0.063974|0.073105|0.072416|0.060637|0.107259|0.087125|0.108836|0.105194|0.090240|0.089696|0.137420|0.082194|0.074967|0.088977|0.145647|0.299959|0.299939|0.500000|
|5.304278|6.949355|0.127246|3.805193|7.019653|0.228051|4.970556|5.662408|3.208897|2.854494|2.368509|2.184730|2.319506|2.773805|19.990431|4.220241|6.080672|3.666385|2.291988|2.003147|1.779184|1.760439|1.946276|2.250569|4.561009|2.421066|2.550336|3.162381|3.128814|8.894904|17.703345|8.932634|5.650650|4.951973|5.638550|0.114709|0.176980|0.147156|0.105467|0.096201|0.092472|0.143564|0.114154|0.121846|0.083619|0.060791|0.058940|0.083586|0.055152|0.045482|0.044744|0.052289|0.061971|0.062289|0.074859|0.500000|
|3.573056|4.681538|0.094654|2.726886|4.097443|0.114471|3.384861|3.886814|2.389857|2.257628|1.943362|1.784489|1.839902|2.101485|14.791493|3.248703|4.236998|2.753027|1.799258|1.609120|1.467570|1.468392|1.608391|1.800110|3.592400|1.980390|2.143758|2.713128|2.631333|5.639581|8.926593|17.734651|8.916014|5.645779|4.956098|0.085892|0.120131|0.094109|0.073293|0.071505|0.069871|0.101388|0.085466|0.079823|0.067385|0.051434|0.047248|0.061327|0.044145|0.037950|0.037968|0.043949|0.051694|0.051876|0.060942|0.216135|0.500000|
|3.099638|4.282902|0.093028|2.537738|3.545271|0.090947|3.118766|3.484987|2.220251|2.192228|1.910304|1.723946|1.731108|1.933116|13.126746|2.935089|3.654924|2.398742|1.598777|1.445096|1.334387|1.341487|1.461181|1.610643|3.182545|1.775789|2.093529|2.695522|2.545527|4.939722|5.645524|8.920803|17.734874|8.913369|5.648739|0.078263|0.100970|0.077842|0.065709|0.068633|0.066353|0.093306|0.084391|0.068856|0.067051|0.051694|0.044259|0.052339|0.039570|0.034696|0.034975|0.040205|0.047502|0.046252|0.054189|0.124290|0.214848|0.500000|
|3.393023|5.110079|0.120175|3.013333|4.085899|0.096278|3.754405|3.981776|2.567282|2.621727|2.261324|1.987777|1.956624|2.175834|14.216254|3.187050|3.919230|2.519680|1.681386|1.519537|1.401784|1.407484|1.531988|1.690705|3.330076|1.845418|2.396870|3.114932|2.869560|5.634382|4.954310|5.647075|8.905585|17.733821|8.934827|0.087293|0.105744|0.081620|0.074524|0.084318|0.078827|0.109808|0.109782|0.075727|0.082690|0.061850|0.049315|0.054219|0.041593|0.036421|0.036642|0.042050|0.050217|0.047256|0.055937|0.107529|0.124110|0.214779|0.500000|
|4.728330|8.577309|0.224843|4.704579|6.924723|0.139680|6.435947|5.962756|3.681983|3.732587|3.033144|2.596021|2.567099|2.949795|18.603790|4.080909|5.224886|3.159045|2.060546|1.836271|1.664656|1.657960|1.815231|2.046589|4.057217|2.187454|3.014213|3.861894|3.555110|8.835800|5.628753|4.951525|5.656846|8.973628|17.669656|0.117308|0.137557|0.108866|0.108752|0.136707|0.116397|0.171555|0.209898|0.108363|0.120764|0.080764|0.063078|0.067740|0.050346|0.042892|0.042615|0.049190|0.059531|0.054748|0.066173|0.123572|0.107523|0.124500|0.217333|0.500000|
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