Version2.1
2020-12-17T16:25:52Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
03-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@H](C(=O)Nc1cccc(c1)S(=O)(=O)N(C)C)OC(=O)[C@@]23CCC(=O)N2c4ccccc4S3 C14244010
RHF
6-31G(d)
(6D,7F)
C[C@H](C(=O)Nc1cccc(c1)S(=O)(=O)N(C)C)OC(=O)[C@@]23CCC(=O)N2c4ccccc4S3
C01[X(C22H23N3O6S2)]
162
C1
549
O=C([C@H](OC(=O)[C@]12CCC(=O)N2c2c(S1)cccc2)C)Nc1cccc(c1)S(=O)(=O)N(C)C
O=C([C@H](OC(=O)[C@]12CCC(=O)N2c2c(S1)cccc2)C)Nc1cccc(c1)S(=O)(=O)N(C)C
C[C@@H](OC(=O)[C@@]12CCC(=O)N1c3ccccc3S2)C(=O)Nc4cccc(c4)[S](=O)(=O)N(C)C
InChIKey=BRLDEIAYZAULJJ-PEBXRYMYSA-N
InChI=1S/C22H23N3O6S2/c1-14(20(27)23-15-7-6-8-16(13-15)33(29,30)24(2)3)31-21(28)22-12-11-19(26)25(22)17-9-4-5-10-18(17)32-22/h4-10,13-14H,11-12H2,1-3H3,(H,23,27)/t14-,22+/m1/s1
InChI=1/C22H23N3O6S2/c1-14(20(27)23-15-7-6-8-16(13-15)33(29,30)24(2)3)31-21(28)22-12-11-19(26)25(22)17-9-4-5-10-18(17)32-22/h4-10,13-14H,11-12H2,1-3H3,(H,23,27)/t14-,22+/m1/s1/f/h23H
C[C@H](C(=O)Nc1cccc(c1)S(=O)(=O)N(C)C)OC(=O)[C@@]23CCC(=O)N2c4ccccc4S3
C01[X(C22H23N3O6S2)]
162
C01
549
O=C([C@H](OC(=O)[C@]12CCC(=O)N2c2c(S1)cccc2)C)Nc1cccc(c1)S(=O)(=O)N(C)C
O=C([C@H](OC(=O)[C@]12CCC(=O)N2[C]2[C]([CH][CH][CH][CH]2)S1)C)N[C]1[CH][CH][CH][C]([CH]1)S(=O)(=O)N(C)C
C[C@@H](OC(=O)[C@@]12CCC(=O)N1[C]3[CH][CH][CH][CH][C]3S2)C(=O)N[C]4[CH][CH][CH][C]([CH]4)[S](=O)(=O)N(C)C
InChIKey=BRLDEIAYZAULJJ-PEBXRYMYSA-N
InChI=1S/C22H23N3O6S2/c1-14(20(27)23-15-7-6-8-16(13-15)33(29,30)24(2)3)31-21(28)22-12-11-19(26)25(22)17-9-4-5-10-18(17)32-22/h4-10,13-14H,11-12H2,1-3H3,(H,23,27)/t14-,22+/m1/s1
InChI=1/C22H23N3O6S2/c1-14(20(27)23-15-7-6-8-16(13-15)33(29,30)24(2)3)31-21(28)22-12-11-19(26)25(22)17-9-4-5-10-18(17)32-22/h4-10,13-14H,11-12H2,1-3H3,(H,23,27)/t14-,22+/m1/s1/f/h23H
3726.0313018276
-2254.0197489
1-A
26062.9487
128
421
549
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10.73453
0.3832 -5.0654 5.3432
7.3726
|XX|YY|ZZ|XY|XZ|YZ|
-219.0175 -202.4241 -211.7672 7.5908 39.3648 5.4154
|XX|YY|ZZ|XY|XZ|YZ|
-7.9479 8.6455 -0.6976 7.5908 39.3648 5.4154
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-57.8407 -55.8832 16.8870 84.2535 -133.0837 195.7679 -91.5871 15.0389 16.3983 -4.2262
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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|
5.0252 11.2981 19.2648 26.2155 37.4987 53.2018 59.5038 77.2070 84.0733 87.8826 92.6381 101.7182 113.7506 143.3472 166.5359 183.3282 189.2404 195.5418 206.3792 222.9187 223.6184 237.9844 250.8963 255.8577 263.1110 290.3815 300.7615 306.4618 329.0695 353.4508 364.8877 385.8091 391.6128 407.7122 409.0822 439.8332 450.5838 458.1928 464.9184 480.3769 489.4307 519.4860 536.6526 543.8425 548.1979 565.1080 583.6444 617.5059 634.4095 643.2966 657.4726 670.9280 708.8205 734.5633 747.9279 758.9185 769.8946 783.7176 807.5751 808.8098 823.7605 830.4880 844.9600 851.6029 906.5432 919.2459 965.4783 967.0315 985.7937 994.5860 1021.8938 1023.2122 1041.6528 1053.6189 1059.0965 1061.5916 1067.7966 1073.1871 1087.5180 1114.5147 1120.9068 1130.1266 1158.5063 1163.7548 1173.0342 1176.9933 1193.7526 1195.7282 1218.1289 1219.3610 1228.7332 1233.2639 1236.3354 1240.5391 1262.3688 1271.8683 1284.5668 1287.3215 1302.3784 1320.7728 1329.7574 1333.4422 1352.0672 1359.4938 1369.1711 1399.8720 1428.2511 1431.9832 1449.7978 1458.6300 1459.8182 1473.3729 1475.8518 1490.1886 1522.1054 1549.2565 1567.4157 1578.4437 1591.0925 1617.5158 1620.3498 1622.8708 1630.4024 1641.4693 1643.1662 1648.2229 1649.4269 1652.8152 1654.6595 1659.5174 1665.4712 1732.8073 1785.5228 1792.6121 1792.7608 1804.3885 1970.6240 2003.3332 2023.4988 3189.1645 3195.8126 3226.0262 3242.5367 3264.5625 3275.6400 3281.1639 3285.4638 3299.0458 3312.6453 3312.7092 3339.0248 3357.1542 3359.5673 3366.2993 3379.5493 3382.1864 3392.2443 3393.8129 3416.5993 3433.3540 3463.2325 3868.5628
6.1063 5.5226 6.6406 4.8710 6.0520 8.6394 4.4677 5.9272 4.3448 3.4229 5.7402 5.7089 6.0701 4.7822 3.8635 4.3971 2.3056 5.3871 1.1514 1.9435 4.7369 2.1260 1.2847 2.9234 6.0022 4.5907 3.8816 4.4376 4.8809 4.0273 8.2159 7.2210 6.7643 3.1910 6.3403 7.3274 5.1696 4.9317 10.4693 3.4418 3.8626 4.9068 7.2493 2.6162 1.5145 6.3485 3.1733 4.9152 6.0711 4.0239 6.1118 6.0246 4.1209 6.0876 5.5500 2.9337 6.5171 4.0286 4.4021 6.8627 4.2951 5.2719 4.6664 1.3264 1.3956 2.1488 5.0197 3.1243 1.3455 4.0873 1.5464 4.0465 3.3097 2.2062 1.4352 2.7303 1.4757 2.7231 5.7475 1.3187 2.7858 1.3365 2.3148 3.2626 1.5032 3.8798 2.1349 2.2543 2.6012 1.9133 2.7088 1.2172 3.7903 1.6550 2.9033 3.4195 2.9079 1.3703 1.5849 1.6187 1.9458 1.7837 3.9451 2.7919 1.7539 2.3043 2.1256 2.0736 1.5160 1.4819 2.3885 6.5758 1.4881 1.8070 4.9849 1.3856 1.4542 2.1272 1.1714 1.0911 1.1663 2.3017 1.0532 1.0471 1.0679 1.0479 1.5202 1.7056 1.0993 2.0666 1.0595 2.0919 6.1098 5.9476 4.2115 5.1085 9.1052 12.3653 12.7970 1.0500 1.0520 1.0357 1.0683 1.0672 1.0888 1.0920 1.0893 1.1027 1.0991 1.1045 1.1036 1.1002 1.1004 1.0878 1.0929 1.0913 1.0975 1.0923 1.0947 1.0948 1.0939 1.0782
0.0001 0.0004 0.0015 0.0020 0.0050 0.0144 0.0093 0.0208 0.0181 0.0156 0.0290 0.0348 0.0463 0.0579 0.0631 0.0871 0.0486 0.1214 0.0289 0.0569 0.1396 0.0709 0.0476 0.1128 0.2448 0.2281 0.2069 0.2456 0.3114 0.2964 0.6445 0.6333 0.6112 0.3125 0.6251 0.8352 0.6184 0.6100 1.3333 0.4679 0.5452 0.7802 1.2301 0.4559 0.2682 1.1945 0.6369 1.1043 1.4396 0.9811 1.5566 1.5978 1.2199 1.9353 1.8292 0.9955 2.2760 1.4579 1.6915 2.6451 1.7172 2.1423 1.9629 0.5667 0.6757 1.0698 2.7568 1.7214 0.7704 2.3822 0.9515 2.4961 2.1158 1.4430 0.9485 1.8129 0.9913 1.8479 4.0050 0.9651 2.0622 1.0057 1.8304 2.6034 1.2186 3.1667 1.7925 1.8990 2.2741 1.6760 2.4096 1.0908 3.4135 1.5006 2.7260 3.2591 2.8271 1.3380 1.5839 1.6637 2.0272 1.8686 4.2491 3.0402 1.9372 2.6605 2.5547 2.5052 1.8774 1.8576 2.9990 8.4106 1.9097 2.3643 6.8045 1.9595 2.1050 3.1226 1.7473 1.6820 1.8042 3.5716 1.6496 1.6623 1.6989 1.6773 2.4368 2.7452 1.7733 3.3533 1.7316 3.7008 11.4765 11.2606 7.9749 9.7995 20.8327 29.2388 30.8719 6.2919 6.3302 6.3507 6.6176 6.7009 6.8831 6.9265 6.9274 7.0711 7.1064 7.1413 7.2492 7.3056 7.3179 7.2625 7.3543 7.3550 7.4409 7.4128 7.5292 7.6038 7.7302 9.5073
0.9757 0.6072 0.0708 2.1790 2.8050 4.6725 1.8044 1.3179 0.7870 0.8505 8.9514 4.1450 0.9972 5.7344 0.5534 1.7421 0.9703 0.1264 0.5259 4.7105 6.2264 2.1351 1.1119 3.4406 0.9383 0.9994 2.4949 7.2473 2.8720 3.9065 1.0133 9.4098 4.8333 1.7903 49.0321 1.2217 5.7666 6.9932 2.7517 3.7837 9.0264 9.0673 2.8243 66.8971 21.8314 0.3389 3.6809 11.7036 102.5941 28.2681 44.6964 3.6958 2.9788 15.7216 19.4094 31.9425 3.5936 32.2298 17.4777 223.1066 20.7102 6.0288 17.5728 57.6505 25.6505 43.8631 15.4100 5.6198 1.8910 22.4455 8.5495 5.5810 10.9447 2.2629 5.4478 155.7640 2.9756 1.7502 5.6654 0.3797 7.6029 0.8252 12.9962 2.2364 15.4083 25.3013 10.8352 34.1349 3.7863 35.6726 51.5744 2.5648 54.4686 8.9578 245.8411 39.6504 61.2064 9.3796 131.4445 38.2420 29.7345 13.4248 25.7341 323.3349 123.4821 243.2282 46.2128 161.4403 2.8913 92.7378 112.9511 180.1347 12.7875 47.4984 396.5558 3.1184 11.6603 28.3693 4.2237 8.1464 0.2807 21.2518 4.6695 10.5001 2.1425 1.4659 137.5907 115.4853 53.2459 109.8437 14.9988 460.9207 4.0014 13.3159 11.8198 122.5397 306.5751 403.6118 226.6350 20.9682 66.7485 15.9370 6.2789 10.4050 6.2772 2.3788 81.0604 34.1201 14.0215 13.5918 7.8063 4.2849 3.4752 0.8695 15.3479 11.2364 30.9922 3.2740 1.4314 0.4428 2.0169 36.8424
1.8760 1.0615 2.3157 0.6102 2.6911 1.5139 1.3557 0.5392 2.2172 1.1131 3.0800 2.0891 2.6679 0.9369 2.3837 0.6279 1.3621 0.4198 0.3823 1.4480 0.5916 1.5075 0.6222 0.8073 1.8135 2.3178 0.8404 2.4284 3.1584 0.5954 2.2997 1.2228 3.1106 0.9516 1.5361 1.2132 0.8937 2.9320 5.9446 0.7512 0.6800 3.7593 7.3947 1.9842 5.0733 1.3700 0.6055 3.5998 1.4967 1.5604 3.5635 1.4386 4.7815 4.1133 15.2556 2.7979 1.5154 1.3583 0.3349 5.7818 2.0351 4.1150 2.1652 0.5976 2.7662 2.6590 1.9313 4.8775 1.9602 5.4385 1.5623 5.6128 3.0113 4.8411 0.4753 7.0149 1.3108 2.7107 44.5741 0.2433 29.4372 0.7340 6.2776 3.0697 5.5373 6.4862 3.9513 1.7534 10.9684 1.8160 2.9250 4.0837 7.1287 2.3915 3.2603 18.4880 5.7075 1.3478 3.2290 2.5379 9.4266 3.2506 0.0871 1.6299 11.6067 34.1203 0.1538 3.7676 2.3576 1.1306 2.8926 3.3033 3.0129 2.4064 21.4227 3.7168 1.7405 3.1933 6.0046 13.8051 4.5952 2.4893 15.9078 22.3713 10.9531 5.5720 7.0695 8.8335 8.2933 11.3702 13.3563 8.8012 16.5509 32.6457 26.4034 51.7007 24.8655 13.3938 3.9792 8.6743 125.2321 107.6176 128.6625 76.5336 48.2214 10.6677 222.6349 62.3488 113.0475 57.9296 79.7273 36.6355 47.7700 54.9653 96.1196 81.9773 243.6984 38.2307 86.4987 66.5457 68.4145 43.6817
0.7497 0.7414 0.7459 0.6931 0.7154 0.7350 0.7379 0.7056 0.7500 0.7197 0.7434 0.7426 0.7500 0.5330 0.7481 0.3477 0.6357 0.7470 0.5692 0.2644 0.5368 0.6417 0.2789 0.4584 0.4073 0.5289 0.5359 0.4035 0.4721 0.1171 0.3165 0.2090 0.0599 0.6475 0.3168 0.3851 0.0764 0.4986 0.7354 0.6611 0.5727 0.6226 0.1538 0.1402 0.5690 0.7245 0.0433 0.2195 0.2107 0.6513 0.0623 0.6111 0.1509 0.1341 0.1210 0.4459 0.5635 0.6383 0.1095 0.2209 0.3868 0.4519 0.2489 0.7449 0.4827 0.5224 0.4395 0.1246 0.6720 0.2096 0.7273 0.6693 0.7318 0.4825 0.5511 0.4901 0.7065 0.3187 0.1472 0.2703 0.1298 0.7500 0.5239 0.7497 0.7499 0.7297 0.1281 0.7344 0.6735 0.6296 0.6166 0.7479 0.6862 0.1485 0.6075 0.0023 0.4507 0.5656 0.7448 0.7314 0.2162 0.6678 0.5571 0.7440 0.4460 0.2132 0.7144 0.3000 0.7001 0.4923 0.7249 0.6600 0.1580 0.6261 0.2488 0.6732 0.7165 0.6040 0.7425 0.7022 0.6702 0.6522 0.7493 0.7473 0.7499 0.7467 0.5103 0.5640 0.7233 0.4735 0.7029 0.3952 0.5286 0.7288 0.4740 0.5955 0.2768 0.4347 0.3502 0.2795 0.0665 0.0227 0.1428 0.2099 0.3203 0.7489 0.3384 0.7499 0.4366 0.5252 0.5646 0.7229 0.6854 0.7383 0.7438 0.4257 0.1503 0.2500 0.2083 0.2026 0.2407 0.1326
0.8570 0.8515 0.8544 0.8187 0.8341 0.8473 0.8492 0.8274 0.8571 0.8370 0.8528 0.8523 0.8571 0.6954 0.8559 0.5160 0.7773 0.8552 0.7255 0.4182 0.6986 0.7818 0.4361 0.6286 0.5789 0.6919 0.6978 0.5750 0.6414 0.2097 0.4808 0.3457 0.1131 0.7861 0.4811 0.5561 0.1419 0.6655 0.8476 0.7960 0.7283 0.7674 0.2667 0.2460 0.7253 0.8402 0.0830 0.3600 0.3481 0.7888 0.1173 0.7586 0.2622 0.2365 0.2158 0.6168 0.7208 0.7792 0.1974 0.3619 0.5578 0.6225 0.3986 0.8538 0.6511 0.6863 0.6107 0.2216 0.8038 0.3466 0.8421 0.8019 0.8451 0.6509 0.7106 0.6578 0.8280 0.4833 0.2567 0.4256 0.2297 0.8571 0.6876 0.8569 0.8571 0.8437 0.2271 0.8468 0.8049 0.7727 0.7629 0.8558 0.8139 0.2586 0.7559 0.0046 0.6213 0.7226 0.8537 0.8449 0.3555 0.8008 0.7156 0.8532 0.6168 0.3515 0.8334 0.4616 0.8236 0.6598 0.8405 0.7952 0.2728 0.7700 0.3984 0.8047 0.8348 0.7531 0.8522 0.8250 0.8025 0.7895 0.8567 0.8554 0.8571 0.8550 0.6758 0.7212 0.8395 0.6427 0.8256 0.5665 0.6916 0.8432 0.6432 0.7465 0.4336 0.6059 0.5187 0.4369 0.1248 0.0443 0.2500 0.3469 0.4852 0.8565 0.5057 0.8571 0.6078 0.6887 0.7217 0.8392 0.8133 0.8494 0.8531 0.5971 0.2614 0.4001 0.3448 0.3370 0.3880 0.2342
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
6 6 1 6 8 7 6 6 6 6 6 6 16 8 8 7 6 6 8 6 8 6 6 6 6 8 7 6 6 6 6 6 6 16 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 1.00783 12.00000 15.99491 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 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 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
5985.4911 44806.9124 45662.3048
0.99997 -0.00209 0.00697 0.00198 0.99987 0.01603 -0.00700 -0.01601 0.99985
1
0.01447 0.00193 0.00190
0.30152 0.04028 0.03952
7.23 16.26 27.72 37.72 53.95 76.55 85.61 111.08 120.96 126.44 133.29 146.35 163.66 206.24 239.61 263.77 272.27 281.34 296.93 320.73 321.74 342.41 360.98 368.12 378.56 417.79 432.73 440.93 473.46 508.54 524.99 555.09 563.44 586.61 588.58 632.82 648.29 659.24 668.91 691.16 704.18 747.42 772.12 782.47 788.73 813.06 839.73 888.45 912.77 925.56 945.96 965.32 1019.83 1056.87 1076.10 1091.91 1107.71 1127.59 1161.92 1163.70 1185.21 1194.89 1215.71 1225.27 1304.31 1322.59 1389.11 1391.34 1418.34 1430.99 1470.28 1472.17 1498.71 1515.92 1523.80 1527.39 1536.32 1544.08 1564.70 1603.54 1612.73 1626.00 1666.83 1674.38 1687.73 1693.43 1717.54 1720.39 1752.62 1754.39 1767.87 1774.39 1778.81 1784.86 1816.27 1829.93 1848.21 1852.17 1873.83 1900.30 1913.22 1918.53 1945.32 1956.01 1969.93 2014.10 2054.93 2060.30 2085.94 2098.64 2100.35 2119.86 2123.42 2144.05 2189.97 2229.03 2255.16 2271.03 2289.23 2327.24 2331.32 2334.95 2345.79 2361.71 2364.15 2371.43 2373.16 2378.03 2380.69 2387.68 2396.24 2493.12 2568.97 2579.17 2579.38 2596.11 2835.29 2882.35 2911.36 4588.50 4598.06 4641.53 4665.29 4696.98 4712.92 4720.86 4727.05 4746.59 4766.16 4766.25 4804.11 4830.20 4833.67 4843.35 4862.42 4866.21 4880.68 4882.94 4915.72 4939.83 4982.82 5566.00
0.468508
0.497476
0.498420
0.403524
-2253.551241
-2253.522273
-2253.521328
-2253.616225
3.182861D-04
MUNgauss
RevisionA2.0
retrievium
17-Dec-2020
DUDE C[C@H](C(=O)Nc1cccc(c1)S(=O)(=O)N(C)C)OC(=O)[C@@]23CCC(=O)N2c4ccccc4S3 C14244010
RHF
6-31G(d)
(6D,10F)
C1
489.102829
|X|Y|Z|
45.250877 39.575511 149.830182
64.498698
23
|36.858105|
|12.510089|36.858105|
|8.813125|17.610225|0.500000|
|7.572773|12.434508|0.245310|36.858105|
|5.890471|7.989386|0.166149|15.915356|73.516695|
|5.991723|7.875477|0.206313|14.046046|14.944827|53.358707|
|4.283222|5.022697|0.133704|7.651066|11.601004|18.374202|36.858105|
|3.594423|4.196693|0.108609|6.271110|11.633352|10.511242|13.700506|36.858105|
|2.889486|3.226010|0.085448|4.316129|7.981865|6.978168|7.940276|13.752967|36.858105|
|2.670406|2.897855|0.078682|3.672101|6.433210|6.171021|6.821847|7.891834|13.770645|36.858105|
|2.926709|3.140108|0.086998|3.912295|6.451206|7.074836|7.937431|6.890960|8.007147|13.746432|36.858105|
|3.667158|4.010927|0.111879|5.186028|7.956674|10.859535|13.719621|7.933949|6.902899|7.898757|13.766627|36.858105|
|2.474171|2.566753|0.072395|2.977038|4.900271|5.073532|4.727657|4.194790|4.734903|6.940605|10.719225|6.975814|388.023441|
|2.573902|2.658209|0.076932|2.979654|4.754842|5.136734|4.446559|3.706096|3.850741|4.964640|7.368354|6.552780|94.742280|73.516695|
|2.127912|2.229963|0.062840|2.567951|4.332663|4.208632|3.845865|3.689654|4.402185|6.430949|7.359801|5.003202|94.850037|13.590382|73.516695|
|2.392158|2.389442|0.066092|2.729919|4.562964|4.475043|3.994398|3.632465|4.042719|5.426103|6.930168|5.344338|82.615402|13.731381|13.731327|53.358707|
|2.657339|2.564352|0.070555|2.875934|4.730913|4.696715|3.990039|3.473019|3.608196|4.414409|5.670177|5.216215|51.044464|11.701734|8.895093|17.801229|36.858105|
|2.174915|2.173392|0.059230|2.498478|4.307951|3.953289|3.531927|3.446843|4.025558|5.307913|5.641423|4.320906|50.991212|8.891891|11.711017|17.792134|7.741869|36.858105|
|8.097484|13.524509|0.259764|7.952278|12.641616|7.245104|3.924367|3.580972|2.841755|2.520657|2.637872|3.193480|15.605144|3.987395|3.480500|2.800640|2.175537|1.911810|73.516695|
|5.294704|8.157810|0.206331|6.525983|11.114877|6.485595|3.697950|3.496159|2.804278|2.465725|2.538293|3.013519|15.012715|3.822757|3.406717|2.648575|2.014428|1.817249|25.533599|36.858105|
|4.627417|7.198909|0.211322|6.479338|10.450791|7.016540|4.014655|3.758551|2.999540|2.640892|2.730047|3.261397|16.016391|4.102022|3.645448|2.761439|2.073212|1.879880|15.284834|16.089907|73.516695|
|4.068069|5.184753|0.131439|4.525512|8.456492|4.800554|2.944960|2.903401|2.422756|2.135222|2.155126|2.469419|12.995774|3.276869|2.997898|2.324568|1.759707|1.620574|14.367245|12.453999|14.033529|36.858105|
|3.794836|4.559961|0.109584|4.405052|9.133175|4.617609|2.934756|3.013689|2.523949|2.181215|2.154701|2.432074|12.876976|3.186613|2.984477|2.330990|1.759712|1.650065|11.489603|7.573301|9.988896|12.342361|36.858105|
|3.150698|3.839634|0.096267|4.023029|8.491628|4.423529|2.933234|3.136500|2.661822|2.262832|2.186647|2.423386|12.972826|3.176330|3.051326|2.319698|1.719455|1.654263|8.597095|6.046944|9.510132|7.961511|12.408275|36.858105|
|2.849094|3.489407|0.092271|3.491751|6.819955|4.002328|2.646894|2.760194|2.384765|2.075799|2.029109|2.242211|12.248327|3.037266|2.899063|2.169273|1.601983|1.535689|7.725175|5.843093|9.894730|8.084251|7.914096|12.547925|36.858105|
|2.437998|2.918622|0.078757|2.960339|5.703926|3.526957|2.394725|2.519332|2.232374|1.958747|1.900649|2.065510|11.594129|2.868480|2.777558|2.047344|1.498863|1.455925|6.137509|4.399239|7.898873|5.445814|5.367743|7.821190|15.992047|73.516695|
|3.196636|3.988059|0.107268|3.708731|6.907214|4.192057|2.673271|2.684592|2.293359|2.028031|2.025888|2.277664|12.316436|3.100160|2.883930|2.182166|1.628916|1.527326|9.385701|7.788955|12.319470|13.219610|8.130363|8.215695|13.899418|14.847421|53.358707|
|2.865110|3.451797|0.096838|3.111602|5.572093|3.659821|2.348007|2.316977|2.017306|1.822982|1.839988|2.056836|11.418798|2.906447|2.682613|2.023851|1.512815|1.410716|7.731059|5.839982|9.865219|7.930133|5.320757|5.168651|7.612817|11.431755|18.491804|36.858105|
|2.430221|2.877001|0.082294|2.669055|4.753771|3.255087|2.138885|2.121920|1.883026|1.717453|1.727896|1.905243|10.843264|2.763037|2.574474|1.911766|1.417047|1.334623|6.043619|4.327139|7.912052|5.127160|3.972109|4.158284|6.045000|10.955100|10.411082|13.808955|36.858105|
|2.213588|2.544570|0.073635|2.328640|4.089221|2.890646|1.907724|1.872924|1.681126|1.555946|1.576850|1.730690|10.055986|2.580892|2.390786|1.780944|1.324034|1.241050|5.216104|3.528896|6.390973|4.010087|3.207271|3.230896|4.233063|7.662306|6.980752|8.016578|13.706982|36.858105|
|2.283079|2.569482|0.074429|2.286078|3.975273|2.826615|1.846465|1.791445|1.604484|1.494045|1.526646|1.684075|9.796547|2.528285|2.314148|1.748566|1.311565|1.215158|5.299999|3.464146|6.051914|3.937109|3.112543|2.971024|3.674217|6.326675|6.249624|6.911012|7.887879|13.765724|36.858105|
|2.633399|2.955435|0.084687|2.547478|4.420343|3.081240|1.977115|1.905293|1.686047|1.562782|1.603139|1.786984|10.219682|2.637936|2.392811|1.834041|1.387140|1.272423|6.331519|4.106938|6.800800|4.852304|3.646951|3.280547|3.949669|6.406802|7.180572|7.914366|6.793429|7.915373|13.704695|36.858105|
|3.022518|3.516252|0.098684|3.012675|5.294994|3.532218|2.236227|2.167510|1.888360|1.725223|1.761210|1.979512|11.040789|2.831271|2.575034|1.976448|1.494186|1.372878|8.020630|5.565029|8.738664|7.427882|4.927145|4.270234|5.309312|8.006847|11.198440|13.703203|7.907723|6.927958|8.004078|13.829747|36.858105|
|3.794731|4.322489|0.114034|3.527442|6.268827|3.944831|2.440759|2.352531|2.016399|1.828102|1.871190|2.128490|11.616393|2.966171|2.677888|2.104825|1.611214|1.463364|11.004787|6.901713|9.190317|10.356400|6.574743|4.721812|5.023032|7.087963|9.909889|7.206293|4.805025|4.214137|4.664778|6.730861|10.694235|388.023441|
|17.572811|8.818636|0.210930|6.835495|9.247105|8.701602|4.621543|3.695101|3.001727|2.847348|3.220736|4.133177|19.529655|5.157302|4.104093|3.643628|3.054578|2.385298|10.244965|4.278468|7.101093|3.364451|3.175823|2.754188|2.518532|3.912359|3.771912|2.522126|2.194597|2.019124|2.071827|2.341838|2.628101|22.379758|0.500000|
|17.590228|8.856736|0.173310|6.961895|11.022687|7.227783|4.062349|3.574182|2.890392|2.632548|2.817973|3.438311|16.865981|4.286669|3.656853|3.179765|2.592903|2.166156|12.979350|4.883766|7.378740|4.009338|4.000018|3.254559|2.843043|4.309916|4.245395|2.746726|2.323856|2.107346|2.166386|2.498018|2.883414|26.333523|0.300269|0.500000|
|17.595346|8.885978|0.212497|5.517973|8.143271|6.289444|3.498285|3.007679|2.493382|2.334601|2.548120|3.105835|15.776817|4.146543|3.433497|2.927617|2.382702|1.960583|13.106160|5.003380|7.658883|4.015045|3.612299|2.955553|2.745594|4.193329|4.293162|2.914801|2.462326|2.280319|2.403027|2.818879|3.187637|28.965815|0.300583|0.300531|0.500000|
|6.082273|7.693652|0.235667|9.470630|10.876311|26.054085|9.331862|5.778622|4.306291|4.075014|4.911462|7.592819|26.730126|7.163867|5.464576|4.463020|3.497629|2.817468|8.958470|4.506158|8.810397|3.330286|3.092873|2.933820|2.740824|4.330889|3.992363|2.634444|2.361239|2.126901|2.097060|2.282514|2.578105|20.211145|0.191901|0.139416|0.134807|0.500000|
|3.685272|4.431154|0.110935|6.841019|14.828961|9.553909|8.918421|17.824685|8.923811|5.636753|4.969707|5.651491|24.147041|5.482408|5.461272|4.135168|2.958104|2.938107|7.028269|3.927676|7.404282|3.285489|3.518621|3.741877|3.171331|5.074254|4.112094|2.536077|2.295156|1.995259|1.897935|2.028646|2.344499|18.265692|0.100942|0.104031|0.085639|0.144664|0.500000|
|2.593764|2.882027|0.075918|3.746030|7.218884|5.653991|5.656847|8.964645|17.728202|8.941425|5.676280|4.968470|27.789299|5.735038|6.834417|4.723786|3.099842|3.613004|4.670702|2.628750|4.955381|2.333272|2.475539|2.666346|2.372934|3.993316|3.044777|1.961184|1.840873|1.639492|1.556368|1.627912|1.823037|13.773716|0.073544|0.073049|0.063025|0.098602|0.216341|0.500000|
|2.325911|2.491868|0.067933|3.049065|5.403170|4.917128|4.929381|5.622753|8.885921|17.761802|8.903865|5.632246|46.995018|8.118474|12.988674|7.318715|4.127422|5.759316|3.932760|2.178043|4.125816|1.922482|1.969463|2.054117|1.898483|3.220791|2.511059|1.672087|1.589354|1.448490|1.389478|1.444468|1.582767|11.835673|0.068500|0.064011|0.057395|0.092466|0.123964|0.214341|0.500000|
|3.815049|4.055227|0.117134|4.849972|7.147423|9.979278|8.882178|5.636523|4.969517|5.640783|8.951185|17.738375|47.664114|13.574322|8.261820|7.169449|5.541516|4.027987|5.622225|2.944674|5.650131|2.400850|2.319588|2.273067|2.133464|3.491634|3.001520|2.022110|1.874415|1.720639|1.689156|1.795742|1.971194|15.056344|0.124135|0.096379|0.090839|0.229517|0.124021|0.107822|0.124256|0.500000|
|2.406151|2.292008|0.062832|2.522775|4.207245|3.983240|3.287921|2.955101|3.081573|3.655884|4.356528|4.036043|38.348407|8.959708|7.532071|12.565163|17.604184|7.195192|3.516574|1.832226|3.325139|1.622433|1.628754|1.587870|1.481321|2.471948|2.048077|1.403974|1.318050|1.237666|1.229734|1.299324|1.392359|10.675559|0.076041|0.065879|0.060772|0.082173|0.071777|0.075837|0.098221|0.117656|0.500000|
|2.996632|2.854457|0.077012|3.264661|5.381945|5.343050|4.576363|3.939890|3.990552|4.706829|5.950701|5.819393|43.682731|9.802094|7.847922|12.216598|17.504045|6.801529|4.256661|2.186419|3.964629|1.900010|1.916110|1.859583|1.711203|2.824338|2.367322|1.600532|1.486208|1.380866|1.369203|1.457868|1.582405|12.286146|0.096677|0.082271|0.073196|0.107956|0.092714|0.093969|0.117351|0.165646|0.300287|0.500000|
|2.755037|2.653375|0.074380|2.911707|4.679215|4.819501|3.953290|3.314529|3.337533|4.004598|5.326939|5.273074|49.080717|13.907960|8.392139|12.432169|17.675152|5.645717|3.957428|2.058467|3.787139|1.783409|1.758528|1.709906|1.608052|2.672150|2.246434|1.543536|1.447267|1.357803|1.349218|1.426926|1.530818|11.695449|0.089297|0.073101|0.069146|0.103478|0.078898|0.079419|0.102529|0.171017|0.301923|0.298611|0.500000|
|2.305972|2.303900|0.061860|2.700034|4.730021|4.240242|3.863231|3.891074|4.639568|5.978797|5.896289|4.556963|43.539570|7.827841|9.793997|12.215719|6.820373|17.508368|3.605790|1.919399|3.508664|1.712759|1.763929|1.769261|1.622688|2.723489|2.185248|1.469820|1.382725|1.278567|1.250626|1.314691|1.427698|10.906317|0.069908|0.064633|0.057140|0.081921|0.091710|0.115843|0.176055|0.113227|0.172090|0.196127|0.139722|0.500000|
|2.038450|2.006358|0.054628|2.261678|3.906162|3.509113|3.021916|2.935987|3.316332|4.094789|4.340915|3.585976|38.357195|7.539800|8.974059|12.563174|7.175938|17.603616|3.160934|1.683443|3.072145|1.513772|1.542112|1.536593|1.429258|2.411357|1.939888|1.323129|1.252547|1.170814|1.151262|1.205982|1.294995|9.829214|0.062091|0.056634|0.051526|0.070049|0.071335|0.084577|0.121290|0.095881|0.222286|0.170775|0.146978|0.300246|0.500000|
|2.003886|2.032442|0.055723|2.333326|4.049041|3.669326|3.282191|3.285657|3.958833|5.322368|5.306804|3.952252|49.118828|8.400186|13.944945|12.429328|5.644742|17.677395|3.212520|1.739910|3.221815|1.559740|1.586679|1.607818|1.501433|2.549150|2.021230|1.374608|1.309385|1.217836|1.186766|1.235301|1.330194|9.989707|0.060314|0.055278|0.050492|0.072628|0.078266|0.101134|0.176055|0.101297|0.146946|0.139640|0.127330|0.298689|0.301874|0.500000|
|3.350133|3.788375|0.092868|3.595451|7.254747|3.917625|2.535931|2.599803|2.232025|1.956009|1.931613|2.152266|11.738712|2.906735|2.734642|2.145503|1.623078|1.526809|9.097492|5.595189|7.785476|8.853663|17.599534|8.792566|6.663610|8.741493|9.258695|4.992057|3.789076|3.143204|3.106289|3.672006|4.858532|47.072414|0.078812|0.099146|0.091056|0.074054|0.082664|0.061247|0.049602|0.057422|0.042087|0.048897|0.045008|0.045225|0.039923|0.040816|0.500000|
|4.419804|5.229647|0.118293|5.188340|11.443104|5.182044|3.253250|3.339174|2.743545|2.349399|2.323874|2.649110|13.728798|3.380291|3.151083|2.504918|1.906125|1.774327|13.108802|7.303214|9.565420|8.669904|17.652427|8.654073|5.701759|7.568719|7.939553|4.237486|3.317280|2.772768|2.728541|3.176855|4.089655|39.549801|0.100688|0.135660|0.112834|0.094268|0.109676|0.074212|0.058417|0.069800|0.048888|0.058340|0.052666|0.053113|0.046009|0.047031|0.300451|0.500000|
|2.760827|3.223443|0.081224|3.411157|7.205722|3.867337|2.639748|2.870030|2.503188|2.132932|2.036524|2.215837|12.189698|2.961361|2.892337|2.198163|1.623228|1.584833|6.920404|4.530589|7.306059|5.714292|8.625443|17.623941|8.878867|12.586632|8.161681|4.285238|3.638753|2.915590|2.686577|2.917341|3.645109|28.250656|0.068096|0.080350|0.072282|0.071447|0.094484|0.070946|0.054421|0.057569|0.041914|0.048675|0.044561|0.047186|0.041049|0.042920|0.217814|0.190794|0.500000|
|3.299223|4.144920|0.103410|4.669676|10.316485|5.101618|3.419252|3.762588|3.119287|2.583134|2.468425|2.746882|14.322039|3.478715|3.364253|2.535257|1.866025|1.807043|8.817258|6.170875|10.424720|6.644402|8.732325|17.551044|8.939543|11.691191|9.002258|4.472599|3.752878|2.962883|2.715904|2.954776|3.737112|29.019724|0.081070|0.094140|0.083645|0.091550|0.129790|0.086926|0.064428|0.070347|0.047484|0.056273|0.051378|0.053959|0.046219|0.048840|0.173611|0.217019|0.301584|0.500000|
|2.293825|2.727465|0.077753|2.614637|4.708230|3.223665|2.154131|2.167806|1.937317|1.758989|1.753082|1.916497|10.965016|2.776860|2.623167|1.922590|1.413136|1.347282|5.603524|4.003181|7.582861|4.585283|3.780198|4.242754|6.381250|13.163272|9.354859|8.940932|17.783667|8.847003|5.616943|4.915714|5.637650|28.404835|0.058119|0.061238|0.063553|0.064446|0.065364|0.053001|0.045356|0.051933|0.036466|0.041092|0.039956|0.038792|0.035020|0.036898|0.098823|0.088374|0.104571|0.108542|0.500000|
|1.990346|2.267001|0.065778|2.108866|3.704780|2.660314|1.780403|1.754639|1.593014|1.482950|1.499283|1.630667|9.633558|2.471771|2.306097|1.703334|1.260089|1.189124|4.534057|3.008938|5.543633|3.318800|2.767929|2.848413|3.647078|6.865922|5.627805|5.686877|8.939706|17.724710|8.932856|5.638957|4.981056|24.215669|0.051062|0.052725|0.056660|0.054470|0.051603|0.043308|0.038578|0.045023|0.032785|0.036324|0.035889|0.033920|0.031191|0.032546|0.075427|0.067579|0.072781|0.073737|0.213936|0.500000|
|2.082391|2.299029|0.066807|2.053905|3.557943|2.573698|1.694569|1.640118|1.481935|1.391337|1.425030|1.563283|9.239514|2.391618|2.187958|1.654120|1.241353|1.149626|4.633931|2.939082|5.162222|3.246706|2.661986|2.546288|3.049064|5.321295|4.964488|4.972320|5.626112|8.920487|17.724865|8.919368|5.678470|27.306754|0.053071|0.054905|0.061160|0.053340|0.047883|0.039941|0.036113|0.043753|0.032453|0.035845|0.035531|0.032749|0.030358|0.031218|0.074277|0.066134|0.064984|0.065421|0.123685|0.215441|0.500000|
|2.617325|2.845851|0.081361|2.419990|4.172277|2.940242|1.884883|1.803886|1.601533|1.494367|1.540828|1.717637|9.897303|2.563579|2.310319|1.788927|1.361656|1.239865|6.016093|3.701611|6.040838|4.239723|3.311773|2.913152|3.339657|5.412134|5.823770|5.629543|4.911153|5.631380|8.873542|17.725085|8.914601|44.616500|0.064750|0.068991|0.079437|0.060885|0.052993|0.042849|0.038425|0.048265|0.035565|0.039738|0.038985|0.035532|0.032780|0.033338|0.093976|0.082385|0.072933|0.073539|0.106901|0.123969|0.214437|0.500000|
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