Version2.0
2020-07-17T12:51:59Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
09-Jun-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC[NH+](CC)CCCNC(=S)N(CCC[NH+]1CCOCC1)Cc2cc3cc4c(cc3[nH]c2=O)OCO4 C06193064
RHF
6-31G(d)
(6D,7F)
CC[NH+](CC)CCCNC(=S)N(CCC[NH+]1CCOCC1)Cc2cc3cc4c(cc3[nH]c2=O)OCO4
C01[X(C26H41N5O4S1)]
225
C1
626
CC[NH+](CCCNC(=S)N(Cc1cc2cc3OCOc3cc2[nH]c1=O)CCC[NH+]1CCOCC1)CC
CC[NH+](CCCNC(=S)N(Cc1cc2cc3OCOc3cc2[nH]c1=O)CCC[NH+]1CCOCC1)CC
CC[NH+](CC)CCCNC(=S)N(CCC[NH+]1CCOCC1)CC2=Cc3cc4OCOc4cc3NC2=O
InChIKey=BJIBHWVGVKXTPO-UHFFFAOYSA-P
InChI=1S/C26H39N5O4S/c1-3-29(4-2)8-5-7-27-26(36)31(10-6-9-30-11-13-33-14-12-30)18-21-15-20-16-23-24(35-19-34-23)17-22(20)28-25(21)32/h15-17H,3-14,18-19H2,1-2H3,(H,27,36)(H,28,32)/p+2
InChI=1/C26H39N5O4S/c1-3-29(4-2)8-5-7-27-26(36)31(10-6-9-30-11-13-33-14-12-30)18-21-15-20-16-23-24(35-19-34-23)17-22(20)28-25(21)32/h15-17H,3-14,18-19H2,1-2H3,(H,27,36)(H,28,32)/p+2/fC26H41N5O4S/h27-30H/q+2
CC[NH+](CC)CCCNC(=S)N(CCC[NH+]1CCOCC1)Cc2cc3cc4c(cc3[nH]c2=O)OCO4
C01[X(C26H41N5O4S1)]
225
C01
626
CC[NH+](CCCNC(=S)N(Cc1cc2cc3OCOc3cc2[nH]c1=O)CCC[NH+]1CCOCC1)CC
CC[NH](CCCN[C]([N](C[C]1=[CH][C]2[CH]=[C]3[C]([CH][C]2N[C]1[O])OCO3)CCC[NH]1CCOCC1)S)CC
CC[NH](CC)CCCN[C](S)N(CCC[NH]1CCOCC1)CC2=C[C]3C=C4OCO[C]4[CH][C]3N[C]2[O]
InChIKey=DGPKJRXCWFIZCN-UHFFFAOYSA-N
InChI=1S/C26H42N5O4S/c1-3-29(4-2)8-5-7-27-26(36)31(10-6-9-30-11-13-33-14-12-30)18-21-15-20-16-23-24(35-19-34-23)17-22(20)28-25(21)32/h15-17,27,29-30,36H,3-14,18-19H2,1-2H3,(H,28,32)
InChI=1/C26H42N5O4S/c1-3-29(4-2)8-5-7-27-26(36)31(10-6-9-30-11-13-33-14-12-30)18-21-15-20-16-23-24(35-19-34-23)17-22(20)28-25(21)32/h15-17,27,29-30,36H,3-14,18-19H2,1-2H3,(H,28,32)/f/h28H
4120.5563327250
-1977.2060434
1-A
31215.6797
139
487
626
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9.94759
-26.0310 7.5090 3.7785
27.3546
|XX|YY|ZZ|XY|XZ|YZ|
133.0171 -135.2645 -198.2285 21.7888 -12.9431 -10.5518
|XX|YY|ZZ|XY|XZ|YZ|
199.8424 -68.4392 -131.4032 21.7888 -12.9431 -10.5518
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-1897.0873 221.8277 42.9130 45.4693 -501.0723 241.8019 -59.0823 19.8549 25.5076 33.9117
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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9.0493 15.7085 16.5434 22.2413 27.6338 38.7919 46.0761 53.8126 58.7352 64.6806 72.6434 79.0997 90.2379 93.4993 103.9868 114.6705 123.6699 131.0032 161.3579 166.9908 173.2430 186.6043 205.7645 220.3115 224.1919 232.9727 247.4604 262.7255 265.3603 271.5163 282.6705 316.1693 329.4500 332.5597 335.2933 362.7784 368.5097 382.9088 393.8109 407.5914 414.0379 421.3321 437.0358 445.5913 460.6133 472.8801 484.2078 490.9291 501.0718 512.6038 518.0917 532.3190 552.5723 577.1299 603.9955 636.6492 648.3188 652.8787 675.6549 718.1074 744.5435 757.0750 777.9801 786.9465 805.7647 806.2896 812.8458 816.0708 818.1588 837.2644 866.6585 870.1708 874.6682 893.5127 899.6312 910.1043 914.4858 935.2418 940.3865 943.3527 967.4376 975.4589 984.7819 992.9316 994.2813 1012.0742 1038.0518 1049.7723 1064.9809 1090.8388 1102.2095 1102.8463 1107.0353 1116.6707 1121.3890 1128.4772 1137.7054 1139.2660 1163.5312 1164.4978 1168.2918 1173.9604 1188.5246 1199.0535 1217.8482 1222.9396 1227.9690 1257.7888 1260.1256 1264.5239 1274.3560 1277.1560 1290.7938 1297.1635 1306.3740 1313.9899 1332.7537 1335.0155 1347.1526 1356.9717 1361.9501 1364.2300 1375.2136 1389.1040 1395.2299 1404.3442 1408.0102 1421.8775 1422.7611 1437.5865 1450.4840 1459.3372 1461.8331 1465.1714 1468.8092 1471.8676 1483.3799 1498.0268 1504.4468 1518.1230 1519.1300 1524.9399 1530.3225 1545.5443 1547.3336 1549.5674 1556.6642 1564.9740 1575.4289 1576.9189 1581.8358 1582.1034 1584.5154 1587.4191 1590.1589 1597.5937 1606.1866 1626.5411 1628.2259 1630.6848 1632.3800 1634.3479 1635.8702 1636.3168 1638.2988 1642.8491 1644.9018 1647.4996 1651.8694 1654.5245 1656.8009 1658.1938 1658.5680 1660.5641 1665.5071 1666.9035 1681.8497 1686.7718 1710.4654 1712.9248 1779.2984 1823.4442 1838.8171 1841.8416 3194.4686 3206.2414 3217.2922 3222.2778 3222.4955 3233.1372 3233.7572 3247.4322 3260.2806 3263.6014 3269.5849 3275.2671 3275.5749 3281.4669 3284.6499 3287.0220 3292.8623 3293.4927 3297.4783 3304.0222 3311.3036 3313.1838 3322.1628 3323.8475 3324.1362 3326.9302 3332.5221 3339.2744 3343.2744 3346.1086 3350.2718 3355.8505 3357.9917 3365.5814 3399.3553 3403.4839 3408.0182 3469.9607 3694.3162 3851.0431 3851.8571
3.8083 4.6127 4.9010 5.2392 4.4761 4.3041 3.5983 4.8057 5.0943 3.0141 3.6468 3.1697 3.2927 2.9008 4.5056 2.2836 3.1238 3.6038 3.6448 3.1472 4.2128 2.8354 2.4941 3.3404 2.7582 1.7779 2.6015 1.9867 2.0581 5.2100 4.7358 2.2327 2.3409 2.5134 5.2394 3.3806 3.0912 3.1420 3.4430 7.3232 4.5578 2.1281 2.8258 3.0215 2.5390 4.4410 2.6404 2.2755 2.6729 3.2841 3.2933 2.8019 2.8345 3.9757 3.6558 5.0528 2.2696 2.7841 5.5637 1.5228 6.4788 8.0223 4.0338 4.0121 5.2188 4.0999 2.1753 2.1496 1.5880 1.3865 1.2011 2.4513 5.5531 7.2605 1.5164 5.5153 1.8785 1.4169 1.6169 1.9602 2.7555 2.7301 1.6299 2.1625 1.4167 3.4720 3.0501 2.3338 2.5056 2.7308 2.6487 2.1873 1.6006 2.5156 7.0189 2.5287 2.8248 3.1292 2.2521 1.4951 1.5491 4.6051 1.6650 2.7536 2.6621 2.9608 2.6797 1.5855 2.7701 2.3709 2.2583 2.1662 1.8246 2.2214 1.7991 3.6678 1.0496 1.1424 1.6479 1.3972 1.8655 1.9973 1.9553 4.3502 1.3452 1.2634 2.2186 1.2208 1.2650 1.6046 1.1963 1.1743 1.1766 1.1315 1.2345 1.2428 2.4069 1.6651 1.2593 1.5741 1.2107 1.2700 1.3378 1.5254 1.5408 1.3472 1.3864 1.3411 1.3314 1.2551 1.2410 1.2566 1.5604 1.4308 1.2585 1.3997 3.9990 1.0848 1.3003 1.0550 2.0674 1.0574 1.0985 1.0901 1.0754 1.2162 1.0927 1.1013 1.1317 1.0814 1.0960 1.1418 1.0914 1.0988 3.9025 1.0925 1.1659 1.1892 1.4581 1.1366 6.8429 5.2742 6.1593 6.0669 1.0770 1.0600 1.0711 1.0398 1.0404 1.0687 1.0775 1.0977 1.0624 1.0632 1.0611 1.0687 1.0634 1.0650 1.0665 1.0793 1.0980 1.0565 1.0860 1.1029 1.1023 1.1035 1.1069 1.0987 1.0989 1.1006 1.1100 1.1116 1.0901 1.1078 1.1078 1.0995 1.1071 1.1192 1.0946 1.0936 1.0946 1.0823 1.0779 1.0783 1.0760
0.0002 0.0007 0.0008 0.0015 0.0020 0.0038 0.0045 0.0082 0.0104 0.0074 0.0113 0.0117 0.0158 0.0149 0.0287 0.0177 0.0281 0.0364 0.0559 0.0517 0.0745 0.0582 0.0622 0.0955 0.0817 0.0569 0.0939 0.0808 0.0854 0.2263 0.2229 0.1315 0.1497 0.1638 0.3470 0.2621 0.2473 0.2714 0.3146 0.7168 0.4604 0.2226 0.3180 0.3535 0.3174 0.5851 0.3647 0.3231 0.3954 0.5084 0.5208 0.4678 0.5099 0.7802 0.7858 1.2066 0.5621 0.6992 1.4965 0.4627 2.1160 2.7091 1.4385 1.4639 1.9963 1.5704 0.8468 0.8435 0.6263 0.5727 0.5315 1.0936 2.5031 3.4152 0.7231 2.6916 0.9256 0.7302 0.8424 1.0278 1.5195 1.5306 0.9313 1.2562 0.8252 2.0953 1.9364 1.5153 1.6743 1.9145 1.8959 1.5674 1.1557 1.8482 5.2004 1.8973 2.1543 2.3930 1.7964 1.1945 1.2457 3.7394 1.3857 2.3325 2.3263 2.6090 2.3807 1.4779 2.5916 2.2337 2.1608 2.0818 1.7911 2.2022 1.8090 3.7312 1.0984 1.1996 1.7620 1.5159 2.0387 2.1901 2.1788 4.9457 1.5428 1.4680 2.5914 1.4542 1.5087 1.9539 1.4829 1.4735 1.4814 1.4311 1.5692 1.5864 3.1205 2.2015 1.6794 2.1374 1.6462 1.7400 1.8458 2.1468 2.1736 1.9059 1.9794 1.9352 1.9469 1.8388 1.8295 1.8531 2.3082 2.1242 1.8749 2.1048 6.0785 1.6909 2.0311 1.6529 3.2458 1.6641 1.7321 1.7196 1.7006 1.9340 1.7419 1.7611 1.8193 1.7441 1.7725 1.8498 1.7688 1.7852 6.3781 1.7886 1.9430 1.9935 2.5135 1.9649 12.7640 10.3322 12.2704 12.1261 6.4751 6.4204 6.5319 6.3613 6.3653 6.5821 6.6389 6.8204 6.6537 6.6723 6.6832 6.7547 6.7221 6.7570 6.7795 6.8710 7.0146 6.7517 6.9572 7.0934 7.1211 7.1372 7.1979 7.1520 7.1544 7.1772 7.2634 7.3032 7.1792 7.3080 7.3263 7.2956 7.3551 7.4692 7.4528 7.4640 7.4903 7.6783 8.6675 9.4225 9.4060
0.6617 0.8470 0.3187 3.0126 2.5083 0.2404 5.6374 2.4821 0.3604 9.0824 2.9433 0.4181 3.1380 1.6522 3.9876 0.1996 4.5097 0.9596 11.2298 5.5014 11.6290 8.5852 3.2654 3.6753 2.5084 1.0506 0.6773 5.3489 0.3083 2.5363 1.7352 0.9598 3.4819 6.1981 1.0825 1.9751 0.6743 1.5887 13.0058 16.8159 5.3979 77.8295 8.4540 10.9036 10.4035 6.2470 1.2665 19.3186 18.6398 10.3366 1.6507 0.1386 6.6064 24.5381 53.0344 52.9308 20.7562 2.6335 6.3166 50.4181 29.1737 0.6861 3.7172 6.4125 13.2093 3.7155 4.6656 12.6336 2.1787 6.7663 7.5903 3.2025 15.3984 44.0253 9.6290 16.5558 0.7635 42.5302 7.1647 7.7612 10.3802 13.3231 3.3906 1.6740 37.1780 49.1123 33.3389 43.6734 53.5058 23.4537 39.6167 10.7183 22.1369 26.2256 119.6490 23.0926 7.1383 11.8404 5.6263 14.5524 9.1200 103.5054 10.5731 7.3805 33.0972 67.4596 6.0019 36.2310 60.4498 30.2644 34.3690 5.2371 5.9397 19.2452 8.6882 47.8767 3.2330 15.8859 161.2661 75.6841 229.1886 223.2042 224.5826 6.7755 67.8491 25.6219 12.3887 40.1371 45.0471 185.9342 50.5403 7.5982 12.3718 7.6566 29.3951 10.9979 370.3228 16.0902 4.0560 58.7080 2.4346 14.3450 30.0098 24.0037 43.4362 20.2834 30.6752 24.9302 36.2801 6.6448 17.8575 22.1543 200.5822 23.6500 71.3372 55.5948 224.8972 0.5268 75.2528 4.3555 103.0668 5.1167 13.7460 5.6095 2.7284 14.2666 14.5308 1.7221 13.5438 7.5996 12.3312 52.2300 19.1398 23.4479 551.0858 7.0394 40.9099 127.8031 289.2157 4.7166 176.6332 155.7259 865.1690 361.2986 61.0834 14.9448 15.2944 2.9267 12.3082 37.7746 9.6609 24.1348 6.6144 1.5713 12.5886 18.8152 18.0601 2.3599 4.0722 2.2668 7.7270 105.8134 17.0750 17.6275 5.1528 4.2301 7.3475 4.2997 16.8852 4.9027 11.4104 27.0130 13.9068 5.3935 11.2810 3.6955 11.5165 28.8627 0.6960 1.1932 0.6499 877.4859 29.4544 61.9270 17.6228
0.5863 1.5252 0.6411 1.7386 0.5366 1.4753 0.8099 1.7670 1.7307 0.4511 0.7316 0.1996 0.4750 0.4024 0.2000 0.2965 0.5560 0.4237 0.7099 0.3922 0.7155 0.3730 0.9495 1.1702 0.3432 0.5535 0.4074 0.1469 0.2052 0.5868 0.6888 0.2445 0.3313 0.2849 1.7339 1.1836 0.1746 1.5396 2.2704 5.7181 2.1581 1.7219 4.6867 3.0037 1.7665 1.8245 2.3451 1.7287 2.0828 0.4326 1.0474 1.5416 1.0010 0.4545 3.5504 5.9632 1.5658 2.7767 3.5954 3.0083 3.6659 0.7130 1.5193 4.5543 2.8609 8.6609 1.6603 3.5016 7.2835 2.8153 1.0900 11.6458 14.3688 4.1184 3.7368 2.7711 4.4621 3.6320 3.9545 6.6443 5.8877 3.5540 2.3594 1.5031 4.9994 4.1614 4.9670 6.1026 5.9700 3.7245 5.1735 11.1453 6.6970 25.6932 10.6353 5.6985 4.3612 13.9341 1.9062 1.8049 1.1416 4.2209 2.9291 8.1874 2.7768 23.8734 30.9654 1.2434 17.5335 1.8303 1.1005 1.0406 4.1814 1.9343 3.1515 4.7017 9.3389 4.3907 23.0463 5.3490 32.9972 7.0700 4.3055 106.8795 18.8014 32.2325 213.3423 2.6205 9.1631 2.7016 35.6989 6.2145 25.2561 2.9065 19.7323 8.1922 317.1619 70.1830 3.0124 13.6682 7.0459 5.6800 8.5152 20.4967 54.9972 10.8564 2.2140 6.2456 2.2474 3.7603 2.3619 8.4803 31.5891 10.5731 2.1272 18.1617 95.7085 11.3245 10.7985 13.4921 34.7664 10.6937 8.1028 10.8483 17.5377 3.8917 8.5319 17.8911 3.9832 4.7289 6.4611 11.3611 4.8348 6.5660 61.5721 5.7119 1.0628 12.5653 17.3186 64.5841 165.2364 3.2712 34.3392 128.2248 98.5973 59.8481 44.5660 26.3464 162.8829 134.0421 57.3383 29.6037 50.7611 14.4205 51.5206 152.9701 93.0682 14.1356 23.3812 108.0195 12.6706 268.2844 161.4340 42.9007 83.0581 79.7701 46.5990 9.5904 69.0864 149.9791 76.6009 41.0375 33.3539 61.4572 9.8442 24.9139 30.0862 145.3073 66.7797 8.0821 103.4897 119.9956 17.1978 51.8500 48.6267
0.7488 0.7442 0.7279 0.7437 0.7499 0.6701 0.7441 0.7337 0.7496 0.4044 0.7038 0.7499 0.6869 0.6891 0.4323 0.4773 0.3812 0.5679 0.5110 0.2482 0.5010 0.2311 0.7285 0.5299 0.4286 0.2082 0.6277 0.5675 0.6814 0.4448 0.7303 0.3872 0.4040 0.1790 0.3778 0.0478 0.5399 0.3948 0.1318 0.3663 0.6871 0.4999 0.4623 0.6939 0.1825 0.6899 0.1894 0.4852 0.5326 0.7223 0.6533 0.7418 0.5707 0.5403 0.3759 0.2376 0.1385 0.2776 0.4725 0.3639 0.6438 0.1340 0.2570 0.2175 0.1973 0.0805 0.4040 0.2229 0.1862 0.2575 0.5064 0.1585 0.1364 0.3825 0.3696 0.1251 0.4900 0.7375 0.4431 0.2933 0.4963 0.6668 0.6932 0.6063 0.7157 0.2362 0.4956 0.2928 0.4452 0.1760 0.7433 0.7143 0.3554 0.5683 0.3213 0.7471 0.2321 0.3133 0.3575 0.7462 0.1078 0.2187 0.2578 0.7407 0.3502 0.5329 0.1417 0.5773 0.3261 0.7457 0.6364 0.6070 0.0917 0.7048 0.3405 0.6783 0.5980 0.7222 0.2763 0.5297 0.3705 0.3111 0.6416 0.3213 0.3969 0.3372 0.2370 0.2140 0.3356 0.6850 0.5321 0.7478 0.6807 0.0662 0.4290 0.5071 0.2536 0.2895 0.4288 0.4652 0.6946 0.7492 0.6934 0.1707 0.2792 0.2587 0.7431 0.2126 0.6344 0.7464 0.7451 0.6948 0.3390 0.7169 0.7265 0.4229 0.3205 0.7245 0.7014 0.7091 0.3142 0.7472 0.7486 0.7363 0.7479 0.4479 0.7433 0.6186 0.7483 0.6998 0.6496 0.7476 0.7471 0.7437 0.3600 0.6541 0.4349 0.6901 0.6419 0.4314 0.4336 0.7496 0.1162 0.4789 0.2462 0.0605 0.1751 0.0982 0.0051 0.1594 0.3005 0.5566 0.2183 0.3207 0.2308 0.0611 0.1368 0.3851 0.4904 0.3681 0.6713 0.1433 0.1215 0.5013 0.5588 0.7012 0.4055 0.3342 0.5798 0.3405 0.5070 0.6801 0.1688 0.5476 0.7293 0.7166 0.5705 0.7207 0.2979 0.5727 0.3104 0.2721 0.1848 0.2692 0.1544
0.8564 0.8533 0.8425 0.8530 0.8571 0.8025 0.8533 0.8464 0.8569 0.5759 0.8262 0.8571 0.8144 0.8160 0.6037 0.6462 0.5520 0.7244 0.6764 0.3977 0.6676 0.3754 0.8430 0.6927 0.6000 0.3446 0.7713 0.7241 0.8105 0.6157 0.8441 0.5583 0.5755 0.3036 0.5484 0.0912 0.7012 0.5662 0.2330 0.5362 0.8146 0.6666 0.6323 0.8193 0.3087 0.8165 0.3185 0.6534 0.6950 0.8387 0.7903 0.8518 0.7266 0.7016 0.5464 0.3839 0.2433 0.4346 0.6418 0.5336 0.7833 0.2363 0.4089 0.3573 0.3296 0.1489 0.5755 0.3646 0.3140 0.4095 0.6723 0.2737 0.2401 0.5533 0.5397 0.2224 0.6577 0.8489 0.6141 0.4536 0.6634 0.8001 0.8188 0.7549 0.8343 0.3822 0.6627 0.4530 0.6161 0.2993 0.8527 0.8334 0.5244 0.7248 0.4863 0.8553 0.3768 0.4771 0.5268 0.8547 0.1947 0.3590 0.4099 0.8511 0.5187 0.6952 0.2482 0.7320 0.4918 0.8544 0.7778 0.7554 0.1680 0.8269 0.5080 0.8083 0.7484 0.8387 0.4330 0.6925 0.5407 0.4745 0.7816 0.4864 0.5682 0.5044 0.3832 0.3525 0.5026 0.8131 0.6946 0.8557 0.8100 0.1242 0.6005 0.6730 0.4046 0.4490 0.6002 0.6350 0.8198 0.8566 0.8189 0.2916 0.4366 0.4111 0.8526 0.3507 0.7763 0.8548 0.8540 0.8199 0.5063 0.8351 0.8416 0.5945 0.4855 0.8402 0.8245 0.8298 0.4782 0.8553 0.8562 0.8481 0.8557 0.6187 0.8527 0.7643 0.8560 0.8234 0.7876 0.8556 0.8553 0.8530 0.5294 0.7909 0.6062 0.8166 0.7819 0.6027 0.6049 0.8569 0.2081 0.6476 0.3951 0.1142 0.2980 0.1788 0.0102 0.2750 0.4621 0.7152 0.3584 0.4856 0.3751 0.1151 0.2407 0.5561 0.6581 0.5382 0.8033 0.2507 0.2167 0.6678 0.7170 0.8244 0.5770 0.5010 0.7340 0.5081 0.6728 0.8096 0.2888 0.7076 0.8435 0.8349 0.7266 0.8377 0.4591 0.7283 0.4738 0.4278 0.3119 0.4242 0.2675
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77
6 6 7 1 6 6 6 6 6 7 6 16 7 6 6 6 7 1 6 6 8 6 6 6 6 6 6 6 6 6 6 6 7 1 6 8 8 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 15.99491 12.00000 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
16735.4743 41654.6437 53944.7948
0.99987 0.01537 -0.00467 -0.01539 0.99987 -0.00461 0.00460 0.00468 0.99998
1
0.00518 0.00208 0.00161
0.10784 0.04333 0.03346
13.02 22.60 23.80 32.00 39.76 55.81 66.29 77.42 84.51 93.06 104.52 113.81 129.83 134.52 149.61 164.99 177.93 188.48 232.16 240.26 249.26 268.48 296.05 316.98 322.56 335.20 356.04 378.00 381.79 390.65 406.70 454.90 474.01 478.48 482.41 521.96 530.20 550.92 566.61 586.43 595.71 606.20 628.80 641.11 662.72 680.37 696.67 706.34 720.93 737.52 745.42 765.89 795.03 830.36 869.01 916.00 932.79 939.35 972.12 1033.20 1071.23 1089.26 1119.34 1132.24 1159.32 1160.07 1169.50 1174.14 1177.15 1204.64 1246.93 1251.98 1258.45 1285.57 1294.37 1309.44 1315.74 1345.60 1353.01 1357.27 1391.93 1403.47 1416.88 1428.61 1430.55 1456.15 1493.53 1510.39 1532.27 1569.47 1585.83 1586.75 1592.78 1606.64 1613.43 1623.63 1636.90 1639.15 1674.06 1675.45 1680.91 1689.07 1710.02 1725.17 1752.21 1759.54 1766.77 1809.68 1813.04 1819.37 1833.51 1837.54 1857.16 1866.33 1879.58 1890.54 1917.54 1920.79 1938.25 1952.38 1959.54 1962.82 1978.63 1998.61 2007.42 2020.54 2025.81 2045.76 2047.04 2068.37 2086.92 2099.66 2103.25 2108.05 2113.29 2117.69 2134.25 2155.33 2164.56 2184.24 2185.69 2194.05 2201.79 2223.69 2226.27 2229.48 2239.69 2251.65 2266.69 2268.83 2275.91 2276.29 2279.76 2283.94 2287.88 2298.58 2310.94 2340.23 2342.65 2346.19 2348.63 2351.46 2353.65 2354.29 2357.15 2363.69 2366.65 2370.38 2376.67 2380.49 2383.77 2385.77 2386.31 2389.18 2396.29 2398.30 2419.81 2426.89 2460.98 2464.52 2560.01 2623.53 2645.65 2650.00 4596.13 4613.07 4628.97 4636.14 4636.45 4651.76 4652.66 4672.33 4690.82 4695.59 4704.20 4712.38 4712.82 4721.30 4725.88 4729.29 4737.69 4738.60 4744.34 4753.75 4764.23 4766.93 4779.85 4782.28 4782.69 4786.71 4794.76 4804.47 4810.23 4814.30 4820.29 4828.32 4831.40 4842.32 4890.91 4896.85 4903.38 4992.50 5315.30 5540.79 5541.96
0.727893
0.761824
0.762768
0.656415
-1976.478151
-1976.444219
-1976.443275
-1976.549628
3.567097D-04
MUNgauss
RevisionA2.0
retrievium
17-Jul-2020
DUDE CC[NH+](CC)CCCNC(=S)N(CCC[NH+]1CCOCC1)Cc2cc3cc4c(cc3[nH]c2=O)OCO4 C06193064
RHF
6-31G(d)
(6D,10F)
C1
519.287927
|X|Y|Z|
147.470565 89.598742 37.944417
79.442283
24
|36.858105|
|12.522372|36.858105|
|7.551951|12.599325|53.358707|
|7.476121|9.292736|25.711388|0.500000|
|5.962573|7.611070|17.117821|0.258325|36.858105|
|4.431528|4.990264|10.272996|0.207806|12.526094|36.858105|
|4.990549|7.614827|17.211735|0.258126|7.629609|5.966701|36.858105|
|4.387015|5.891604|10.213040|0.205922|4.978682|4.432013|12.458988|36.858105|
|3.294241|4.197716|6.722315|0.131474|3.851482|3.582544|7.666885|12.438811|36.858105|
|2.871848|3.428241|5.189996|0.106630|3.069411|2.936114|5.032134|7.737547|13.099169|53.358707|
|2.392925|2.792245|4.149476|0.084363|2.584109|2.507627|3.863573|5.076568|7.773344|18.958826|36.858105|
|2.183541|2.567729|3.854616|0.076394|2.504058|2.446727|3.622520|4.248403|6.427221|9.800981|11.348389|388.023441|
|2.168749|2.452355|3.553896|0.073325|2.238725|2.184242|3.132821|4.003788|5.214589|11.238346|14.110986|50.669573|53.358707|
|2.225461|2.455616|3.509444|0.074025|2.186758|2.135810|2.981295|3.877268|4.528849|9.407816|7.712269|33.567545|17.782427|36.858105|
|2.227570|2.413612|3.534990|0.076534|2.219857|2.226698|2.942881|3.812808|4.200043|8.107393|5.949980|28.863754|10.276928|12.383696|36.858105|
|2.083071|2.189151|3.137767|0.068475|1.993634|2.000779|2.507911|3.124497|3.243210|5.675067|4.082856|21.868471|6.767333|7.508341|12.433416|36.858105|
|1.790005|1.874580|2.675039|0.057658|1.738373|1.752549|2.130333|2.557460|2.704026|4.573935|3.493596|19.854063|5.899778|5.812443|7.553157|12.668683|53.358707|
|1.745212|1.849011|2.641852|0.056365|1.720586|1.729061|2.133812|2.558344|2.784995|4.782465|3.831437|21.768193|6.809612|6.542828|7.648493|9.250113|25.394810|0.500000|
|1.679421|1.747499|2.525099|0.054666|1.668362|1.711306|1.994407|2.343871|2.456731|4.007582|3.045852|18.136694|4.859118|4.313141|5.739141|7.654317|17.278089|0.260458|36.858105|
|1.483937|1.540551|2.209064|0.047354|1.478643|1.513754|1.738008|1.998155|2.106692|3.360694|2.605391|16.138376|4.132035|3.478009|4.125262|4.977380|10.470511|0.199017|12.517251|36.858105|
|1.431979|1.474617|2.086657|0.044663|1.395586|1.416943|1.625927|1.860290|1.939036|3.068445|2.352372|14.568887|3.723431|3.176667|3.593753|4.512048|9.170038|0.167572|7.965431|13.682311|73.516695|
|1.483146|1.532700|2.148122|0.045790|1.424046|1.429498|1.680908|1.939823|2.032473|3.261197|2.514353|15.307038|4.083418|3.584588|3.862930|4.968257|10.477722|0.197630|6.727675|8.216335|24.296777|36.858105|
|1.678209|1.735354|2.429969|0.052162|1.586677|1.585746|1.904512|2.245806|2.334473|3.832053|2.894608|16.913924|4.774987|4.534340|5.054915|7.616865|17.293332|0.256967|7.741327|6.723915|14.149959|12.513695|36.858105|
|1.874379|2.095724|2.999911|0.061329|1.941309|1.899006|2.589852|3.112048|3.903790|7.065591|7.770123|44.587218|17.532979|7.623897|5.314981|4.072464|5.394165|0.133100|3.328453|3.004915|4.840069|3.012053|3.338050|36.858105|
|1.693594|1.871914|2.712178|0.055762|1.792465|1.787439|2.309453|2.698785|3.291864|5.598084|5.644597|37.805547|10.136399|5.563415|4.749091|3.786189|5.374943|0.136023|3.526299|3.294696|5.120638|3.087952|3.261795|12.606773|36.858105|
|1.599223|1.773693|2.583213|0.052652|1.735899|1.739144|2.203898|2.499309|3.057778|4.890233|4.791869|37.862069|7.323391|4.109468|3.688216|3.032931|4.268970|0.102798|2.937767|2.812696|4.399634|2.588653|2.671249|7.613094|14.081326|36.858105|
|1.452443|1.592819|2.323303|0.047534|1.584995|1.605642|1.948284|2.166287|2.563948|3.965737|3.619496|28.306733|5.370878|3.293280|3.136496|2.696740|3.906148|0.092585|2.811039|2.792494|4.327053|2.479869|2.476272|4.963928|7.778930|13.330912|36.858105|
|1.367820|1.500314|2.189678|0.044516|1.514945|1.538414|1.829015|1.986772|2.331947|3.473147|3.076000|25.217129|4.342025|2.699495|2.589226|2.262255|3.226378|0.074234|2.350164|2.346183|3.697605|2.100968|2.090858|3.810900|5.081442|7.620320|13.386775|36.858105|
|1.262101|1.371264|1.997954|0.040768|1.393785|1.424024|1.645523|1.771697|2.032489|2.995762|2.568649|20.376372|3.631702|2.346534|2.302405|2.065270|2.983912|0.067780|2.222461|2.268807|3.581328|2.002701|1.957586|3.083637|3.955970|5.153815|8.049300|14.129040|36.858105|
|1.226066|1.320774|1.920670|0.039480|1.337010|1.370800|1.566942|1.697896|1.920074|2.860232|2.420894|18.395083|3.497984|2.328690|2.330138|2.133127|3.158983|0.071835|2.402507|2.522022|3.939979|2.168997|2.075947|2.941010|3.810150|4.570671|6.950123|7.922906|13.577093|36.858105|
|1.279439|1.375218|1.998034|0.041307|1.377953|1.411360|1.630087|1.792835|2.026730|3.085743|2.628676|19.284948|3.915894|2.642292|2.668932|2.455271|3.736110|0.086601|2.863267|3.062025|4.677306|2.563316|2.422810|3.325817|4.510863|5.113050|7.780223|6.681164|7.852448|14.015226|36.858105|
|1.397048|1.513908|2.202467|0.045484|1.502143|1.529747|1.820004|2.032932|2.345718|3.659257|3.230303|23.577403|4.946962|3.232172|3.195410|2.842517|4.305825|0.103229|3.190749|3.295765|4.988027|2.806818|2.718860|4.407160|6.763940|7.903813|13.703364|7.817478|6.960946|8.122479|13.532831|36.858105|
|1.463938|1.579796|2.289945|0.047640|1.543565|1.567313|1.886725|2.148184|2.462925|3.963897|3.496130|23.781668|5.680895|3.866543|3.865212|3.472751|5.521989|0.139641|4.036487|4.202024|6.170590|3.511648|3.383080|5.066955|8.011526|7.067055|8.026644|5.172213|4.627382|5.263946|7.887147|13.795960|53.358707|
|1.407065|1.504461|2.173539|0.045438|1.468918|1.495673|1.769288|2.007330|2.254606|3.598024|3.069796|20.547510|4.944763|3.546232|3.660145|3.463620|5.777196|0.144371|4.408231|4.941458|7.077463|3.912648|3.595342|4.199788|5.828564|5.159848|5.821618|4.250782|4.058110|4.856275|7.377197|9.283714|25.993871|0.500000|
|1.604342|1.742828|2.519141|0.052429|1.671693|1.681873|2.097298|2.444853|2.850332|4.794512|4.393994|28.025262|7.831707|5.250905|4.960702|4.236717|6.636805|0.180453|4.423825|4.275988|6.388670|3.827630|3.906423|7.466513|13.187020|7.915761|6.726684|4.477089|3.801810|3.983942|5.156117|7.816817|19.179456|0.265296|36.858105|
|1.645351|1.770548|2.540315|0.053327|1.671235|1.676783|2.090395|2.468722|2.806633|4.800267|4.194508|25.014683|7.764794|6.079942|5.903676|5.395102|9.356230|0.300339|5.655841|5.338373|7.948712|4.993067|5.225590|6.564057|8.024570|5.351872|4.684720|3.470654|3.074091|3.260802|4.102867|5.390839|11.611911|0.221489|15.402711|73.516695|
|1.136963|1.217778|1.767105|0.036324|1.240026|1.274939|1.428074|1.530922|1.707300|2.507398|2.078728|15.737769|2.969013|2.009783|2.025556|1.885230|2.782311|0.062138|2.136710|2.263023|3.584531|1.954712|1.858159|2.439560|3.009592|3.473363|4.697023|5.435828|8.548824|14.302835|7.874250|5.248934|5.378886|0.106591|3.149424|4.801558|73.516695|
|1.110360|1.193053|1.730827|0.035376|1.222458|1.255118|1.400539|1.485029|1.659319|2.401028|1.985254|15.385424|2.783914|1.864112|1.859053|1.718291|2.489726|0.055243|1.888135|1.964304|3.150635|1.734993|1.671123|2.278213|2.738894|3.226431|4.206266|5.365389|8.560269|8.567507|5.358125|4.222711|4.447746|0.086251|2.746229|4.212636|23.850891|36.858105|
|1.183168|1.281934|1.864871|0.037941|1.314082|1.344845|1.525191|1.618212|1.835680|2.653210|2.228305|17.770822|3.095778|2.024454|1.992725|1.807550|2.588561|0.057858|1.935116|1.976788|3.162195|1.761915|1.721585|2.565683|3.116296|3.867201|5.186930|7.806164|14.124126|8.524664|5.395958|4.687306|4.762464|0.088721|2.995616|4.488822|14.927202|13.526369|73.516695|
|17.553287|8.789825|9.272886|0.218274|5.195799|4.247446|4.749791|4.527082|3.334685|4.065380|2.461972|15.635835|3.068210|2.359115|2.400625|2.267413|2.617709|0.051597|1.803295|1.578732|2.709991|1.577137|1.800791|1.929130|1.744488|1.632730|1.483420|1.387560|1.281894|1.252345|1.314491|1.436710|2.064601|0.040641|1.667050|3.065646|2.061788|1.126612|2.128198|0.500000|
|17.591034|8.948513|7.533340|0.148436|4.620719|3.575929|4.151913|3.788808|2.980206|3.613506|2.248198|14.605016|2.808516|2.124476|2.097131|1.982374|2.336182|0.046539|1.600956|1.424519|2.462725|1.442631|1.628427|1.802247|1.622033|1.530501|1.390279|1.310312|1.210382|1.176424|1.227196|1.338315|1.909880|0.037521|1.537924|2.810469|1.942243|1.067694|2.019943|0.302548|0.500000|
|17.599609|8.718377|9.157309|0.185118|6.416674|4.800907|4.442487|3.780106|2.938622|3.490311|2.176189|14.381188|2.690200|2.014658|2.035687|1.911373|2.261658|0.045010|1.577463|1.402289|2.402440|1.389863|1.558783|1.727483|1.580673|1.504605|1.378174|1.306331|1.211558|1.177198|1.223275|1.327213|1.882528|0.037004|1.502478|2.727444|1.949712|1.073764|2.029337|0.300308|0.303245|0.500000|
|8.764763|17.623997|12.403625|0.183026|7.413686|4.688192|6.637465|4.908599|3.824252|4.229847|2.607250|17.574429|3.112834|2.251879|2.188177|1.985023|2.350386|0.047640|1.614693|1.438630|2.451024|1.432764|1.605886|1.989738|1.783646|1.708451|1.538422|1.461621|1.336660|1.280904|1.325045|1.454091|2.048586|0.039743|1.651231|2.958907|2.105443|1.166971|2.233317|0.172113|0.211851|0.208206|0.500000|
|8.866320|17.659098|12.344091|0.211010|5.623834|4.134451|7.551695|6.801977|4.749571|5.316909|3.110363|19.802990|3.711258|2.745689|2.642446|2.380327|2.745109|0.055385|1.851227|1.624693|2.771082|1.635190|1.867737|2.299424|2.015583|1.890189|1.678673|1.568747|1.425210|1.372505|1.435955|1.592787|2.277020|0.044132|1.866202|3.386598|2.238201|1.229974|2.355113|0.211788|0.215558|0.172520|0.302567|0.500000|
|6.930132|7.573732|12.343388|0.211595|17.670624|8.871094|5.638727|4.123436|3.256501|3.671950|2.301633|15.766065|2.767952|2.010372|2.038775|1.864277|2.223890|0.044732|1.568825|1.397625|2.362117|1.356290|1.507676|1.780874|1.646908|1.592278|1.461593|1.398818|1.294147|1.246361|1.284467|1.393020|1.951393|0.038091|1.547683|2.764711|2.064079|1.144361|2.176095|0.157432|0.146753|0.239132|0.212694|0.148567|0.500000|
|4.950535|6.628960|12.391907|0.183045|17.624305|8.760168|7.431516|4.682094|3.858961|4.107876|2.585507|18.324005|3.020625|2.128768|2.126503|1.896937|2.272985|0.046295|1.599148|1.427752|2.395022|1.377948|1.526099|1.944344|1.793363|1.753568|1.598362|1.538730|1.411317|1.343883|1.376825|1.501703|2.084542|0.040305|1.655904|2.918502|2.215947|1.236071|2.373462|0.118194|0.114355|0.143705|0.206202|0.144677|0.302513|0.500000|
|3.806928|4.438081|9.153853|0.185099|8.716964|17.591898|6.414627|4.812577|4.020900|4.397807|2.761249|19.424319|3.219628|2.279553|2.389113|2.108094|2.513067|0.050872|1.809263|1.595109|2.630859|1.489413|1.651135|2.045804|1.935695|1.892513|1.744021|1.671497|1.540499|1.476973|1.519120|1.652680|2.296041|0.044491|1.810088|3.184177|2.432600|1.347677|2.579607|0.103440|0.087719|0.109226|0.115919|0.107934|0.172542|0.207984|0.500000|
|4.577527|4.753042|9.266166|0.218380|8.793966|17.555559|5.194930|4.242067|3.366419|3.889442|2.429503|16.476894|2.926374|2.142557|2.272133|2.068669|2.451736|0.048906|1.767459|1.554636|2.590432|1.464631|1.631380|1.861841|1.757274|1.695369|1.570728|1.496017|1.390878|1.349633|1.397311|1.511137|2.122645|0.041582|1.673099|2.991634|2.234146|1.230184|2.329951|0.128474|0.101159|0.139288|0.118319|0.110784|0.212169|0.172101|0.299988|0.500000|
|3.826381|4.153151|7.530188|0.148531|8.953223|17.591628|4.624540|3.577088|3.040932|3.465049|2.230406|15.748771|2.672514|1.913352|1.987292|1.802846|2.179486|0.043966|1.573008|1.405864|2.344981|1.326722|1.458451|1.735536|1.647863|1.617115|1.506378|1.456177|1.356164|1.304312|1.334711|1.435762|1.988917|0.038820|1.554463|2.744914|2.169855|1.207092|2.293664|0.100364|0.088862|0.118706|0.113788|0.096781|0.215574|0.211850|0.303159|0.302772|0.500000|
|4.136917|5.633534|12.364324|0.210421|7.606740|6.927003|17.660430|8.866717|7.010729|6.389299|3.762704|26.296994|4.123439|2.832898|2.850114|2.414723|2.827353|0.058000|1.975875|1.727716|2.848946|1.641339|1.842497|2.536224|2.312683|2.240248|1.997661|1.890872|1.703497|1.615648|1.671014|1.858768|2.596714|0.049592|2.098372|3.676092|2.621150|1.450923|2.815870|0.110662|0.096832|0.108139|0.145288|0.148336|0.149067|0.214530|0.238418|0.156874|0.146933|0.500000|
|4.697122|7.439114|12.429042|0.183108|6.620278|4.937634|17.617265|8.755028|6.981842|6.332300|3.728985|25.756889|4.117953|2.828327|2.705307|2.320329|2.722814|0.056115|1.861442|1.641902|2.746737|1.606709|1.807577|2.553385|2.256069|2.171601|1.912135|1.807954|1.621346|1.533295|1.586037|1.770870|2.482417|0.047361|2.026138|3.568183|2.486481|1.379849|2.681661|0.118474|0.113989|0.116118|0.206838|0.213387|0.144774|0.205589|0.143092|0.117982|0.114095|0.302866|0.500000|
|4.826603|6.443063|9.304129|0.188966|4.479691|3.846828|8.790733|17.534632|8.808085|9.526330|4.718087|27.150854|5.341756|3.961833|3.776058|3.185009|3.513487|0.071281|2.320683|1.980923|3.324225|1.973174|2.307409|3.061606|2.603082|2.378757|2.058710|1.880324|1.681911|1.620129|1.717579|1.945798|2.823967|0.054153|2.377026|4.334041|2.601649|1.416329|2.731506|0.140441|0.118803|0.109898|0.143583|0.237774|0.108907|0.116531|0.110321|0.104679|0.088436|0.173372|0.208181|0.500000|
|4.199997|5.143375|9.263600|0.217020|4.771145|4.613731|8.837107|17.526781|8.832523|9.600607|4.766244|27.839543|5.321380|3.933145|4.148993|3.401510|3.715247|0.074720|2.535796|2.125226|3.489988|2.025879|2.362682|3.022490|2.685311|2.468925|2.166468|1.975971|1.775600|1.718417|1.825799|2.062253|2.988980|0.057410|2.488031|4.509879|2.757893|1.494803|2.877288|0.126585|0.099223|0.102724|0.117509|0.154718|0.110937|0.118871|0.141098|0.129127|0.101841|0.213890|0.172666|0.301575|0.500000|
|3.007084|3.753870|6.285482|0.123344|3.849014|3.757407|7.050880|8.848346|17.659122|12.574542|7.056469|49.337077|6.500062|4.045875|3.927365|3.038256|3.526227|0.074420|2.415127|2.083505|3.370077|1.959890|2.217934|3.730496|3.302159|3.160609|2.681274|2.466951|2.146202|2.011934|2.106312|2.429922|3.414159|0.063487|2.850687|4.886722|3.178930|1.745629|3.452953|0.084151|0.075058|0.076658|0.097011|0.111754|0.088919|0.108469|0.122695|0.096467|0.089077|0.212802|0.174320|0.173416|0.212307|0.500000|
|3.207770|4.172196|6.297304|0.117350|3.695573|3.312726|7.041450|8.823667|17.562730|12.356780|6.898119|46.007102|6.523679|4.063678|3.597982|2.873869|3.346015|0.070898|2.224224|1.944943|3.215928|1.908971|2.167580|3.800940|3.152607|2.980512|2.487193|2.291302|1.989042|1.860687|1.945990|2.246596|3.174153|0.059151|2.685909|4.660131|2.948752|1.625960|3.213547|0.087674|0.082363|0.079416|0.110111|0.133206|0.087909|0.106915|0.101090|0.084972|0.079833|0.173629|0.211753|0.210463|0.173289|0.304292|0.500000|
|3.006983|3.528675|5.133921|0.107158|2.976385|2.806332|4.715304|7.391656|9.170595|26.038401|9.466176|38.716478|10.514794|7.875281|6.434395|4.626029|4.867653|0.102092|3.036351|2.521186|4.155760|2.521224|3.036133|4.907860|3.817686|3.260899|2.680701|2.341624|2.044718|1.975736|2.145601|2.525244|3.787725|0.071215|3.387029|6.261443|3.097090|1.660653|3.229632|0.088259|0.077986|0.073347|0.087330|0.114881|0.074004|0.080153|0.083663|0.077108|0.067610|0.117100|0.121467|0.216413|0.190345|0.182127|0.203063|0.500000|
|2.008633|2.185868|3.079667|0.064681|1.951119|1.906342|2.564311|3.198984|3.649673|6.868381|5.782930|28.788889|12.736255|17.695825|8.874232|7.244450|8.878892|0.221388|4.516597|3.772967|6.255866|4.164619|5.293926|7.823066|5.818407|4.147591|3.356795|2.715491|2.374704|2.385777|2.745908|3.373327|5.679936|0.107543|5.868294|13.265814|3.651679|1.889339|3.624099|0.058910|0.053840|0.050833|0.056251|0.067401|0.050344|0.052964|0.056097|0.053165|0.047967|0.067985|0.068487|0.091524|0.089597|0.092494|0.094347|0.154957|0.500000|
|2.446511|2.704569|3.783980|0.079810|2.307393|2.211843|3.194813|4.260554|4.781339|9.805353|6.867707|30.672713|12.272789|17.514213|8.806480|6.602712|6.677879|0.142759|3.720654|3.046397|5.110231|3.259293|4.159260|5.888755|4.348441|3.434751|2.813971|2.380710|2.090650|2.063917|2.300781|2.741358|4.325658|0.082297|4.072368|8.187711|3.214349|1.694515|3.260472|0.072402|0.065268|0.060591|0.068221|0.085910|0.059185|0.062129|0.064821|0.061747|0.054717|0.081942|0.084530|0.127552|0.117602|0.112565|0.120621|0.270638|0.306908|0.500000|
|2.500847|2.723624|4.071253|0.089765|2.509329|2.530420|3.406443|4.603818|4.882408|9.415492|5.998182|29.055907|8.808595|8.777742|17.599859|8.924836|7.642661|0.150249|4.767062|3.519690|5.527662|3.258545|4.141550|4.491666|4.011916|3.298428|2.838603|2.409938|2.152863|2.157197|2.420364|2.840010|4.481401|0.086674|4.013501|7.954809|3.371387|1.760084|3.357595|0.075745|0.064436|0.063150|0.067473|0.082846|0.063453|0.065937|0.075799|0.072282|0.061788|0.091305|0.084598|0.124522|0.146685|0.125678|0.110602|0.209657|0.174607|0.218029|0.500000|
|2.054556|2.230640|3.310028|0.071215|2.123318|2.162359|2.769584|3.472650|3.928849|7.261892|5.792467|30.041959|9.839869|8.841598|17.602603|8.801226|9.883666|0.222015|6.280225|4.519245|6.595640|3.838663|4.691426|5.532106|5.500291|4.222468|3.624399|2.920288|2.587564|2.639931|3.077197|3.755703|6.327133|0.120672|6.009623|12.309581|4.023041|2.053599|3.921483|0.060923|0.053593|0.052807|0.056805|0.066810|0.053977|0.056873|0.065150|0.060985|0.054022|0.076364|0.070916|0.092591|0.104852|0.107122|0.094018|0.146390|0.202935|0.174185|0.305126|0.500000|
|2.143110|2.238141|3.138727|0.068269|1.976853|1.952905|2.484937|3.098849|3.162854|5.484500|3.868586|20.698847|6.388261|7.284504|8.795472|17.607086|12.360956|0.202482|5.716157|4.215364|7.324558|4.804221|7.699244|3.879799|3.454560|2.793673|2.468491|2.096147|1.913385|1.962213|2.232392|2.567238|4.194653|0.085101|3.745480|8.337622|3.103399|1.604107|3.000920|0.064981|0.057258|0.054144|0.056257|0.068398|0.051735|0.052249|0.056531|0.056061|0.048891|0.065340|0.064458|0.090600|0.091923|0.080367|0.079237|0.129708|0.204974|0.203899|0.199414|0.174400|0.500000|
|2.119919|2.195297|3.171485|0.070267|2.024949|2.057605|2.487860|3.065360|3.072512|5.149645|3.579830|19.852502|5.551461|5.526097|8.746963|17.636315|12.398161|0.184221|7.640585|4.810733|7.728255|4.466714|6.392562|3.388181|3.232891|2.692387|2.449394|2.093864|1.935838|2.005732|2.286644|2.587268|4.196546|0.086435|3.583890|7.703580|3.189232|1.638557|3.043319|0.064825|0.055670|0.054334|0.054940|0.065536|0.052774|0.052965|0.060027|0.059881|0.051445|0.066890|0.063135|0.086146|0.095240|0.080952|0.074976|0.114979|0.143615|0.143289|0.225763|0.197929|0.303554|0.500000|
|1.706045|1.753489|2.529770|0.055249|1.673160|1.722684|1.968029|2.301884|2.352456|3.766478|2.775221|16.597308|4.294241|3.816831|5.071011|7.102924|12.389593|0.181957|17.621099|8.859964|12.688773|5.881975|7.004528|2.889286|2.983944|2.547981|2.442674|2.091048|1.990480|2.135527|2.487047|2.717026|4.482010|0.098403|3.557813|7.695545|3.430657|1.723631|3.128417|0.051288|0.045133|0.044601|0.044792|0.051375|0.043933|0.044220|0.050266|0.049895|0.043979|0.054026|0.050735|0.063607|0.069914|0.064053|0.059016|0.080050|0.108178|0.095580|0.125346|0.144854|0.154528|0.233327|0.500000|
|1.723669|1.809381|2.652796|0.057462|1.756655|1.818406|2.117791|2.495620|2.649628|4.337852|3.327074|19.894787|5.235837|4.477967|6.286885|7.071334|12.334534|0.227507|17.627147|8.786011|10.161576|5.023186|5.630240|3.535789|3.856513|3.227099|3.098225|2.567986|2.415964|2.607917|3.123093|3.521661|6.054468|0.132110|4.835124|10.416876|4.081558|2.023215|3.709430|0.051289|0.045303|0.045078|0.046440|0.053050|0.045530|0.046810|0.053955|0.052048|0.046324|0.058912|0.054565|0.067424|0.075659|0.073524|0.065837|0.089179|0.124566|0.104561|0.146789|0.215655|0.142437|0.198224|0.299546|0.500000|
|1.421665|1.469489|2.116214|0.045435|1.429561|1.475270|1.654622|1.879727|1.967344|3.079681|2.367265|14.962433|3.651739|2.994206|3.553514|4.129050|7.610111|0.144953|8.916483|17.639124|16.898726|5.892431|5.015882|2.647874|2.923995|2.577994|2.615787|2.242463|2.205882|2.475614|2.973927|3.091071|5.138465|0.123195|3.678506|7.622075|4.015853|1.953751|3.452851|0.041985|0.037831|0.037552|0.038190|0.042722|0.037595|0.038302|0.043182|0.042192|0.038230|0.045991|0.043332|0.051436|0.055773|0.054567|0.050443|0.063618|0.087820|0.073976|0.087555|0.108816|0.098366|0.116322|0.216105|0.209367|0.500000|
|1.450292|1.518355|2.178587|0.046355|1.460743|1.491385|1.730806|1.986087|2.132168|3.417431|2.721204|17.060391|4.381237|3.579723|4.078727|4.576581|9.362525|0.209298|8.846374|17.544153|16.555047|7.349425|5.872162|3.309875|3.783529|3.202055|3.225826|2.648342|2.560305|2.893982|3.639525|3.961688|7.273535|0.187453|5.242630|11.758286|4.536062|2.178585|3.899186|0.042573|0.038712|0.038062|0.039589|0.044553|0.038233|0.039434|0.043831|0.042231|0.038536|0.047927|0.045696|0.054479|0.058096|0.058824|0.055029|0.070433|0.109969|0.085288|0.095075|0.128030|0.108860|0.117261|0.173644|0.213969|0.300470|0.500000|
|1.420214|1.457534|2.025525|0.043108|1.346920|1.347068|1.571574|1.797429|1.865374|2.949563|2.251628|13.857823|3.593776|3.112642|3.270581|4.118552|7.612466|0.144010|5.017102|5.893660|16.889589|17.643562|8.911053|2.656269|2.682521|2.294975|2.206118|1.902363|1.824142|1.966197|2.284273|2.463086|4.060453|0.091144|3.205731|7.079340|3.189636|1.605380|2.886285|0.041910|0.038592|0.037016|0.037940|0.043144|0.035837|0.036211|0.038757|0.038369|0.034846|0.042489|0.041904|0.051123|0.051889|0.049811|0.049051|0.063608|0.099254|0.081025|0.078898|0.088807|0.115913|0.105735|0.131728|0.110067|0.132155|0.148714|0.500000|
|1.449375|1.510445|2.118068|0.044835|1.406330|1.408137|1.672519|1.926798|2.052781|3.309330|2.614546|16.057510|4.320905|3.699151|3.816133|4.567056|9.359793|0.207466|5.869855|7.340845|16.527421|17.522052|8.837028|3.319352|3.470595|2.873764|2.757042|2.300994|2.185635|2.380413|2.857561|3.167264|5.544952|0.127989|4.454865|10.613371|3.771955|1.869852|3.382866|0.042526|0.039193|0.037726|0.039422|0.044837|0.037099|0.038029|0.040898|0.039812|0.036355|0.045462|0.044679|0.054257|0.055375|0.055120|0.053936|0.070423|0.123186|0.091544|0.088152|0.107628|0.122049|0.110407|0.135043|0.131810|0.148541|0.221222|0.300800|0.500000|
|1.720602|1.785982|2.473338|0.052777|1.603946|1.584940|1.945024|2.304824|2.406370|3.982585|3.016698|17.416055|5.064742|4.929671|4.987566|7.014357|12.350947|0.224064|5.631806|5.025402|10.163092|8.799935|17.617851|3.559232|3.332305|2.702195|2.455456|2.075206|1.923853|2.014523|2.329468|2.642475|4.429786|0.093680|3.861498|9.111919|3.197808|1.631985|3.010952|0.051133|0.046677|0.044112|0.045967|0.053892|0.042381|0.042995|0.045709|0.045089|0.040440|0.051791|0.051680|0.066687|0.066396|0.062618|0.062714|0.089152|0.168983|0.129395|0.113286|0.123439|0.228487|0.154835|0.142927|0.126715|0.110098|0.132030|0.209433|0.214500|0.500000|
|1.705973|1.742119|2.433020|0.052631|1.589385|1.592114|1.880307|2.207862|2.243012|3.618369|2.657837|15.625832|4.237018|3.976452|4.571568|7.080284|12.382233|0.180622|6.983320|5.860452|12.626867|8.828721|17.611817|2.897065|2.814269|2.363477|2.207102|1.896954|1.788019|1.889682|2.173380|2.399042|3.943846|0.085112|3.263296|7.323847|3.042078|1.549016|2.826627|0.051250|0.045990|0.044067|0.044572|0.051888|0.042169|0.042183|0.045776|0.045859|0.040669|0.050414|0.049311|0.063299|0.065126|0.059140|0.057641|0.080124|0.121707|0.105434|0.110037|0.115915|0.206605|0.188555|0.208357|0.142737|0.131345|0.134788|0.215414|0.173235|0.299621|0.500000|
|1.866168|2.109251|3.004611|0.060547|1.954276|1.894188|2.620293|3.083545|3.952993|6.766059|7.457088|51.049793|12.499389|5.761396|4.245217|3.368018|4.418476|0.104839|2.804864|2.573645|4.204272|2.591966|2.829617|17.702920|8.993078|7.379028|4.766709|3.864091|3.070319|2.835957|3.094936|3.995730|5.802322|0.099301|5.585406|8.635331|4.214883|2.263117|4.603218|0.052748|0.050011|0.047822|0.056285|0.064324|0.049721|0.055025|0.056691|0.051052|0.048274|0.071307|0.073212|0.084085|0.081107|0.105177|0.111881|0.127537|0.158355|0.137995|0.105713|0.120700|0.090897|0.080361|0.069156|0.082406|0.064183|0.077994|0.064821|0.078671|0.083879|0.069683|0.500000|
|1.812475|2.001854|2.817320|0.057778|1.821545|1.772074|2.383646|2.849766|3.422050|6.060781|5.880977|33.630863|12.586860|7.577080|5.072696|4.187688|5.711774|0.143183|3.381976|3.101467|5.131535|3.309102|3.674716|17.626128|8.964446|5.885771|4.281165|3.359574|2.810886|2.739689|3.123594|4.022823|6.509871|0.114717|7.000757|12.374406|4.095847|2.139534|4.207982|0.051976|0.048840|0.046297|0.052754|0.061249|0.046882|0.050478|0.052432|0.048553|0.045117|0.064086|0.065489|0.079859|0.077046|0.089112|0.093385|0.124406|0.261191|0.168819|0.116282|0.139637|0.114924|0.094783|0.081426|0.096200|0.074660|0.095035|0.081347|0.103224|0.112927|0.086767|0.304565|0.500000|
|1.637178|1.835111|2.671855|0.053876|1.799122|1.789578|2.307098|2.587486|3.234727|5.038292|5.012309|44.866158|7.087396|3.843923|3.376368|2.767012|3.782746|0.088833|2.589783|2.457281|3.910480|2.307647|2.406440|7.085152|9.099238|17.741660|8.854428|7.039933|4.716542|3.969302|4.149681|5.646934|6.879122|0.111042|5.630596|7.604898|5.587616|3.045876|6.635074|0.046065|0.043548|0.042775|0.049470|0.054367|0.045672|0.050976|0.054223|0.048003|0.046277|0.065284|0.063960|0.068089|0.069738|0.093464|0.089740|0.091716|0.105088|0.092246|0.086363|0.103868|0.071991|0.068866|0.063682|0.078362|0.063086|0.075951|0.057651|0.070184|0.068300|0.059978|0.226524|0.150099|0.500000|
|1.390216|1.535525|2.241264|0.045218|1.555791|1.572810|1.884983|2.027578|2.403403|3.516692|3.121366|26.895367|4.273940|2.611618|2.468460|2.140976|2.994108|0.068251|2.156986|2.124563|3.387362|1.938221|1.952244|3.716871|4.640459|6.912446|8.744427|17.747755|8.983649|5.624374|4.853906|5.582894|5.699824|0.097671|3.888312|5.524713|7.788249|4.647934|12.194949|0.038945|0.037007|0.036900|0.041802|0.044571|0.039807|0.044230|0.047556|0.042172|0.041433|0.054288|0.052206|0.053128|0.055416|0.071024|0.066512|0.065308|0.072110|0.064863|0.064689|0.076086|0.055623|0.055159|0.053901|0.065154|0.056374|0.065570|0.049116|0.058493|0.054278|0.049534|0.109354|0.090116|0.209764|0.500000|
|1.237784|1.320525|1.913301|0.039737|1.320298|1.355013|1.546528|1.701371|1.895525|2.886121|2.413344|17.279301|3.617392|2.516751|2.586520|2.445270|3.803612|0.087326|2.987625|3.322081|5.046501|2.706367|2.493653|3.006001|3.920084|4.150590|5.557278|4.853926|5.597124|8.946259|17.745738|8.738457|9.642112|0.217380|4.714119|7.103675|12.324775|4.656484|7.763267|0.035446|0.033016|0.032912|0.035259|0.038248|0.034328|0.036480|0.040334|0.037472|0.035630|0.043910|0.041658|0.045495|0.048421|0.054398|0.050362|0.056368|0.073237|0.061187|0.065006|0.082452|0.061640|0.063743|0.072005|0.089526|0.091124|0.111254|0.066948|0.083867|0.065707|0.062219|0.076862|0.080216|0.095718|0.105875|0.500000|
|1.058557|1.134803|1.636192|0.033387|1.156091|1.181477|1.318736|1.394912|1.551835|2.241636|1.846107|14.230600|2.597902|1.749520|1.730596|1.612970|2.340907|0.051839|1.762712|1.844654|2.998095|1.660224|1.590999|2.134829|2.523761|2.931589|3.696454|4.570750|6.537614|6.551165|4.572826|3.710635|4.036175|0.079032|2.529935|3.929566|16.547050|17.656471|16.544962|0.029792|0.028375|0.028437|0.030901|0.032519|0.030169|0.032504|0.035073|0.032168|0.031618|0.037781|0.036235|0.037160|0.038864|0.045034|0.042485|0.043329|0.049560|0.044467|0.045474|0.052557|0.042152|0.042674|0.044863|0.051883|0.050839|0.056694|0.042993|0.049800|0.043363|0.040998|0.059244|0.056375|0.077618|0.113909|0.114380|0.500000|
|1.090364|1.169295|1.702248|0.034819|1.209671|1.248996|1.372405|1.445822|1.605197|2.301926|1.882236|14.590689|2.611474|1.758165|1.771298|1.640287|2.360699|0.051884|1.805434|1.868653|2.994635|1.637050|1.583238|2.097215|2.482766|2.878676|3.622863|4.476222|6.391738|6.408805|4.483353|3.638157|3.969554|0.077728|2.490908|3.876474|16.552984|17.682936|16.567080|0.030718|0.029071|0.029395|0.031794|0.033334|0.031467|0.033966|0.037285|0.034011|0.033487|0.039679|0.037474|0.038175|0.040557|0.047151|0.043574|0.044175|0.049123|0.044610|0.046995|0.054283|0.042483|0.043814|0.046151|0.053906|0.052108|0.056927|0.042169|0.048533|0.042789|0.041069|0.057818|0.054601|0.076258|0.111965|0.112572|0.296794|0.500000|
1975.213401
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