Version2.1
2021-01-10T23:02:30Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
31-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)C3CCC(CC3)CNS(=O)(=O)c4ccccc4 C63280833
RHF
6-31G(d)
(6D,7F)
C[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)C3CCC(CC3)CNS(=O)(=O)c4ccccc4
C01[X(C25H32N3O3S1)]
186
C1
548
C[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)C1CCC(CC1)CNS(=O)(=O)c1ccccc1
C[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)C1CCC(CC1)CNS(=O)(=O)c1ccccc1
C[C@@H](CC1=C2C=CC=CC2=[NH+]C1)NC(=O)C3CCC(CC3)CN[S](=O)(=O)c4ccccc4
InChIKey=HDFVWDLGIOSZPV-HDYDNRTBSA-O
InChI=1S/C25H31N3O3S/c1-18(15-21-17-26-24-10-6-5-9-23(21)24)28-25(29)20-13-11-19(12-14-20)16-27-32(30,31)22-7-3-2-4-8-22/h2-10,18-20,27H,11-17H2,1H3,(H,28,29)/p+1/t18-,19?,20?/m0/s1
InChI=1/C25H31N3O3S/c1-18(15-21-17-26-24-10-6-5-9-23(21)24)28-25(29)20-13-11-19(12-14-20)16-27-32(30,31)22-7-3-2-4-8-22/h2-10,18-20,27H,11-17H2,1H3,(H,28,29)/p+1/t18-,19?,20?/m0/s1/fC25H32N3O3S/h26,28H/q+1
C[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)C3CCC(CC3)CNS(=O)(=O)c4ccccc4
C01[X(C25H32N3O3S1)]
186
C01
548
C[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)C1CCC(CC1)CNS(=O)(=O)c1ccccc1
C[C@@H](CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)NC(=O)[C@@H]1CC[C@H](CC1)CNS(=O)(=O)[C]1[CH][CH][CH][CH][CH]1
C[C@@H](CC1=C2C=CC=C[C]2NC1)NC(=O)[C@@H]3CC[C@H](CC3)CN[S](=O)(=O)[C]4[CH][CH][CH][CH][CH]4
InChIKey=SUNAMBPOZYSQPC-UFYCRDLUSA-N
InChI=1S/C25H32N3O3S/c1-18(15-21-17-26-24-10-6-5-9-23(21)24)28-25(29)20-13-11-19(12-14-20)16-27-32(30,31)22-7-3-2-4-8-22/h2-10,18-20,26-27H,11-17H2,1H3,(H,28,29)/t18-,19-,20-/m0/s1
InChI=1/C25H32N3O3S/c1-18(15-21-17-26-24-10-6-5-9-23(21)24)28-25(29)20-13-11-19(12-14-20)16-27-32(30,31)22-7-3-2-4-8-22/h2-10,18-20,26-27H,11-17H2,1H3,(H,28,29)/t18-,19-,20-/m0/s1/f/h28H
3287.8434835850
-1750.5526898
1-A
27443.5722
121
427
548
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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8.13287
20.9453 -1.1072 2.4645
21.1188
|XX|YY|ZZ|XY|XZ|YZ|
-8.9155 -156.5124 -188.3655 29.2375 -31.5495 9.5837
|XX|YY|ZZ|XY|XZ|YZ|
109.0156 -38.5812 -70.4344 29.2375 -31.5495 9.5837
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
520.5194 14.4512 -6.8704 174.9163 54.6890 245.5991 98.2765 15.6649 8.0694 -8.2998
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-22097.7367 -2700.5593 -1378.1317 1332.2349 -241.0247 316.3908 81.1300 -23.1749 5.7122 -4840.2712 -5386.2676 -702.2365 527.5516 -28.7898 77.9858
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
8.3331 12.2718 12.7654 21.1370 27.2244 34.5975 43.7736 60.8759 65.8242 73.4178 91.2925 107.0756 143.2747 156.2909 171.9934 192.9874 208.8907 222.8075 234.2553 242.6642 245.8837 252.5895 259.1030 272.8823 300.1554 305.6747 333.6669 343.5544 369.6343 373.6970 413.3284 432.7291 444.1130 452.0413 457.3225 477.0667 487.6684 492.4338 494.7012 510.3077 513.0005 530.8225 548.1532 552.7714 579.8364 583.6177 586.0846 597.4605 631.6075 633.1257 654.6142 673.8716 763.1838 763.6746 789.8505 793.4964 827.0632 834.2595 835.2629 844.5153 852.7286 854.3077 868.2029 895.3198 910.7728 940.8645 950.4825 955.9407 963.3515 969.3221 991.4718 1014.8626 1035.7530 1042.7515 1045.3996 1058.7068 1067.6811 1076.2980 1080.5972 1087.7898 1089.4663 1115.4666 1116.9748 1124.7965 1125.0001 1140.0900 1141.6390 1154.7808 1155.3949 1165.2276 1175.6608 1183.4325 1187.1919 1200.3935 1204.0900 1219.3349 1225.9741 1240.5152 1254.4343 1263.1695 1264.7271 1268.9203 1287.4730 1300.2933 1303.1126 1317.1540 1331.3827 1334.0523 1345.5509 1354.7940 1367.1964 1388.6435 1409.7000 1413.8126 1417.5124 1433.0600 1441.7805 1460.5413 1465.0565 1470.0782 1482.3096 1487.3190 1500.7221 1507.0068 1510.5433 1526.0061 1533.5382 1536.1119 1552.4904 1564.2808 1566.7317 1571.3833 1574.3827 1579.3167 1598.6839 1608.9213 1616.4430 1623.3291 1629.1690 1639.2808 1639.9725 1640.6537 1644.4118 1645.5076 1651.8832 1655.2146 1657.5447 1699.1026 1740.2240 1766.3158 1783.8329 1794.9160 1847.8126 1915.6134 3168.8519 3184.9626 3189.3138 3194.4461 3206.7756 3210.8624 3212.6098 3220.0278 3230.5641 3234.1507 3236.0240 3245.3764 3260.2039 3263.9265 3277.6969 3290.0672 3290.1421 3298.9286 3300.5940 3324.5873 3370.8623 3383.3556 3388.4390 3394.2536 3397.4688 3407.1168 3408.7193 3414.8546 3416.8109 3833.8389 3874.8452 3880.0382
5.3585 5.3094 5.6936 5.5855 5.3588 3.5279 4.4932 4.0602 4.6835 4.2233 5.2148 5.0433 4.5657 4.0332 5.0941 4.6029 5.8560 3.0668 3.6772 2.4025 2.5856 2.0908 2.5079 1.6532 3.1108 2.6586 4.0350 8.4556 2.7535 3.8048 3.1479 4.5551 2.2077 2.9240 2.7428 2.4942 2.0463 2.9761 2.4187 2.8059 1.4397 1.3385 2.7064 2.1570 4.8206 2.5298 2.7593 3.1884 5.3597 4.3481 7.5065 6.4333 3.8623 2.2937 6.6392 4.9594 3.5021 3.8857 4.6396 3.1635 1.5063 1.4595 1.5614 2.8169 2.7908 2.5439 1.5155 4.6606 1.2427 1.7828 1.4290 2.2356 2.2291 2.0986 1.8606 2.5936 1.3704 2.2005 2.3133 2.6367 5.6015 1.3649 1.3043 2.6270 2.1110 1.3387 2.9644 1.3168 1.3887 2.4496 2.9721 1.7799 2.3612 3.3751 2.6709 2.1947 2.1546 2.3676 2.2751 1.7862 1.6299 6.2549 1.6888 1.3843 1.1887 1.1628 1.6572 1.6974 1.6075 1.2953 1.4188 1.2576 1.2326 1.8500 1.3249 1.3003 1.3145 1.2181 2.3672 2.0274 1.3147 1.3580 1.7433 1.5486 1.4544 1.3996 2.2030 1.3518 1.4306 2.0835 1.5599 1.3660 1.5542 1.5142 1.7001 1.7903 1.4984 1.4472 1.0871 1.0915 1.0995 1.1095 1.1007 1.0985 1.5785 1.1035 2.0231 1.9219 5.4709 4.3151 5.2415 5.0323 5.9995 8.0135 1.0837 1.0683 1.0735 1.0786 1.0711 1.0670 1.0396 1.0717 1.0624 1.0672 1.0946 1.0981 1.1013 1.0908 1.1043 1.0956 1.0980 1.1039 1.0979 1.0950 1.0881 1.0917 1.0903 1.0956 1.0904 1.0959 1.0978 1.0949 1.0994 1.0773 1.0793 1.0817
0.0002 0.0005 0.0005 0.0015 0.0023 0.0025 0.0051 0.0089 0.0120 0.0134 0.0256 0.0341 0.0552 0.0580 0.0888 0.1010 0.1506 0.0897 0.1189 0.0834 0.0921 0.0786 0.0992 0.0725 0.1651 0.1464 0.2647 0.5880 0.2217 0.3131 0.3169 0.5026 0.2566 0.3520 0.3380 0.3345 0.2867 0.4252 0.3487 0.4305 0.2232 0.2222 0.4791 0.3883 0.9549 0.5077 0.5584 0.6706 1.2597 1.0269 1.8952 1.7212 1.3254 0.7882 2.4404 1.8398 1.4114 1.5934 1.9071 1.3293 0.6453 0.6276 0.6934 1.3304 1.3640 1.3268 0.8067 2.5093 0.6795 0.9870 0.8277 1.3566 1.4090 1.3444 1.1980 1.7128 0.9204 1.5019 1.5915 1.8383 3.9172 1.0006 0.9588 1.9582 1.5741 1.0252 2.2764 1.0346 1.0922 1.9596 2.4203 1.4687 1.9607 2.8654 2.2816 1.9225 1.9080 2.1466 2.1093 1.6792 1.5360 5.9339 1.6493 1.3790 1.1893 1.1886 1.7307 1.7798 1.7148 1.4008 1.5625 1.4288 1.4432 2.1787 1.5685 1.5734 1.6100 1.5310 2.9936 2.5815 1.7020 1.7699 2.3133 2.0722 1.9553 1.9202 3.0525 1.8794 2.0315 3.0038 2.2560 1.9873 2.2697 2.2253 2.5601 2.7305 2.3067 2.2469 1.6999 1.7282 1.7422 1.7595 1.7536 1.7524 2.5378 1.7813 3.2748 3.2691 9.7616 7.9319 9.8268 9.5522 12.0693 17.3255 6.4117 6.3847 6.4334 6.4851 6.4895 6.4814 6.3217 6.5472 6.5326 6.5767 6.7535 6.8141 6.8965 6.8466 6.9898 6.9870 7.0027 7.0785 7.0470 7.1309 7.2848 7.3631 7.3757 7.4369 7.4158 7.4954 7.5154 7.5225 7.5623 9.3294 9.5475 9.5950
3.1744 0.1454 4.3407 1.0813 0.8510 0.3267 0.4310 1.1443 1.4454 1.7009 0.1151 7.1678 4.1848 0.0380 2.4934 3.3394 1.9980 6.3389 25.8885 7.3983 1.9754 2.8318 5.7506 2.2143 12.4494 1.3494 1.1562 6.8279 16.7278 4.9483 19.0891 0.2887 0.3913 0.3996 1.2994 22.9435 50.8848 21.4988 34.2804 65.8990 15.3771 75.0301 1.9463 38.5781 10.3734 8.9178 15.1538 4.4977 56.8870 7.5190 239.4680 1.2902 1.3999 39.5450 42.1891 23.4518 31.9379 6.2787 10.2789 17.4337 50.8113 86.1269 4.0062 100.8761 74.1177 29.1020 9.9520 9.5479 0.1905 3.2699 10.7177 2.6134 14.7850 10.7150 9.8293 15.2097 0.2153 1.4810 1.4051 2.6478 2.7017 0.0704 0.0215 1.9398 1.8419 0.4022 1.9514 4.0950 2.0278 32.1725 93.2724 0.1501 9.2948 23.4727 119.9125 26.9721 11.8583 26.9132 15.3627 5.8049 47.0511 204.0758 42.1448 6.7963 1.8622 5.3530 63.9659 54.0041 8.3167 10.9864 40.8688 26.9821 8.1101 50.2267 9.4241 0.5391 7.8325 3.0257 114.7082 43.1810 5.9200 18.1845 45.9101 25.9751 6.8562 1.3109 64.1380 45.5474 1.9402 59.7404 6.9068 10.6228 7.6869 20.1041 18.9799 23.0154 95.7583 81.1572 3.8382 24.1642 2.9406 12.5926 18.2184 22.1722 142.9085 1.9597 7.2560 384.7686 2.3618 107.1759 0.4456 5.5360 486.2749 257.5505 11.0213 12.1316 73.5960 21.8665 36.9202 21.3545 18.0610 19.3880 7.2904 8.9649 58.6956 21.1398 50.3739 0.3989 1.6823 30.8928 19.2131 26.7619 14.5711 2.7716 0.3080 11.6586 2.1774 17.8135 0.3852 5.1187 1.2716 2.4029 2.1919 44.9432 53.3595 176.7823
0.9619 1.6007 2.5429 2.9675 2.0420 1.4922 6.4377 1.9159 1.4160 3.5670 5.5349 1.8778 1.7453 1.5904 2.1918 0.9229 0.3272 0.7387 0.1868 0.7894 0.5323 0.6153 0.9531 1.2181 0.9033 1.5688 0.6560 6.2120 1.2420 2.8916 0.6620 1.9136 1.2840 0.1976 3.5374 1.6358 1.5860 1.1049 1.2236 2.4859 0.4853 0.8349 0.7991 0.9310 8.3598 5.0826 0.6667 0.3339 0.9779 6.6458 1.9499 5.3658 1.4729 0.1945 7.1377 9.8865 14.4354 3.4063 2.9363 8.8424 2.8449 6.2900 2.0316 7.8068 7.1360 12.0482 1.3258 3.2677 1.5109 4.2219 0.3734 1.2855 3.8894 5.7504 10.1696 13.6913 1.9781 2.4469 1.4098 8.9536 27.3697 0.1923 3.3572 5.8339 26.8575 0.0917 3.7762 3.9414 3.1430 3.2829 2.1921 0.2209 0.8563 0.7332 7.7452 21.6558 5.5962 17.9085 15.5256 7.5566 7.0199 10.4463 7.5555 21.2538 3.5442 7.6813 2.8845 14.4983 1.0399 1.0661 2.6073 2.9742 37.3958 62.3935 7.3690 17.8442 0.9483 12.9470 1.8838 1.2816 5.8085 2.3210 1.1147 20.2787 4.2596 3.0087 145.8621 18.2768 2.2072 2.0203 4.6197 2.6635 1.4028 91.9036 30.0732 0.4891 3.9747 47.6523 17.4199 21.0951 2.3251 8.3616 26.3161 4.4710 53.1799 8.2505 1.0439 2.2070 59.4438 8.1772 6.9977 34.9844 62.6134 3.5035 59.9396 26.5009 41.8957 50.5435 27.7882 120.2617 93.5878 41.0504 40.0427 240.2539 127.7281 26.5851 32.1479 62.3565 18.2783 39.1595 91.4988 84.3385 20.8537 167.9817 49.1077 106.7034 61.1271 129.5777 71.7046 106.3605 100.7365 92.5138 222.2973 38.1579 46.2966 86.6193
0.7492 0.7491 0.7488 0.7275 0.7437 0.7484 0.7457 0.7073 0.7249 0.7311 0.6329 0.7431 0.5601 0.7498 0.7459 0.4817 0.7360 0.7497 0.7283 0.2656 0.7233 0.5294 0.2396 0.4945 0.7499 0.1887 0.6707 0.2939 0.4724 0.3372 0.5597 0.2327 0.6941 0.6013 0.1090 0.6350 0.5161 0.2047 0.7402 0.3694 0.4648 0.4626 0.7233 0.7219 0.2384 0.7449 0.3201 0.0547 0.6077 0.6625 0.3669 0.7499 0.6861 0.6884 0.0883 0.1098 0.1184 0.7351 0.5210 0.2376 0.2602 0.7114 0.6489 0.1123 0.4076 0.0888 0.7461 0.7117 0.7445 0.2540 0.5704 0.7431 0.7154 0.6681 0.7301 0.5367 0.0969 0.5217 0.7360 0.5991 0.1089 0.5148 0.6928 0.2328 0.4728 0.2667 0.7284 0.7498 0.7364 0.6926 0.6338 0.4255 0.4093 0.7477 0.5019 0.3355 0.7253 0.1486 0.1291 0.7492 0.5164 0.0768 0.2747 0.1520 0.6414 0.7490 0.5299 0.6288 0.3750 0.2239 0.2276 0.6610 0.6250 0.1837 0.5228 0.3552 0.4606 0.7477 0.7469 0.6523 0.5897 0.5832 0.7486 0.4616 0.4070 0.6667 0.2168 0.7106 0.7499 0.4774 0.4345 0.7450 0.7265 0.2816 0.6058 0.5734 0.5794 0.1992 0.7492 0.6115 0.7451 0.7051 0.5703 0.6894 0.1515 0.7500 0.3719 0.2271 0.6961 0.2607 0.7464 0.6126 0.4076 0.1326 0.3994 0.3660 0.5802 0.2583 0.3583 0.1081 0.0091 0.1028 0.3794 0.1134 0.2536 0.6217 0.7499 0.7178 0.3688 0.4092 0.3864 0.7398 0.6728 0.4704 0.7403 0.7498 0.6106 0.1934 0.7498 0.1217 0.3630 0.1337 0.1263 0.2246 0.2122 0.3014
0.8567 0.8566 0.8563 0.8422 0.8530 0.8561 0.8543 0.8286 0.8405 0.8447 0.7752 0.8526 0.7180 0.8570 0.8545 0.6502 0.8479 0.8569 0.8428 0.4197 0.8394 0.6923 0.3866 0.6618 0.8571 0.3175 0.8029 0.4543 0.6417 0.5043 0.7177 0.3776 0.8194 0.7510 0.1966 0.7767 0.6809 0.3399 0.8507 0.5395 0.6346 0.6325 0.8394 0.8385 0.3850 0.8538 0.4850 0.1037 0.7560 0.7970 0.5368 0.8571 0.8138 0.8154 0.1623 0.1978 0.2118 0.8473 0.6851 0.3840 0.4129 0.8313 0.7871 0.2019 0.5791 0.1631 0.8546 0.8315 0.8535 0.4051 0.7265 0.8526 0.8341 0.8010 0.8440 0.6985 0.1767 0.6857 0.8479 0.7493 0.1964 0.6797 0.8186 0.3776 0.6420 0.4212 0.8429 0.8570 0.8482 0.8184 0.7759 0.5970 0.5808 0.8556 0.6683 0.5024 0.8408 0.2588 0.2286 0.8566 0.6810 0.1427 0.4310 0.2640 0.7815 0.8565 0.6927 0.7721 0.5455 0.3658 0.3708 0.7959 0.7693 0.3104 0.6866 0.5243 0.6307 0.8557 0.8551 0.7896 0.7419 0.7367 0.8562 0.6317 0.5785 0.8000 0.3563 0.8308 0.8571 0.6463 0.6058 0.8539 0.8416 0.4395 0.7545 0.7289 0.7337 0.3322 0.8566 0.7589 0.8539 0.8271 0.7264 0.8161 0.2631 0.8571 0.5421 0.3702 0.8209 0.4135 0.8548 0.7597 0.5792 0.2342 0.5708 0.5359 0.7343 0.4106 0.5275 0.1951 0.0181 0.1865 0.5501 0.2038 0.4046 0.7668 0.8571 0.8357 0.5389 0.5808 0.5574 0.8504 0.8044 0.6398 0.8508 0.8570 0.7582 0.3241 0.8570 0.2170 0.5326 0.2358 0.2243 0.3669 0.3501 0.4632
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
6 6 1 6 6 6 6 6 6 6 6 7 1 6 7 6 8 6 6 6 6 6 6 6 7 16 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 1 1 1 1 1
12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 31.97207 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 1.00783 1.00783 1.00783 1.00783 1.00783
5563.6123 46656.1814 48947.3931
0.99999 -0.00150 -0.00368 0.00155 0.99988 0.01551 0.00366 -0.01552 0.99987
1
0.01557 0.00186 0.00177
0.32438 0.03868 0.03687
11.99 17.66 18.37 30.41 39.17 49.78 62.98 87.59 94.71 105.63 131.35 154.06 206.14 224.87 247.46 277.67 300.55 320.57 337.04 349.14 353.77 363.42 372.79 392.62 431.86 439.80 480.07 494.30 531.82 537.67 594.69 622.60 638.98 650.39 657.99 686.39 701.65 708.50 711.76 734.22 738.09 763.74 788.67 795.31 834.26 839.70 843.25 859.61 908.74 910.93 941.84 969.55 1098.05 1098.76 1136.42 1141.66 1189.96 1200.31 1201.76 1215.07 1226.89 1229.16 1249.15 1288.17 1310.40 1353.69 1367.53 1375.39 1386.05 1394.64 1426.51 1460.16 1490.22 1500.29 1504.10 1523.24 1536.15 1548.55 1554.74 1565.09 1567.50 1604.91 1607.08 1618.33 1618.62 1640.34 1642.56 1661.47 1662.36 1676.50 1691.51 1702.70 1708.10 1727.10 1732.42 1754.35 1763.90 1784.82 1804.85 1817.42 1819.66 1825.69 1852.39 1870.83 1874.89 1895.09 1915.56 1919.40 1935.95 1949.25 1967.09 1997.95 2028.24 2034.16 2039.48 2061.85 2074.40 2101.39 2107.89 2115.11 2132.71 2139.92 2159.20 2168.25 2173.33 2195.58 2206.42 2210.12 2233.69 2250.65 2254.18 2260.87 2265.19 2272.28 2300.15 2314.88 2325.70 2335.61 2344.01 2358.56 2359.55 2360.53 2365.94 2367.52 2376.69 2381.48 2384.84 2444.63 2503.79 2541.33 2566.54 2582.48 2658.59 2756.14 4559.27 4582.45 4588.71 4596.10 4613.83 4619.71 4622.23 4632.90 4648.06 4653.22 4655.92 4669.37 4690.71 4696.06 4715.87 4733.67 4733.78 4746.42 4748.82 4783.34 4849.92 4867.89 4875.21 4883.57 4888.20 4902.08 4904.39 4913.21 4916.03 5516.04 5575.04 5582.51
0.583686
0.611968
0.612912
0.518524
-1749.969003
-1749.940722
-1749.939777
-1750.034166
3.165823D-04
MUNgauss
RevisionA2.0
retrievium
10-Jan-2021
DUDE C[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)C3CCC(CC3)CNS(=O)(=O)c4ccccc4 C63280833
RHF
6-31G(d)
(6D,10F)
C1
454.216439
|X|Y|Z|
154.958711 48.483896 32.869119
62.738460
28
|36.858105|
|12.469311|36.858105|
|8.879942|17.603680|0.500000|
|7.567430|12.260261|0.245594|36.858105|
|4.925228|7.408806|0.195662|12.711072|36.858105|
|4.097005|5.611131|0.170831|7.408791|14.025749|36.858105|
|3.978470|5.006362|0.164208|5.835464|7.431722|13.227028|36.858105|
|3.143211|3.757486|0.121008|4.153981|5.134763|7.957145|14.192283|36.858105|
|2.691866|3.233253|0.100642|3.595142|4.648956|6.888026|7.873345|13.186184|36.858105|
|2.695932|3.324746|0.100524|3.803828|5.292187|7.667422|6.621882|7.716336|14.060433|36.858105|
|3.209649|4.176978|0.123626|5.107006|8.428757|13.244422|7.661028|6.818926|8.073650|13.447020|36.858105|
|3.131188|4.086622|0.114134|5.078918|8.275164|8.448210|5.297068|4.655609|5.257536|7.720187|14.485751|53.358707|
|2.725368|3.434272|0.095595|4.073377|5.829447|5.923644|4.237902|3.950812|4.641941|6.814918|9.269686|26.031982|0.500000|
|3.826325|5.249518|0.135851|7.227950|12.725711|8.217580|5.085378|4.104280|4.154255|5.200715|8.377934|17.939270|0.244228|36.858105|
|7.859828|13.117254|0.256944|7.601761|5.976734|4.576279|3.927368|3.160595|2.878636|3.055437|3.799031|5.388328|0.095617|5.130743|53.358707|
|5.179908|7.731498|0.203196|5.801571|5.650206|4.593262|3.845266|3.204232|3.028164|3.294177|4.080833|5.907544|0.106648|5.351619|19.145311|36.858105|
|4.528711|6.867233|0.207030|5.787216|6.596600|5.704206|4.586514|3.818081|3.664481|4.069686|5.168054|7.287483|0.128078|6.197123|11.631426|15.759971|73.516695|
|3.990899|4.993996|0.131528|4.078329|3.992655|3.416281|2.961182|2.589372|2.512669|2.732106|3.224709|4.763129|0.090953|4.090296|10.594916|12.560784|14.153894|36.858105|
|3.433447|4.071690|0.115474|3.311360|3.293238|3.006338|2.729446|2.461030|2.393297|2.543661|2.871501|4.074881|0.078891|3.278696|7.424875|7.609149|11.229582|12.380512|36.858105|
|2.781747|3.131313|0.087055|2.673785|2.660189|2.452178|2.246831|2.067744|2.039345|2.167758|2.395534|3.434803|0.068181|2.718796|5.414660|4.925744|7.646495|7.519978|12.440603|36.858105|
|2.471450|2.814084|0.077339|2.523405|2.581651|2.377840|2.138247|1.985553|2.002488|2.172035|2.396244|3.527983|0.071786|2.756418|4.780378|4.366329|7.084845|6.399214|7.497708|12.418627|36.858105|
|2.659944|3.075550|0.081790|2.821064|2.883971|2.569223|2.247108|2.053529|2.073240|2.288611|2.593678|3.951993|0.080612|3.192809|5.393179|4.924263|7.696686|7.521962|6.449621|7.561444|12.428975|36.858105|
|3.209038|3.948490|0.103893|3.603387|3.750519|3.231071|2.729948|2.437396|2.449437|2.747092|3.235236|5.037759|0.100423|4.236042|7.362985|7.602073|11.397427|12.395355|7.540082|6.462366|7.518687|12.456581|36.858105|
|2.107890|2.323637|0.063682|2.116756|2.147106|1.998331|1.824656|1.713992|1.731590|1.861429|2.018903|2.952195|0.060587|2.282885|3.804941|3.262957|5.368087|4.339692|4.894973|7.556570|12.441002|7.511608|4.888695|36.858105|
|1.898351|2.097774|0.057399|1.964834|2.024454|1.895249|1.721468|1.631290|1.670994|1.812652|1.951035|2.883590|0.060249|2.196362|3.363279|2.856756|4.830685|3.596876|3.803090|4.992001|7.708811|6.333400|4.312967|13.072262|53.358707|
|1.735866|1.886891|0.051039|1.793954|1.831983|1.707260|1.553428|1.471804|1.505388|1.630507|1.754163|2.603149|0.054555|1.994461|2.985241|2.450493|4.119261|2.986959|3.010590|3.720610|4.971067|4.863981|3.532252|6.995848|15.875415|388.023441|
|1.610695|1.758934|0.047756|1.700974|1.761437|1.655402|1.503441|1.436120|1.485173|1.617970|1.725835|2.572389|0.054651|1.939364|2.737788|2.244972|3.856074|2.644878|2.636466|3.096176|4.035306|4.063253|3.165029|4.986111|10.657468|94.812182|73.516695|
|1.860659|2.010269|0.053560|1.909396|1.922010|1.762269|1.594317|1.493810|1.515219|1.642327|1.791039|2.676575|0.055661|2.095693|3.222786|2.606548|4.276162|3.225042|3.116237|3.811177|4.935116|5.398950|3.827233|6.351334|10.553987|94.698590|13.545550|73.516695|
|1.570616|1.676274|0.045604|1.582912|1.600110|1.505402|1.392166|1.326514|1.348481|1.440587|1.533326|2.237159|0.046542|1.707330|2.610373|2.102443|3.538599|2.509312|2.607530|3.227998|3.894788|3.586666|2.787971|5.526708|9.431085|76.448299|13.060599|13.084854|36.858105|
|1.435248|1.531076|0.041977|1.453647|1.479667|1.407639|1.309968|1.259328|1.286615|1.370335|1.442313|2.091018|0.043685|1.574975|2.349955|1.891075|3.233179|2.205811|2.316276|2.794152|3.295033|2.997275|2.429790|4.389108|7.443475|49.568976|11.441463|8.815745|13.717830|36.858105|
|1.337220|1.411997|0.038798|1.337800|1.353896|1.293505|1.214298|1.170530|1.190971|1.258551|1.318240|1.895109|0.039415|1.426585|2.146801|1.708057|2.920987|1.966328|2.078130|2.475437|2.787347|2.532798|2.112742|3.572570|5.514391|33.699743|7.834753|6.820480|7.966152|13.775606|36.858105|
|1.344589|1.405899|0.038503|1.324431|1.326823|1.262820|1.189530|1.142042|1.153548|1.213454|1.275619|1.828488|0.037782|1.387701|2.138882|1.684224|2.852096|1.942205|2.051808|2.451949|2.680459|2.448086|2.050186|3.416051|4.944590|29.917741|6.577378|6.580254|6.911869|7.939074|13.729766|36.858105|
|1.453010|1.514887|0.041218|1.419378|1.411102|1.331525|1.249585|1.191021|1.197168|1.261137|1.336954|1.923443|0.039580|1.475339|2.328006|1.827055|3.053305|2.137850|2.243272|2.724837|2.970442|2.736621|2.250413|3.868166|5.407695|33.651339|6.846943|7.881574|7.966730|6.853631|7.919493|13.753928|36.858105|
|1.582449|1.665933|0.045117|1.560965|1.555996|1.457577|1.355055|1.285298|1.294711|1.373963|1.467352|2.129933|0.043921|1.642044|2.595852|2.057990|3.417249|2.458850|2.554001|3.172207|3.613606|3.356355|2.648326|4.982221|7.191520|49.464795|8.878396|11.601193|13.741041|7.884982|6.852105|7.937462|13.748955|36.858105|
|17.585187|8.798181|0.213119|6.910380|4.679951|4.105388|4.228611|3.319325|2.761869|2.699224|3.159254|4.078247|0.072324|3.553499|7.690533|4.195132|6.954335|3.313238|2.949361|2.437934|2.192527|2.332707|2.766300|1.895893|2.349110|11.278978|2.638946|2.997968|1.445266|1.331464|1.246295|1.251580|1.343888|1.453402|0.500000|
|17.577011|8.825958|0.212875|5.492567|4.057654|3.533483|3.503752|2.873437|2.486083|2.471968|2.868977|3.804083|0.068775|3.305231|9.781892|5.030518|7.649262|4.073926|3.657878|2.956693|2.548341|2.680778|3.166954|2.179876|2.632553|12.508862|2.876128|3.346689|1.606538|1.466084|1.371337|1.385780|1.501399|1.629580|0.302037|0.500000|
|17.540157|8.771158|0.173201|6.880662|4.502730|3.653148|3.444503|2.781624|2.442260|2.483942|2.959008|4.047061|0.072783|3.698670|9.541922|4.681910|7.120323|3.812395|3.196238|2.670346|2.410485|2.646827|3.153392|2.079097|2.562462|12.410870|2.875009|3.366589|1.576922|1.433981|1.335721|1.347568|1.463216|1.596532|0.301672|0.300605|0.500000|
|7.308756|8.847842|0.207137|17.563619|9.069097|6.880626|6.222660|4.345607|3.599074|3.649827|4.666741|5.979148|0.099815|5.608423|7.625967|4.467490|8.048582|3.354167|2.852898|2.356138|2.219152|2.434487|2.994370|1.897620|2.408868|11.580352|2.756979|3.066591|1.454256|1.344066|1.245382|1.235392|1.318787|1.438474|0.220347|0.145798|0.182773|0.500000|
|6.728387|8.810830|0.174348|17.575141|8.953836|5.612589|4.478267|3.430938|3.095633|3.338300|4.383950|6.379544|0.108336|6.986372|9.683820|5.362540|8.918981|4.027395|3.173038|2.629091|2.519022|2.890720|3.667354|2.130167|2.706180|13.079615|3.097079|3.526878|1.614648|1.474085|1.353877|1.343255|1.446486|1.596954|0.164203|0.139047|0.199383|0.302928|0.500000|
|4.609779|5.531429|0.185274|6.181895|6.567986|8.715045|17.743506|9.032449|5.592659|4.822233|5.504929|5.839903|0.098170|4.431188|5.524297|3.775665|7.620364|2.907744|2.688548|2.212430|2.072026|2.170088|2.613049|1.777723|2.263909|10.716536|2.575146|2.764669|1.360392|1.277067|1.188996|1.171455|1.234242|1.334143|0.143968|0.111156|0.107412|0.201087|0.128685|0.500000|
|2.929250|3.348647|0.107758|3.571589|4.103248|5.627868|9.040334|17.756428|8.773115|5.589008|4.929219|5.020502|0.089940|3.356855|3.847736|2.833986|5.833338|2.341602|2.266203|1.925734|1.835854|1.877294|2.188368|1.602251|2.072133|9.799473|2.388225|2.481032|1.254006|1.194844|1.116857|1.092229|1.136447|1.219236|0.087464|0.075634|0.071959|0.106019|0.083485|0.215735|0.500000|
|2.362182|2.757399|0.085135|2.994054|3.683292|4.961109|5.658968|8.803067|17.722541|9.093755|5.701486|5.715032|0.108502|3.399707|3.399740|2.630671|5.539415|2.245545|2.176978|1.886369|1.857885|1.901979|2.201795|1.626204|2.147212|10.133989|2.511584|2.533161|1.285489|1.234743|1.147136|1.109159|1.145202|1.232536|0.067464|0.061477|0.059977|0.083758|0.073228|0.124113|0.215602|0.500000|
|2.374526|2.871038|0.085299|3.228464|4.294693|5.502136|4.823114|5.524818|8.949643|17.753429|8.754789|9.243213|0.192777|4.546322|3.704762|2.970007|6.400923|2.551787|2.395773|2.082971|2.123763|2.232661|2.634013|1.836214|2.466900|11.620595|2.914514|2.903264|1.440686|1.378240|1.263357|1.211272|1.252795|1.364769|0.065560|0.061156|0.061621|0.085569|0.081307|0.105341|0.123192|0.216829|0.500000|
|3.565687|4.557978|0.114283|6.467302|8.917377|6.282070|4.328853|3.583010|3.617423|4.401063|6.349320|12.362143|0.203456|17.533988|6.025396|4.374892|8.350339|3.555439|2.868979|2.454603|2.509372|2.933581|3.737226|2.125696|2.812255|13.615764|3.326927|3.607450|1.643174|1.515409|1.375642|1.341029|1.426921|1.585498|0.093112|0.084989|0.099475|0.148185|0.196222|0.108441|0.083585|0.084461|0.110588|0.500000|
|3.853057|5.355311|0.136007|6.454537|8.884876|6.203506|4.283356|3.556270|3.601011|4.390209|6.318647|12.373614|0.207511|17.631263|8.064545|6.705350|13.426569|5.116144|3.854089|3.152188|3.239558|3.894373|5.546270|2.612011|3.400219|15.950684|3.844498|4.221404|1.888328|1.724958|1.549368|1.505442|1.609934|1.810631|0.095780|0.094560|0.104279|0.135204|0.181409|0.107226|0.083005|0.084180|0.110659|0.299427|0.500000|
|7.695529|9.054598|0.187000|6.002437|4.694049|3.730115|3.303104|2.732036|2.505469|2.639455|3.189609|4.554408|0.082982|4.228954|26.057394|9.410777|10.911679|7.454123|5.278523|4.048299|3.514411|3.989379|5.143435|2.848532|3.386966|15.894429|3.597903|4.361540|1.967461|1.755653|1.608624|1.616883|1.776375|1.982423|0.149316|0.211595|0.213029|0.132879|0.170698|0.095879|0.069177|0.061425|0.066390|0.106733|0.134367|0.500000|
|4.150862|4.842132|0.121711|3.914577|3.625545|3.068276|2.703786|2.358945|2.264536|2.433284|2.852789|4.198403|0.080270|3.662031|10.404934|8.914007|10.426859|17.507215|8.870607|6.856648|5.694907|6.867313|8.882555|4.198543|4.687697|21.091335|4.589149|5.893497|2.526120|2.191349|1.966687|1.970973|2.201635|2.534492|0.093797|0.119879|0.114340|0.090636|0.111215|0.075195|0.059929|0.056571|0.063210|0.091954|0.123499|0.244644|0.500000|
|3.730330|4.271714|0.123542|3.316742|3.191039|2.939165|2.747468|2.466564|2.346080|2.437260|2.730552|3.777173|0.072201|3.046999|7.568682|6.926807|10.155291|8.787742|17.529524|8.829917|5.477663|4.838687|5.487399|4.076281|4.386557|18.800364|4.137163|4.880659|2.368535|2.123118|1.940043|1.938377|2.116919|2.363505|0.088524|0.115309|0.094437|0.080646|0.087070|0.076806|0.063891|0.059411|0.063105|0.074625|0.096440|0.153232|0.214137|0.500000|
|3.209328|3.900624|0.115158|3.260343|3.387106|3.191580|2.899227|2.654333|2.618629|2.794604|3.114445|4.367011|0.084959|3.387126|6.679420|7.078990|12.372093|8.869803|17.552955|8.825268|6.752018|5.671841|6.825139|4.508824|5.010986|20.448197|4.599625|5.130617|2.486902|2.255344|2.021086|1.968018|2.113968|2.388041|0.078432|0.093232|0.081796|0.078446|0.084983|0.077855|0.067528|0.066217|0.073346|0.080750|0.109644|0.124764|0.174344|0.303187|0.500000|
|2.812263|3.064442|0.083381|2.602327|2.520845|2.297124|2.115756|1.935385|1.890980|1.998263|2.215599|3.178938|0.062846|2.557167|5.322710|4.529131|6.781243|6.774685|8.844345|17.489379|8.835959|6.798926|5.663092|6.968634|6.294712|26.215428|5.326522|7.036187|3.281661|2.779966|2.491528|2.528146|2.881873|3.362166|0.067964|0.084023|0.076261|0.064049|0.072134|0.058562|0.050334|0.048622|0.053184|0.065214|0.081735|0.115944|0.202242|0.215106|0.173466|0.500000|
|2.536901|2.810312|0.079746|2.411789|2.411903|2.274230|2.124443|1.984100|1.959070|2.057698|2.229335|3.142570|0.062578|2.435576|4.644370|4.101279|6.682071|5.493508|8.869131|17.535617|8.796646|5.497174|4.847462|6.911305|6.363861|24.727812|5.209519|6.078661|3.166034|2.810399|2.528601|2.503603|2.739746|3.111996|0.062825|0.075496|0.067065|0.060035|0.065190|0.058194|0.051844|0.050853|0.055143|0.061240|0.076671|0.095523|0.140537|0.213716|0.214782|0.303480|0.500000|
|2.369295|2.738091|0.076696|2.487956|2.614283|2.454886|2.205509|2.073076|2.120722|2.314824|2.523419|3.704470|0.076213|2.812311|4.533680|4.230648|7.299244|5.694664|6.853319|8.909712|17.473072|8.900138|6.869384|8.932338|9.745507|32.265177|7.028522|7.518078|3.586335|3.176585|2.686644|2.526847|2.715785|3.226716|0.059077|0.067324|0.063465|0.060957|0.068074|0.058645|0.053083|0.054848|0.063438|0.070267|0.091318|0.089767|0.132745|0.140397|0.201871|0.174138|0.214972|0.500000|
|2.681727|3.010829|0.078542|2.745639|2.720061|2.398224|2.116590|1.923630|1.919724|2.097195|2.378629|3.600088|0.072768|2.963893|5.304211|4.531109|6.821826|6.784297|5.664131|6.807494|8.849331|17.511739|8.845231|6.933396|7.754213|34.633431|6.944951|10.696292|3.682068|2.990240|2.552636|2.523300|2.895962|3.595045|0.064894|0.075552|0.075540|0.066209|0.079534|0.057509|0.049166|0.048996|0.056543|0.077297|0.098815|0.114129|0.202858|0.126834|0.131354|0.200297|0.139518|0.174157|0.500000|
|2.382682|2.740556|0.073050|2.600258|2.709081|2.436388|2.122901|1.961013|2.008975|2.239733|2.516163|3.889524|0.081260|3.079366|4.618725|4.096204|6.730874|5.492872|4.840131|5.505263|8.825658|17.603346|8.854584|6.876751|9.697977|40.129655|8.704673|10.936025|3.824272|3.199143|2.639261|2.500113|2.764945|3.433851|0.058938|0.065901|0.066229|0.062919|0.074470|0.056473|0.049761|0.051484|0.061602|0.079799|0.103297|0.093802|0.140795|0.106649|0.126929|0.139671|0.123260|0.214752|0.304744|0.500000|
|3.016759|3.786487|0.103277|3.547186|3.910875|3.473855|2.898858|2.623024|2.694761|3.081922|3.615206|5.687754|0.115531|4.535305|6.629312|7.069296|12.599111|8.875958|6.830935|5.689570|6.776495|8.826167|17.544310|4.507365|5.663014|23.756617|5.520747|6.131606|2.649081|2.364632|2.054750|1.967157|2.120815|2.468324|0.073767|0.082025|0.080801|0.082360|0.097555|0.075383|0.064777|0.067145|0.082880|0.107507|0.165442|0.122298|0.174453|0.139966|0.202398|0.131466|0.127374|0.202748|0.173422|0.213876|0.500000|
|3.284090|4.039848|0.102308|3.871905|4.009066|3.325343|2.748645|2.426598|2.438275|2.764992|3.328184|5.373950|0.107169|4.758009|7.461264|6.919521|10.369305|8.797009|5.486403|4.843593|5.488870|8.850560|17.504978|4.068639|5.139362|23.480339|5.367173|6.552677|2.608686|2.276480|1.988238|1.935758|2.126863|2.493763|0.078515|0.087622|0.092074|0.088160|0.114163|0.073056|0.060187|0.060537|0.073579|0.120033|0.180590|0.146235|0.214569|0.122977|0.139859|0.126758|0.106717|0.140626|0.215206|0.213733|0.302378|0.500000|
|2.121605|2.299311|0.062208|2.088343|2.081123|1.918139|1.755347|1.638540|1.641522|1.756972|1.916082|2.802783|0.057168|2.199929|3.780942|3.147747|5.054792|4.194091|4.528951|6.795528|8.862231|6.938933|4.573961|17.616848|12.523400|49.776344|8.364584|13.207368|5.861217|4.348881|3.613624|3.612085|4.335664|5.838041|0.052782|0.061199|0.058801|0.052122|0.058985|0.047890|0.042662|0.042761|0.047909|0.057530|0.069707|0.080458|0.119521|0.108633|0.110960|0.205340|0.167001|0.174698|0.210781|0.172422|0.111913|0.109979|0.500000|
|2.003778|2.189022|0.060768|1.981725|2.008235|1.894922|1.754865|1.661710|1.675622|1.782563|1.909520|2.749417|0.056263|2.102666|3.520144|2.992039|4.994870|3.837122|4.594113|7.066031|8.810441|5.481396|4.063955|17.544118|12.408228|40.217707|7.676317|8.763895|5.240230|4.432181|3.735788|3.579738|3.955194|4.817115|0.050441|0.058062|0.054459|0.049818|0.054852|0.047627|0.043462|0.043998|0.048855|0.054266|0.065841|0.072941|0.102665|0.110575|0.120506|0.178316|0.213082|0.211166|0.142202|0.139894|0.107578|0.094951|0.303003|0.500000|
|1.798886|1.993760|0.055117|1.877865|1.956564|1.856213|1.693665|1.620743|1.673429|1.814894|1.929768|2.835856|0.059659|2.121698|3.147749|2.682502|4.643812|3.274771|3.529119|4.454439|6.454828|5.207304|3.876292|9.014494|25.966381|61.048968|13.407194|10.186576|6.128704|5.526273|4.087754|3.518867|3.656047|4.577604|0.045783|0.050821|0.049231|0.047224|0.052371|0.045234|0.042085|0.044149|0.050785|0.055251|0.066413|0.063916|0.085418|0.083816|0.098468|0.111250|0.121296|0.190877|0.126580|0.162312|0.108738|0.094446|0.180509|0.223128|0.500000|
|1.411681|1.516511|0.041707|1.449569|1.489386|1.423422|1.321664|1.276222|1.313048|1.404055|1.471181|2.137499|0.044961|1.595505|2.318247|1.877525|3.245689|2.171375|2.272921|2.697520|3.234015|2.959145|2.424986|4.159288|7.448516|47.372517|13.041793|8.128005|8.904875|17.745508|8.904867|5.642221|4.944611|5.627551|0.036476|0.039866|0.039075|0.037222|0.040745|0.035610|0.033581|0.035081|0.039460|0.042599|0.048481|0.047711|0.059141|0.057496|0.062405|0.073028|0.075290|0.089280|0.080070|0.089528|0.066661|0.063156|0.109536|0.115630|0.165731|0.500000|
|1.256895|1.326723|0.036593|1.261880|1.281738|1.232052|1.160942|1.124946|1.147740|1.210282|1.259515|1.803969|0.037596|1.348668|2.000424|1.589372|2.740167|1.806338|1.911525|2.237944|2.495418|2.273428|1.934414|3.090202|4.746972|27.848095|6.852205|5.721649|5.658454|8.936688|17.729823|8.903623|5.638455|4.942205|0.032698|0.035750|0.034794|0.032756|0.035372|0.031538|0.029887|0.030836|0.033854|0.036142|0.040454|0.041441|0.049885|0.049800|0.052162|0.061970|0.063928|0.068026|0.062987|0.065863|0.052804|0.050693|0.085141|0.090409|0.100660|0.214791|0.500000|
|1.267743|1.317718|0.036156|1.242051|1.241601|1.185948|1.123237|1.081097|1.090055|1.141440|1.195404|1.705007|0.035169|1.291599|1.988971|1.555617|2.641158|1.773374|1.875614|2.207524|2.362534|2.166717|1.850819|2.914298|4.130663|24.178116|5.469341|5.470682|4.972560|5.650062|8.918466|17.722590|8.925332|5.648111|0.032917|0.036343|0.035276|0.032339|0.034936|0.030795|0.028825|0.029194|0.031636|0.034725|0.038694|0.041764|0.050043|0.049739|0.050111|0.063280|0.063018|0.062302|0.061969|0.061041|0.049490|0.048723|0.085089|0.085449|0.082542|0.124119|0.214981|0.500000|
|1.441640|1.488524|0.040408|1.390369|1.371325|1.292034|1.217248|1.157823|1.157694|1.214444|1.288937|1.848047|0.037853|1.424130|2.280464|1.769967|2.941962|2.059411|2.154645|2.589954|2.739120|2.549934|2.131681|3.444764|4.627940|27.803775|5.751570|6.906478|5.659535|4.942909|5.637517|8.911801|17.728647|8.928075|0.037060|0.041531|0.040448|0.036002|0.039414|0.033553|0.030766|0.030752|0.033392|0.038356|0.043022|0.048657|0.059579|0.057224|0.055979|0.077416|0.072285|0.069129|0.075956|0.070507|0.055453|0.056276|0.108992|0.097798|0.086689|0.107401|0.124037|0.215094|0.500000|
|1.690989|1.773945|0.047664|1.655391|1.636113|1.518854|1.407083|1.325275|1.328456|1.411075|1.519270|2.212862|0.045422|1.725629|2.791285|2.198990|3.598955|2.661067|2.720449|3.396081|3.829994|3.667000|2.854854|5.180895|7.021939|47.234857|8.224933|13.444931|8.921382|5.629379|4.944748|5.641619|8.890549|17.757462|0.042872|0.048434|0.047682|0.042224|0.047326|0.038603|0.034854|0.034968|0.038749|0.046382|0.053123|0.059853|0.077714|0.069938|0.069318|0.103243|0.090190|0.091896|0.113899|0.102489|0.072296|0.075149|0.184206|0.132587|0.118983|0.124077|0.107405|0.124072|0.214423|0.500000|
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