Version2.0
2020-04-13T09:27:10Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
28-Mar-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccccc1c2csc3c2c(=O)[nH]c(n3)C[NH+](Cc4ccccc4)C[C@@H](CN5CCOCC5)O C36207665
RHF
6-31G(d)
(6D,7F)
Cc1ccccc1c2csc3c2c(=O)[nH]c(n3)C[NH+](Cc4ccccc4)C[C@@H](CN5CCOCC5)O
C01[X(C28H33N4O3S1)]
201
C1
610
O[C@H](CN1CCOCC1)C[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccccc1C)Cc1ccccc1
O[C@H](CN1CCOCC1)C[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccccc1C)Cc1ccccc1
Cc1ccccc1c2csc3N=C(C[NH+](C[C@H](O)CN4CCOCC4)Cc5ccccc5)NC(=O)c23
InChIKey=NEJILJUHWKKGGT-JOCHJYFZSA-O
InChI=1S/C28H32N4O3S/c1-20-7-5-6-10-23(20)24-19-36-28-26(24)27(34)29-25(30-28)18-32(15-21-8-3-2-4-9-21)17-22(33)16-31-11-13-35-14-12-31/h2-10,19,22,33H,11-18H2,1H3,(H,29,30,34)/p+1/t22-/m1/s1
InChI=1/C28H32N4O3S/c1-20-7-5-6-10-23(20)24-19-36-28-26(24)27(34)29-25(30-28)18-32(15-21-8-3-2-4-9-21)17-22(33)16-31-11-13-35-14-12-31/h2-10,19,22,33H,11-18H2,1H3,(H,29,30,34)/p+1/t22-/m1/s1/fC28H33N4O3S/h29,32H/q+1
Cc1ccccc1c2csc3c2c(=O)[nH]c(n3)C[NH+](Cc4ccccc4)C[C@@H](CN5CCOCC5)O
C01[X(C28H33N4O3S1)]
201
C01
610
O[C@H](CN1CCOCC1)C[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccccc1C)Cc1ccccc1
O[C@H](CN1CCOCC1)C[NH](CC1=N[C@@H]2[C@H](C(=O)N1)C(=CS2)c1ccccc1C)Cc1ccccc1
Cc1ccccc1C2=CS[C@@H]3N=C(C[NH](C[C@H](O)CN4CCOCC4)Cc5ccccc5)NC(=O)[C@H]23
InChIKey=OZZIKGXRTGPAOM-ZEZZXZOMSA-N
InChI=1S/C28H35N4O3S/c1-20-7-5-6-10-23(20)24-19-36-28-26(24)27(34)29-25(30-28)18-32(15-21-8-3-2-4-9-21)17-22(33)16-31-11-13-35-14-12-31/h2-10,19,22,26,28,32-33H,11-18H2,1H3,(H,29,30,34)/t22-,26+,28+/m1/s1
InChI=1/C28H35N4O3S/c1-20-7-5-6-10-23(20)24-19-36-28-26(24)27(34)29-25(30-28)18-32(15-21-8-3-2-4-9-21)17-22(33)16-31-11-13-35-14-12-31/h2-10,19,22,26,28,32-33H,11-18H2,1H3,(H,29,30,34)/t22-,26+,28+/m1/s1/f/h29H
3952.6740535759
-1919.2294384
1-A
26213.4738
134
476
610
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-0.01070 0.00794 0.02241 0.04817 0.06336 0.07721 0.09035 0.09082 0.09809 0.10477 0.10955 0.11773 0.12451 0.12731 0.14539 0.14812 0.15344 0.15799 0.16397 0.16779 0.16971 0.18461 0.19084 0.19214 0.19541 0.19868 0.20417 0.20431 0.20562 0.21161 0.21585 0.21899 0.22370 0.22589 0.23129 0.23729 0.24199 0.24454 0.25083 0.25140 0.25463 0.25891 0.26082 0.26418 0.26641 0.26739 0.27956 0.28514 0.29097 0.29471 0.29478 0.30374 0.30627 0.30869 0.32007 0.33349 0.33964 0.34193 0.34610 0.35366 0.35684 0.36479 0.37083 0.37847 0.38119 0.38611 0.39188 0.39599 0.40136 0.40647 0.41490 0.42553 0.43208 0.44226 0.45436 0.46483 0.47552 0.49176 0.50326 0.51835 0.52354 0.55452 0.57179 0.57829 0.58515 0.59313 0.59802 0.60081 0.61103 0.61557 0.63381 0.63517 0.64001 0.64759 0.65191 0.65762 0.66097 0.66580 0.66660 0.67079 0.67878 0.68162 0.68848 0.69348 0.70200 0.70655 0.70751 0.71022 0.71295 0.71714 0.71857 0.72325 0.72720 0.72921 0.73323 0.73784 0.74273 0.75065 0.75289 0.75622 0.76785 0.77039 0.77450 0.77627 0.78412 0.78740 0.79085 0.79589 0.80150 0.80544 0.80909 0.81863 0.82734 0.83043 0.83652 0.83941 0.84197 0.84838 0.86321 0.86563 0.87425 0.88320 0.88694 0.89115 0.89927 0.90809 0.91356 0.91900 0.92773 0.92913 0.93851 0.93948 0.94754 0.95394 0.95558 0.95958 0.96552 0.96902 0.97294 0.97952 0.98939 0.99904 1.00363 1.00752 1.00892 1.01428 1.01538 1.01973 1.02653 1.03027 1.03765 1.03858 1.04037 1.04432 1.04802 1.05170 1.05260 1.05649 1.06000 1.06591 1.07014 1.07405 1.07792 1.08354 1.08674 1.08895 1.09861 1.10167 1.10428 1.10463 1.10732 1.11418 1.11711 1.12126 1.12642 1.13065 1.13682 1.14069 1.15211 1.15581 1.16482 1.16684 1.16859 1.17511 1.18411 1.19509 1.19950 1.20675 1.20778 1.21246 1.21747 1.22973 1.23752 1.24195 1.24547 1.26067 1.26272 1.26326 1.27468 1.28900 1.29786 1.30462 1.31188 1.32056 1.32485 1.33551 1.34096 1.35907 1.36083 1.36713 1.38101 1.38941 1.39798 1.40892 1.41378 1.41723 1.43103 1.44085 1.45076 1.46690 1.47260 1.48301 1.49341 1.50026 1.52378 1.52752 1.53371 1.54220 1.55029 1.55884 1.56593 1.57397 1.58431 1.59382 1.59676 1.61938 1.62253 1.62540 1.63162 1.63907 1.64724 1.64778 1.66116 1.66686 1.67428 1.67539 1.68138 1.68822 1.69851 1.71607 1.72277 1.72963 1.73142 1.73558 1.74085 1.75679 1.77863 1.80129 1.81349 1.82037 1.84645 1.86326 1.86581 1.89136 1.90102 1.92116 1.93543 1.94334 1.94777 1.95599 1.96340 1.96690 1.98280 1.98677 1.99065 2.00212 2.01448 2.01995 2.03121 2.04140 2.04564 2.06320 2.06447 2.06886 2.07013 2.07555 2.08089 2.09581 2.10722 2.11105 2.11383 2.11842 2.12589 2.13928 2.14555 2.14953 2.15357 2.16431 2.17217 2.18339 2.18974 2.20569 2.20659 2.21002 2.21999 2.22297 2.22984 2.23651 2.25412 2.26399 2.26916 2.27231 2.28273 2.29081 2.29247 2.29966 2.31620 2.32194 2.33145 2.33377 2.34476 2.34960 2.35245 2.35879 2.37094 2.38380 2.40423 2.40959 2.41046 2.41405 2.41917 2.42466 2.43154 2.44126 2.44419 2.46112 2.46438 2.47228 2.48056 2.50137 2.50420 2.50859 2.51631 2.52189 2.52888 2.53324 2.53820 2.54672 2.55423 2.55984 2.56834 2.57104 2.58300 2.59846 2.60275 2.61952 2.62838 2.64445 2.64779 2.64913 2.67007 2.67495 2.67874 2.68628 2.70306 2.71213 2.71619 2.73877 2.75140 2.75357 2.77886 2.78510 2.79260 2.80663 2.81965 2.83110 2.83553 2.87339 2.87657 2.88341 2.89476 2.90234 2.91128 2.92334 2.93134 2.94492 2.95325 2.96771 2.97547 2.98553 2.99946 3.00532 3.01091 3.01636 3.03084 3.03529 3.05364 3.06104 3.06417 3.08919 3.09306 3.10301 3.10964 3.11902 3.13821 3.15662 3.17978 3.18974 3.22593 3.23576 3.24208 3.29801 3.31603 3.32673 3.34966 3.43756 3.58451 3.70753 3.72459 3.78443 4.17113 4.26836 4.30722 4.32002 4.36028 4.37929 4.41631 4.42527 4.43523 4.47482 4.47745 4.48847 4.49509 4.50465 4.52068 4.55169 4.57794 4.60036 4.60634 4.63788 4.64641 4.67604 4.68701 4.70463 4.71408 4.74385 4.75470 4.78022 4.82848 4.84067 4.86213 4.90735 4.95888 5.02760 5.08201 5.17635
10.03330
-9.6559 5.9091 -4.2030
12.0755
|XX|YY|ZZ|XY|XZ|YZ|
-158.2076 -188.1586 -190.0292 -15.9806 20.3892 -1.1118
|XX|YY|ZZ|XY|XZ|YZ|
20.5908 -9.3601 -11.2307 -15.9806 20.3892 -1.1118
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-20.0705 42.2412 -24.0063 -103.5288 36.9549 -36.7094 -69.1471 32.7661 2.0956 -67.4778
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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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|
9.4705 15.5752 16.5693 26.6986 28.1042 35.0627 45.9599 50.2712 62.7231 67.6683 68.8296 82.7667 109.0944 122.8850 127.4232 139.5223 156.5008 172.7112 175.8185 185.1493 204.8139 229.7213 253.5692 266.3032 271.2078 284.1988 309.5934 337.3730 354.7756 356.8117 370.2767 381.0224 388.4852 391.8484 425.8624 443.3955 453.4733 455.6794 458.7976 487.3178 497.4677 510.4843 530.0044 534.3031 547.6926 552.9117 578.9187 591.6315 608.1863 614.0316 639.8058 644.4184 657.1450 666.7801 678.8035 683.5771 700.6380 729.2257 737.3544 776.3806 777.6417 787.2465 809.4749 842.8621 854.8741 857.9499 872.3273 880.7935 902.1158 907.1883 919.8343 943.2091 953.6923 959.5392 966.3823 975.3810 988.7509 993.7731 1004.0015 1009.2728 1025.4955 1034.0138 1062.3071 1076.3391 1078.4702 1090.2470 1092.7304 1105.7958 1115.9901 1124.6233 1124.9743 1129.7909 1133.0871 1139.5688 1148.6196 1150.2375 1151.1465 1172.0505 1176.7639 1190.5174 1193.4796 1198.1770 1205.6100 1219.8595 1235.2051 1240.5752 1260.3663 1274.4275 1283.2304 1292.9250 1306.7483 1307.7133 1315.0986 1320.8778 1324.4675 1330.0597 1335.2836 1348.1548 1353.0592 1357.0211 1375.1982 1387.8472 1403.5172 1415.4305 1418.6237 1433.3100 1435.5284 1445.9078 1460.4290 1469.0628 1480.6577 1493.0383 1507.6097 1522.6622 1533.8341 1536.9454 1544.0866 1547.6502 1559.8622 1565.1045 1570.8523 1589.6607 1597.5090 1607.9865 1610.6854 1617.1864 1622.9746 1624.4754 1635.0006 1636.0713 1637.1510 1641.5893 1642.7044 1645.1640 1647.7474 1648.4952 1659.0330 1659.4039 1665.2499 1672.0814 1693.2478 1746.1583 1777.0355 1785.5356 1806.8973 1809.5750 1838.3102 2008.2419 3160.9485 3164.5675 3173.2346 3187.1140 3189.0358 3197.4338 3212.1399 3251.2337 3256.8298 3262.0374 3268.6576 3274.3010 3279.2298 3283.8798 3289.4360 3301.5220 3305.2221 3341.6159 3355.6998 3356.6499 3359.6855 3361.2112 3362.7762 3366.1130 3378.5480 3381.6914 3392.7750 3393.0886 3403.9023 3446.4340 3620.2833 3825.9733 3998.3004
6.0295 3.6119 5.8546 4.6876 5.5768 4.6274 4.1964 5.8934 5.5449 5.3105 4.7356 4.0963 4.9418 4.4790 1.1739 5.9411 5.7326 3.6356 3.5330 5.9146 4.2609 4.0382 4.2660 4.0443 2.0799 4.8652 4.0713 4.4361 4.4706 3.8018 2.9343 3.0541 2.5953 2.5286 4.5880 4.4909 3.6148 2.9368 2.0339 5.4563 4.0925 3.0666 2.2988 2.7583 3.4603 5.0623 5.1092 1.2622 4.0463 5.1447 2.5410 6.2362 1.7853 4.7871 6.2322 1.9902 6.5636 3.9363 4.4380 2.6056 2.2919 5.4332 2.7607 1.5403 3.6231 1.5663 3.0329 8.9771 3.6272 4.5315 1.4179 1.5804 3.1082 2.5719 1.3203 2.3462 1.3580 2.3994 2.4163 4.5007 2.1898 5.3528 1.4154 1.4610 2.2182 5.9371 1.7129 2.5069 1.3710 2.3745 1.3344 2.2979 2.5695 3.0117 1.3668 2.4293 2.5398 1.5311 2.4860 1.8496 3.5900 2.6489 1.7768 2.7261 1.9612 1.6247 2.2296 2.6353 2.8330 2.7451 1.1821 2.6583 2.3153 3.0127 2.7343 1.5366 1.6101 1.5834 1.1302 1.8230 1.4670 1.5021 1.2649 1.2167 2.2691 1.3564 1.6890 1.1496 1.2857 1.2555 1.3428 1.2876 1.2634 1.2547 1.3514 4.8833 1.3301 1.3588 1.4004 1.2420 1.3464 1.5458 1.2509 1.4901 2.1134 1.6491 2.7509 2.1635 1.0972 1.0530 1.0942 1.2337 1.2044 1.1553 1.1073 1.0986 1.3078 1.4880 1.1078 2.1645 3.4950 6.7325 5.8619 5.1274 5.0866 5.5216 8.2529 9.9658 1.0717 1.0702 1.0721 1.0751 1.0784 1.0712 1.0373 1.0958 1.0948 1.0941 1.1024 1.0659 1.0632 1.0648 1.1021 1.0955 1.0970 1.1095 1.1051 1.0918 1.0875 1.1023 1.0909 1.0910 1.0944 1.0911 1.0988 1.0953 1.0990 1.0958 1.0775 1.0798 1.0654
0.0003 0.0005 0.0009 0.0020 0.0026 0.0034 0.0052 0.0088 0.0129 0.0143 0.0132 0.0165 0.0347 0.0398 0.0112 0.0681 0.0827 0.0639 0.0643 0.1195 0.1053 0.1256 0.1616 0.1690 0.0901 0.2315 0.2299 0.2975 0.3315 0.2852 0.2370 0.2612 0.2308 0.2288 0.4902 0.5202 0.4380 0.3593 0.2522 0.7634 0.5967 0.4708 0.3805 0.4639 0.6116 0.9118 1.0089 0.2603 0.8818 1.1428 0.6129 1.5258 0.4542 1.2540 1.6919 0.5479 1.8984 1.2333 1.4216 0.9254 0.8166 1.9839 1.0658 0.6447 1.5600 0.6793 1.3598 4.1033 1.7392 2.1973 0.7068 0.8284 1.6656 1.3952 0.7265 1.3151 0.7822 1.3961 1.4350 2.7011 1.3568 3.3719 0.9411 0.9973 1.5201 4.1579 1.2051 1.8061 1.0060 1.7695 0.9950 1.7281 1.9437 2.3043 1.0624 1.8937 1.9830 1.2392 2.0283 1.5446 3.0128 2.2406 1.5216 2.3901 1.7630 1.4733 2.0867 2.5218 2.7486 2.7037 1.1893 2.6785 2.3593 3.0969 2.8261 1.6016 1.6914 1.6956 1.2191 1.9779 1.6346 1.7046 1.4680 1.4361 2.6905 1.6418 2.0507 1.4161 1.6157 1.5964 1.7345 1.6911 1.6918 1.7139 1.8732 6.7964 1.8684 1.9176 2.0076 1.7925 1.9575 2.3015 1.8808 2.2700 3.2304 2.5410 4.2692 3.3639 1.7281 1.6607 1.7279 1.9588 1.9149 1.8423 1.7713 1.7591 2.1208 2.4141 1.8100 3.5655 5.9039 12.0947 10.9064 9.6314 9.7846 10.6529 16.4321 23.6807 6.3088 6.3147 6.3607 6.4343 6.4619 6.4522 6.3058 6.8244 6.8421 6.8596 6.9395 6.7328 6.7364 6.7653 7.0260 7.0352 7.0608 7.2995 7.3319 7.2478 7.2321 7.3377 7.2682 7.2830 7.3604 7.3517 7.4523 7.4295 7.5022 7.6687 8.3203 9.3124 10.0352
0.4261 0.1529 0.2913 0.0174 0.6086 0.8613 0.3875 0.5847 0.6980 2.5448 0.8850 2.4882 1.8965 0.6722 0.1238 4.2051 0.4962 1.3738 0.5249 7.8465 2.8176 2.2355 1.1751 0.5697 0.6856 1.0243 4.8420 0.9774 5.5745 6.7923 19.5490 1.9258 2.3283 6.1049 7.4728 8.9592 1.4760 0.4544 0.6617 3.9165 5.8927 4.7766 2.6143 0.4309 8.6334 8.4700 0.4131 108.4480 1.0658 3.1480 10.5251 15.9016 48.1731 1.9478 0.4034 10.4022 10.5553 1.6995 5.5622 21.9969 56.7955 5.7816 4.5871 67.0517 15.2986 55.7586 8.9587 23.7828 0.8259 13.9188 25.5579 0.3090 9.6862 6.0925 0.3892 18.2582 0.2932 55.6704 21.4416 33.0770 66.1413 42.3464 4.0073 2.4778 26.6154 3.5509 0.7471 17.6413 0.1368 14.6362 0.1108 0.4845 5.7932 6.1470 1.5154 13.2583 31.0721 3.9526 8.0031 2.7068 15.3925 53.1034 2.3687 23.9156 6.3901 12.8972 8.5057 58.6393 96.1068 17.9421 2.6938 17.9385 25.5114 30.2086 12.1457 2.6222 2.8998 7.5134 5.1342 4.9156 23.6504 18.2729 25.5148 56.8888 74.1341 7.6832 53.8658 23.4775 28.0997 12.3966 25.2929 24.7604 1.1358 72.6906 21.4003 22.6325 9.3433 30.4267 27.8640 4.3111 0.8622 14.8849 44.7669 141.8877 2.8434 2.8354 113.1671 15.4172 9.1419 7.9143 4.1205 1.9538 12.6550 21.6251 7.1332 1.1659 6.1216 44.1974 1.1070 10.5521 79.4004 73.7544 4.0844 2.0576 2.6179 1.8984 309.6240 768.7251 18.7389 15.8781 65.6005 22.2494 4.9376 108.0196 28.3954 5.5445 54.8927 58.8094 19.4006 1.3516 7.0568 17.1970 31.2578 38.9312 35.7745 3.5374 3.6498 7.1410 6.8006 16.9650 3.2173 3.1469 31.4743 1.5589 27.8573 10.6936 8.7223 4.7013 101.6490 105.7352 225.8759
0.6828 0.9189 1.0322 0.7568 1.2358 5.6902 4.7656 3.4692 4.3120 2.2365 0.6515 2.3425 1.4779 1.8763 1.1659 1.3668 1.7348 0.5194 3.4570 0.1711 2.1517 1.4363 1.5372 2.5394 0.2236 3.8382 1.8495 2.2653 0.5059 1.1466 0.2720 0.8560 1.1462 0.4155 5.8766 0.6030 1.9654 0.0452 0.8807 1.2037 2.6807 2.2675 0.1906 2.1611 1.1752 3.5569 8.5797 1.7754 0.9181 1.8364 0.7554 5.1955 3.0466 0.9433 6.5414 1.8533 6.5746 1.7239 1.9386 1.0197 0.7405 3.3941 0.7404 3.7936 9.3468 1.6410 9.2077 3.2796 7.3113 6.4893 2.2090 2.5911 6.1817 9.1300 2.8677 1.6099 3.2144 2.6216 1.0986 6.7211 7.1797 1.8243 1.0174 1.1444 8.8152 27.3155 0.8976 6.9776 0.2557 6.9660 0.2413 11.0751 2.7507 4.7352 0.0322 18.6677 8.4952 0.6311 5.8594 0.2477 0.8687 6.4413 0.2865 10.1328 2.1707 5.9856 2.9974 9.1659 5.2717 4.2693 5.3905 3.3268 7.7787 2.1525 16.6089 3.1361 7.3033 30.5363 11.4467 4.9785 4.4787 10.9703 4.9176 8.7949 4.2037 5.8127 5.2486 13.2267 7.6097 17.9829 3.8024 1.3826 3.5479 13.5483 7.3415 28.7994 3.5901 10.2816 4.4430 8.1249 5.1896 4.4560 3.5881 63.1606 68.8132 8.3308 156.4391 22.7732 8.7181 14.8545 13.7322 5.5886 11.0200 10.0966 24.8439 1.7268 3.3765 3.4302 8.9540 0.7634 130.3420 24.4817 17.4089 10.4144 32.9367 60.9772 112.8961 31.2315 7.4043 44.0916 132.9186 40.7458 38.0476 63.9968 103.9926 22.9568 55.6176 71.6357 46.3656 20.2349 34.2281 176.6378 73.0696 95.1728 151.4291 46.7599 55.9331 43.8175 21.2479 53.2249 106.8859 116.0889 79.5719 91.2509 277.2676 49.8859 261.7934 91.5320 24.2855 59.8725 73.4420
0.7450 0.7456 0.7328 0.7429 0.7491 0.7495 0.7479 0.7031 0.7499 0.7225 0.7499 0.7093 0.7301 0.7334 0.7219 0.6669 0.7475 0.6850 0.6228 0.7488 0.2713 0.5044 0.7338 0.6703 0.6438 0.5977 0.6194 0.6919 0.4245 0.4031 0.4313 0.4011 0.2071 0.5101 0.2656 0.7451 0.3735 0.7229 0.0323 0.4647 0.3668 0.3446 0.5745 0.7321 0.3278 0.4554 0.2495 0.7282 0.7274 0.3215 0.5478 0.2321 0.7456 0.2877 0.6936 0.1362 0.2709 0.1580 0.0908 0.5751 0.7242 0.6493 0.2554 0.2228 0.0415 0.6976 0.2517 0.7492 0.1461 0.4882 0.3557 0.6704 0.2820 0.0648 0.3906 0.4371 0.4834 0.2926 0.7493 0.1872 0.7443 0.2905 0.7468 0.6174 0.4272 0.0938 0.1166 0.7234 0.7058 0.7480 0.5608 0.1837 0.2881 0.6074 0.3102 0.1558 0.2134 0.6875 0.6611 0.6679 0.7499 0.5067 0.2775 0.5362 0.7433 0.7379 0.1949 0.7493 0.5096 0.7442 0.6728 0.1871 0.7035 0.7454 0.1218 0.1055 0.6823 0.1243 0.7494 0.4765 0.7475 0.5814 0.3345 0.4444 0.7184 0.5278 0.5617 0.6120 0.7497 0.7496 0.6365 0.4822 0.7403 0.6878 0.4300 0.7486 0.5115 0.1659 0.4722 0.6689 0.7328 0.4767 0.7261 0.2897 0.3591 0.2617 0.2367 0.2145 0.6029 0.7233 0.7496 0.4756 0.5030 0.6405 0.7488 0.7076 0.7496 0.5396 0.7324 0.6290 0.3021 0.7118 0.3826 0.7157 0.5963 0.5772 0.2327 0.3455 0.4693 0.2942 0.2123 0.1725 0.0612 0.2572 0.0085 0.6848 0.2364 0.3776 0.7453 0.2659 0.1781 0.0333 0.6494 0.6529 0.2234 0.5077 0.5228 0.3644 0.6903 0.5089 0.4459 0.6242 0.6616 0.6096 0.1269 0.7280 0.1179 0.3339 0.1557 0.2750 0.2349
0.8538 0.8543 0.8458 0.8525 0.8566 0.8568 0.8558 0.8257 0.8571 0.8389 0.8571 0.8299 0.8440 0.8462 0.8385 0.8001 0.8555 0.8131 0.7675 0.8564 0.4268 0.6706 0.8465 0.8026 0.7833 0.7482 0.7650 0.8179 0.5960 0.5746 0.6027 0.5726 0.3432 0.6756 0.4197 0.8540 0.5439 0.8392 0.0625 0.6346 0.5367 0.5126 0.7298 0.8453 0.4938 0.6258 0.3994 0.8428 0.8422 0.4866 0.7078 0.3767 0.8543 0.4469 0.8191 0.2397 0.4263 0.2729 0.1665 0.7303 0.8401 0.7873 0.4069 0.3644 0.0797 0.8219 0.4021 0.8566 0.2549 0.6561 0.5248 0.8027 0.4400 0.1217 0.5618 0.6083 0.6517 0.4527 0.8567 0.3154 0.8534 0.4502 0.8551 0.7634 0.5986 0.1715 0.2088 0.8395 0.8275 0.8558 0.7186 0.3104 0.4473 0.7558 0.4735 0.2696 0.3517 0.8148 0.7960 0.8009 0.8571 0.6726 0.4344 0.6981 0.8528 0.8492 0.3262 0.8567 0.6752 0.8533 0.8044 0.3153 0.8260 0.8541 0.2171 0.1909 0.8111 0.2212 0.8568 0.6455 0.8555 0.7353 0.5013 0.6154 0.8361 0.6909 0.7194 0.7593 0.8570 0.8569 0.7779 0.6506 0.8508 0.8150 0.6014 0.8563 0.6768 0.2847 0.6415 0.8016 0.8458 0.6457 0.8413 0.4492 0.5285 0.4148 0.3827 0.3532 0.7523 0.8394 0.8569 0.6446 0.6693 0.7808 0.8564 0.8288 0.8569 0.7010 0.8455 0.7723 0.4640 0.8316 0.5534 0.8343 0.7471 0.7320 0.3776 0.5136 0.6388 0.4547 0.3503 0.2943 0.1153 0.4092 0.0168 0.8129 0.3824 0.5482 0.8541 0.4201 0.3023 0.0645 0.7875 0.7900 0.3652 0.6735 0.6866 0.5341 0.8168 0.6745 0.6167 0.7687 0.7963 0.7574 0.2251 0.8426 0.2109 0.5006 0.2695 0.4314 0.3804
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
6 6 6 6 6 6 6 6 6 16 6 6 6 8 7 1 6 7 6 7 1 6 6 6 6 6 6 6 6 6 1 6 7 6 6 8 6 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
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 14.00307 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 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
13502.9751 37137.8057 44394.7637
0.99999 0.00500 0.00026 -0.00500 0.99997 -0.00553 -0.00029 0.00552 0.99998
1
0.00641 0.00233 0.00195
0.13366 0.04860 0.04065
13.63 22.41 23.84 38.41 40.44 50.45 66.13 72.33 90.24 97.36 99.03 119.08 156.96 176.80 183.33 200.74 225.17 248.49 252.96 266.39 294.68 330.52 364.83 383.15 390.21 408.90 445.44 485.40 510.44 513.37 532.75 548.21 558.94 563.78 612.72 637.95 652.45 655.62 660.11 701.14 715.75 734.47 762.56 768.74 788.01 795.52 832.93 851.23 875.04 883.45 920.54 927.17 945.49 959.35 976.65 983.51 1008.06 1049.19 1060.89 1117.04 1118.85 1132.67 1164.65 1212.69 1229.97 1234.40 1255.08 1267.27 1297.94 1305.24 1323.44 1357.07 1372.15 1380.56 1390.41 1403.36 1422.59 1429.82 1444.53 1452.12 1475.46 1487.72 1528.42 1548.61 1551.68 1568.62 1572.20 1590.99 1605.66 1618.08 1618.59 1625.52 1630.26 1639.59 1652.61 1654.94 1656.24 1686.32 1693.10 1712.89 1717.15 1723.91 1734.60 1755.11 1777.18 1784.91 1813.39 1833.62 1846.28 1860.23 1880.12 1881.51 1892.13 1900.45 1905.61 1913.66 1921.18 1939.69 1946.75 1952.45 1978.60 1996.80 2019.35 2036.49 2041.08 2062.21 2065.41 2080.34 2101.23 2113.65 2130.34 2148.15 2169.11 2190.77 2206.85 2211.32 2221.60 2226.72 2244.29 2251.84 2260.11 2287.17 2298.46 2313.53 2317.42 2326.77 2335.10 2337.26 2352.40 2353.94 2355.50 2361.88 2363.49 2367.02 2370.74 2371.82 2386.98 2387.51 2395.92 2405.75 2436.21 2512.33 2556.76 2568.99 2599.72 2603.57 2644.92 2889.41 4547.90 4553.11 4565.58 4585.55 4588.31 4600.39 4621.55 4677.80 4685.85 4693.34 4702.87 4710.99 4718.08 4724.77 4732.76 4750.15 4755.48 4807.84 4828.10 4829.47 4833.84 4836.03 4838.28 4843.09 4860.98 4865.50 4881.45 4881.90 4897.46 4958.65 5208.78 5504.72 5752.66
0.625513
0.656031
0.656975
0.557906
-1918.603926
-1918.573407
-1918.572463
-1918.671532
3.322791D-04
MUNgauss
RevisionA2.0
retrievium
13-Apr-2020
DUDE Cc1ccccc1c2csc3c2c(=O)[nH]c(n3)C[NH+](Cc4ccccc4)C[C@@H](CN5CCOCC5)O C36207665
RHF
6-31G(d)
(6D,10F)
C1
505.227338
|X|Y|Z|
136.124361 76.159224 43.397365
76.625603
33
|36.858105|
|12.604085|36.858105|
|7.590750|13.725817|36.858105|
|5.016915|7.869550|13.748671|36.858105|
|4.417148|6.799626|7.951542|13.785321|36.858105|
|4.994488|7.889299|6.926612|7.980386|13.759259|36.858105|
|7.484743|13.618962|7.966120|6.864264|7.892916|13.715335|36.858105|
|6.378177|7.533098|5.038354|4.462881|5.064641|7.700756|12.745860|36.858105|
|4.953013|5.442693|4.059028|3.735416|4.251123|5.977080|7.635659|14.158631|36.858105|
|3.817396|3.829545|3.038991|2.821438|3.123096|4.014163|4.725047|7.350424|10.974749|388.023441|
|4.222262|4.129740|3.204495|2.919421|3.188945|4.106472|5.040215|8.119638|7.769013|78.838450|36.858105|
|5.469986|5.579376|4.052343|3.602982|3.945580|5.331254|7.239338|13.139658|8.293619|52.790541|13.967493|36.858105|
|5.136953|5.105425|3.927004|3.482186|3.686654|4.618286|5.847348|7.263983|5.133385|34.336944|7.869803|13.072287|36.858105|
|5.414680|5.591518|4.453182|3.909455|4.016208|4.802301|5.938538|6.092825|4.328103|27.315583|5.357138|7.959283|16.030038|73.516695|
|3.906743|3.735226|3.055354|2.771746|2.913699|3.488185|4.114730|5.039593|4.118821|31.224125|7.264427|8.029585|13.498629|15.089661|53.358707|
|3.548804|3.393800|2.874463|2.624778|2.719886|3.148779|3.612600|4.130089|3.427737|25.378755|5.259624|5.825033|9.353369|14.091722|25.937367|0.500000|
|3.391889|3.219517|2.658918|2.440546|2.587577|3.097688|3.588151|4.587357|4.109938|35.214997|8.508209|6.993005|7.799232|9.696892|19.253048|0.258035|36.858105|
|3.447074|3.292348|2.679309|2.465391|2.648309|3.239227|3.778935|5.185909|5.006489|50.014140|13.840931|7.801593|6.646677|8.368508|11.202120|0.164972|14.977039|53.358707|
|2.729488|2.586906|2.219429|2.063623|2.166135|2.504439|2.801124|3.364329|3.128658|26.520717|5.222426|4.499853|5.036761|7.246638|10.647651|0.204154|12.609603|10.801356|36.858105|
|2.440988|2.310217|1.996106|1.866465|1.962848|2.259760|2.503366|3.022591|2.963612|26.508997|4.730774|3.826565|3.890351|5.721421|7.019196|0.131220|7.757926|9.777541|12.766024|53.358707|
|2.527788|2.418249|2.071221|1.944030|2.067716|2.414083|2.673095|3.315604|3.333761|31.584516|5.581378|4.207813|4.038323|5.809316|6.988303|0.124176|8.028967|12.351375|9.483795|25.584736|0.500000|
|2.444116|2.244410|1.939775|1.789137|1.850393|2.108988|2.370140|2.833525|2.809388|24.902095|4.226411|3.482499|3.488769|5.239316|5.959491|0.112697|5.943638|7.948365|7.681541|17.079928|0.258935|36.858105|
|2.206011|2.041046|1.779530|1.653326|1.714060|1.943937|2.159632|2.569091|2.643416|23.888755|3.685682|3.013583|2.891840|4.417476|4.619290|0.087016|4.358937|6.411050|4.997385|10.308974|0.202480|12.645640|36.858105|
|2.291146|2.131200|1.844857|1.716477|1.791928|2.051142|2.282264|2.765329|2.953496|28.095319|4.028522|3.176538|2.901241|4.392968|4.450102|0.081642|4.174344|6.727438|4.310089|8.146614|0.188418|7.584022|13.679447|36.858105|
|2.034890|1.909067|1.676497|1.572191|1.639642|1.855518|2.034588|2.413074|2.617872|24.134235|3.259891|2.665402|2.429355|3.764466|3.615767|0.067392|3.226116|5.081781|3.306757|5.829095|0.131120|5.032862|7.916971|13.772802|36.858105|
|1.803089|1.693529|1.507624|1.419246|1.471534|1.642925|1.785069|2.068794|2.204375|19.409821|2.684220|2.272258|2.126191|3.354488|3.177312|0.060528|2.769847|4.162464|2.940458|5.110340|0.108640|4.445753|6.855869|7.936463|13.728280|36.858105|
|1.760784|1.647071|1.471202|1.382692|1.427132|1.585809|1.724164|1.982184|2.065846|17.843344|2.573920|2.209326|2.121194|3.363510|3.234370|0.062564|2.818761|4.080529|3.128084|5.523482|0.110930|5.025816|7.912185|6.868243|7.933517|13.760674|36.858105|
|1.918953|1.783517|1.581119|1.477912|1.524386|1.703073|1.867505|2.164331|2.219558|19.281851|2.906559|2.475947|2.414769|3.790342|3.792507|0.073497|3.389616|4.801699|3.939832|7.383929|0.139899|7.575397|13.713803|7.930800|6.875284|7.942211|13.741812|36.858105|
|2.060287|1.982238|1.751278|1.662442|1.751392|1.982974|2.140352|2.504064|2.471849|21.383905|3.566862|3.029964|3.106949|4.774091|5.330521|0.105067|5.110512|6.508942|7.625155|17.223207|0.255985|7.563792|6.163985|4.860766|3.864182|3.627789|4.070778|5.306342|36.858105|
|1.966637|1.938677|1.723185|1.661477|1.776970|2.017508|2.132173|2.490193|2.484180|21.491737|3.482568|2.962386|2.980490|4.601261|4.930049|0.096121|4.572890|6.095252|5.868757|10.356100|0.210479|5.023286|4.596699|4.144700|3.494553|3.242195|3.435875|4.055655|12.520128|36.858105|
|1.982686|1.959107|1.734002|1.673863|1.799600|2.056803|2.172585|2.570564|2.629788|23.503859|3.656449|3.017844|2.921620|4.471052|4.687967|0.088920|4.396452|6.335054|5.144583|9.494523|0.224068|4.916455|4.879081|4.707509|4.006411|3.609870|3.675654|4.202368|8.967941|17.496828|0.500000|
|1.703825|1.687140|1.525156|1.482427|1.578800|1.761555|1.835489|2.087387|2.083224|17.417435|2.727058|2.407584|2.442559|3.891243|3.910216|0.078361|3.389728|4.484667|4.174311|6.715755|0.132208|3.820449|3.668251|3.313477|2.973300|2.899788|3.120052|3.526624|7.563191|12.438845|0.245333|36.858105|
|1.627262|1.637144|1.491267|1.467296|1.577113|1.754140|1.796365|2.024360|2.028259|16.705615|2.561844|2.293276|2.307796|3.713844|3.590040|0.071750|3.020427|4.057033|3.482582|5.257877|0.108628|3.075656|2.986641|2.832071|2.605278|2.515432|2.615860|2.849599|5.038968|7.826345|0.192045|13.138894|53.358707|
|1.479144|1.491221|1.374562|1.358803|1.453025|1.594020|1.620370|1.791043|1.779924|14.273416|2.181559|2.003529|2.044327|3.357982|3.141827|0.063987|2.555013|3.375135|2.922583|4.238167|0.085491|2.588726|2.502407|2.357672|2.201201|2.164604|2.270251|2.446029|3.922080|5.153679|0.126624|7.844156|17.725013|36.858105|
|1.412404|1.440845|1.338322|1.336837|1.438668|1.569712|1.572762|1.721224|1.715839|13.554088|2.037065|1.893254|1.917714|3.179252|2.877467|0.058383|2.294705|3.066594|2.521263|3.575599|0.073672|2.220809|2.160368|2.086763|1.972006|1.924050|1.977759|2.095660|3.108797|3.965393|0.103458|5.072374|10.627894|12.531100|36.858105|
|1.375141|1.404627|1.304221|1.305025|1.408280|1.538608|1.537840|1.688453|1.708099|13.586888|1.992628|1.835555|1.824610|3.012056|2.703082|0.054128|2.171078|2.970540|2.341133|3.390641|0.071228|2.136976|2.130371|2.098277|2.018933|1.970527|1.993628|2.071880|2.898621|3.689472|0.102009|4.546060|9.211957|7.931402|13.636257|73.516695|
|1.484558|1.517673|1.397199|1.395374|1.514959|1.673947|1.677675|1.868626|1.911739|15.510708|2.252033|2.037210|1.992790|3.244753|2.953550|0.058249|2.416068|3.373895|2.579299|3.810896|0.082112|2.366157|2.383410|2.388265|2.295213|2.204802|2.197111|2.280612|3.236922|4.316847|0.125987|5.067696|10.619030|6.782434|8.208806|24.271284|36.858105|
|1.566029|1.580359|1.441163|1.422880|1.534918|1.707984|1.740556|1.965999|2.011156|16.722614|2.463965|2.183861|2.139928|3.438970|3.246174|0.063823|2.733265|3.817582|3.018518|4.664930|0.100215|2.837850|2.885658|2.843788|2.704665|2.610375|2.636953|2.768907|4.201696|6.049547|0.180073|7.835758|17.730994|7.937811|6.788852|14.110656|12.525584|36.858105|
|2.107916|2.110203|1.871880|1.815720|1.961100|2.242631|2.352489|2.747146|2.676448|22.640229|3.835059|3.334468|3.442030|5.286718|5.803459|0.113693|5.275842|6.667179|6.546190|9.163284|0.190277|4.399769|3.805726|3.544810|2.986016|2.724407|2.831557|3.298895|8.056026|13.649016|0.259404|7.931657|9.411957|4.930531|4.036195|6.435436|4.172360|5.198785|73.516695|
|17.552597|8.854026|6.079284|4.367489|3.959754|4.498126|6.436015|6.006087|4.532895|26.614289|4.476259|5.951198|6.251253|12.181982|6.335456|0.118444|3.853077|5.116154|3.064262|3.625266|0.075578|2.663593|2.343726|2.389868|2.090206|1.857582|1.835569|2.028621|2.222408|2.094946|0.058024|1.804081|2.326081|1.552751|1.471968|2.528564|1.531912|1.626507|4.018365|0.500000|
|17.561075|8.809813|5.760881|4.235287|3.943250|4.614658|6.822327|6.835506|5.753538|31.397999|4.660190|5.723806|4.893007|8.413161|5.248102|0.094913|3.506888|5.051585|2.799684|3.484704|0.074530|2.601141|2.377381|2.514750|2.231048|1.951827|1.885799|2.047792|2.136514|2.032020|0.057533|1.748468|2.263432|1.500188|1.428221|2.487275|1.520332|1.612433|3.825525|0.301317|0.500000|
|17.590887|8.870152|7.312197|4.779682|3.978096|4.182680|5.568100|4.724615|3.960750|22.653847|3.424867|4.177832|4.061046|7.752857|4.461485|0.085143|2.892670|3.966592|2.413580|2.971598|0.062221|2.212187|2.016839|2.082867|1.874594|1.680689|1.645631|1.781020|1.871263|1.782077|0.049791|1.563890|2.034493|1.369807|1.310355|2.269603|1.369830|1.440939|3.366682|0.302435|0.302140|0.500000|
|7.084568|8.945367|17.712974|8.944699|5.660067|4.979482|5.658047|4.094179|3.431798|19.152362|2.841464|3.481621|3.461240|6.985079|3.796107|0.074069|2.441777|3.319068|2.076761|2.552404|0.053565|1.845439|1.696026|1.747298|1.594917|1.444904|1.415464|1.518739|1.652938|1.613227|0.044943|1.437523|1.905384|1.297212|1.260061|2.180961|1.307665|1.351423|3.089804|0.160817|0.148453|0.226030|0.500000|
|4.102163|5.622769|8.925055|17.719743|8.917095|5.659769|4.947724|3.565035|3.097633|17.330426|2.508349|3.003185|2.955824|5.888561|3.310241|0.064926|2.160599|2.952481|1.864085|2.307930|0.048778|1.631396|1.514854|1.565886|1.444848|1.314772|1.283930|1.366717|1.527003|1.526926|0.042627|1.376303|1.859043|1.274508|1.258324|2.183800|1.305474|1.325535|2.953172|0.101709|0.098065|0.113980|0.216309|0.500000|
|3.535973|4.914410|5.645646|8.903732|17.725066|8.916736|5.627849|4.132398|3.652695|19.956020|2.829865|3.372626|3.186708|6.099752|3.552003|0.068363|2.350868|3.270840|2.004681|2.491399|0.053534|1.717065|1.601208|1.672224|1.542066|1.391710|1.349580|1.434477|1.656060|1.696941|0.047750|1.522460|2.089722|1.422908|1.421678|2.479126|1.495139|1.499519|3.331210|0.090205|0.089892|0.090566|0.124277|0.214106|0.500000|
|4.074705|5.628226|4.979567|5.665958|8.929922|17.714601|8.933949|7.196922|6.150159|30.274039|4.240874|5.244482|4.423761|7.806253|4.706355|0.086060|3.149321|4.555717|2.552109|3.161413|0.069739|2.132574|1.977771|2.099902|1.903801|1.680084|1.614943|1.729914|2.052635|2.126347|0.060635|1.852908|2.539061|1.686380|1.672730|2.927109|1.804005|1.826706|4.235914|0.105435|0.109152|0.096155|0.107970|0.124321|0.215366|0.500000|
|4.502796|5.080837|4.001314|3.776604|4.319822|5.831714|6.752013|8.813164|17.792038|55.340511|5.452424|5.712450|4.045735|6.404611|4.561305|0.080125|3.343116|5.377820|2.668166|3.498795|0.079538|2.467635|2.372179|2.660720|2.426683|2.063278|1.919700|2.029612|2.197637|2.221682|0.065523|1.899520|2.538857|1.651447|1.606003|2.863260|1.796498|1.869790|4.206171|0.110126|0.144702|0.104521|0.094314|0.087743|0.104524|0.166824|0.500000|
|2.706604|2.510938|2.171637|1.999780|2.063295|2.347493|2.642046|3.087115|2.841555|23.246878|4.418789|4.024367|4.669329|7.033622|9.573373|0.204817|8.837896|8.204496|17.606818|12.333482|0.185551|7.567622|4.755104|3.948306|3.084561|2.811699|3.058856|3.898730|6.363332|4.723603|0.115446|3.663985|4.161119|2.658020|2.296710|3.779848|2.297888|2.660765|8.898810|0.085675|0.076488|0.067338|0.057197|0.050486|0.052925|0.065358|0.068174|0.500000|
|2.513320|2.443256|2.130011|2.012963|2.130931|2.445917|2.667105|3.131390|2.900057|23.938519|4.541760|4.078389|4.650803|6.946650|9.379919|0.194349|8.973914|8.530852|17.683070|12.340753|0.208081|5.662732|4.143669|3.656163|2.934386|2.659596|2.825608|3.456102|7.591516|6.595197|0.148870|4.701499|5.384883|3.316799|2.832325|4.564687|2.809397|3.280324|15.281403|0.077742|0.070555|0.062122|0.055219|0.050769|0.055366|0.069996|0.069491|0.300052|0.500000|
|2.802378|2.514543|2.138048|1.942917|1.996909|2.292906|2.635928|3.198733|3.140324|27.843036|4.905074|4.013756|3.994804|5.886046|6.813022|0.124982|6.817873|9.220432|7.523447|12.419209|0.221607|17.649869|8.875643|6.948627|4.677467|3.990443|4.269647|5.791199|5.596065|4.182811|0.115446|3.245659|3.710581|2.327273|2.041140|3.500096|2.175120|2.540787|6.980459|0.085797|0.083821|0.069788|0.056497|0.048875|0.050921|0.063706|0.075544|0.213926|0.147919|0.500000|
|2.280796|2.090103|1.830254|1.689742|1.733565|1.949042|2.175420|2.533404|2.475214|21.029860|3.540679|3.068790|3.183793|4.925211|5.438051|0.107968|5.026381|6.286567|6.870472|12.368091|0.182063|17.623287|8.833211|5.587972|4.181442|3.973532|4.752250|7.247801|7.121895|4.592643|0.118832|3.712994|4.019949|2.551860|2.168909|3.666800|2.240112|2.675198|7.194873|0.069484|0.066470|0.058076|0.048782|0.043105|0.044836|0.054425|0.061091|0.217600|0.149219|0.301007|0.500000|
|2.579102|2.398715|2.042262|1.891500|1.987010|2.311437|2.605026|3.258310|3.544408|36.123438|5.096622|3.790913|3.328685|4.921176|5.044784|0.089698|4.851126|8.564099|4.621143|8.294783|0.209506|7.019625|8.877105|17.697543|8.937186|5.647533|4.948350|5.636092|4.599987|4.080841|0.129547|3.180277|3.791924|2.311745|2.074189|3.702767|2.385965|2.791513|6.524452|0.074505|0.079726|0.064134|0.053257|0.047497|0.051146|0.065900|0.086927|0.114118|0.107179|0.202211|0.141021|0.500000|
|2.037131|1.924269|1.690778|1.590853|1.665209|1.887422|2.061376|2.448103|2.720566|25.283281|3.226603|2.640584|2.357206|3.663369|3.423533|0.063437|3.001812|4.818580|2.970166|5.005846|0.114893|4.103284|5.638601|8.935327|17.732261|8.905946|5.644640|4.954407|3.320690|3.136213|0.100692|2.696988|3.316166|2.069751|1.888219|3.472716|2.231875|2.574063|4.900235|0.057355|0.062511|0.052149|0.044564|0.040588|0.043568|0.053990|0.071053|0.076537|0.074190|0.110513|0.096221|0.216030|0.500000|
|1.670427|1.577195|1.415208|1.338336|1.386593|1.537959|1.658342|1.900795|2.035333|17.600274|2.387848|2.052507|1.917815|3.056855|2.824032|0.054057|2.412621|3.608890|2.529275|4.239889|0.090216|3.554527|4.944147|5.647910|8.912517|17.730766|8.922789|5.648655|3.062238|2.827407|0.087130|2.602250|3.144813|2.017238|1.815806|3.338972|2.090916|2.435472|4.291597|0.047444|0.050142|0.043534|0.037763|0.034587|0.036585|0.043714|0.053620|0.067428|0.064589|0.090812|0.090467|0.124270|0.214845|0.500000|
|1.612024|1.512164|1.362920|1.285185|1.322352|1.457140|1.574022|1.785195|1.850457|15.632082|2.253460|1.971861|1.911646|3.069556|2.896604|0.056704|2.471093|3.515446|2.748868|4.672184|0.092573|4.098235|5.637715|4.950791|5.642505|8.913211|17.732620|8.922694|3.561522|3.063071|0.089266|2.899811|3.338374|2.175282|1.897756|3.402117|2.078788|2.473477|4.532784|0.046616|0.047638|0.042162|0.036579|0.033324|0.034870|0.041156|0.048129|0.075665|0.070272|0.098594|0.113074|0.107469|0.124085|0.214903|0.500000|
|1.841885|1.711020|1.526952|1.428050|1.466542|1.626966|1.778783|2.035161|2.054688|17.411134|2.677246|2.334069|2.330829|3.702003|3.696725|0.073169|3.239907|4.406450|3.902202|7.010504|0.125453|7.003556|8.889654|5.634839|4.951660|5.651843|8.931644|17.695635|5.339685|3.936656|0.107863|3.542070|3.835845|2.468140|2.091174|3.624626|2.205799|2.671135|5.736941|0.054475|0.054008|0.047735|0.040917|0.036822|0.038394|0.045742|0.052235|0.111384|0.096425|0.148205|0.221572|0.123788|0.107523|0.124306|0.215935|0.500000|
|1.930680|1.845921|1.638649|1.553956|1.628883|1.832313|1.976846|2.298816|2.304302|19.979398|3.194770|2.716353|2.734084|4.249625|4.524756|0.088974|4.207819|5.616317|5.666258|12.374591|0.206492|7.585996|7.333953|5.387882|4.381637|4.296635|5.088759|6.930954|17.671622|8.895949|0.218201|6.861358|6.270654|3.670119|2.919754|4.954213|3.103101|4.073239|10.275411|0.057363|0.056003|0.049114|0.043198|0.039812|0.042860|0.052519|0.057607|0.142439|0.149333|0.148979|0.203540|0.131386|0.100944|0.098594|0.122124|0.194605|0.500000|
|2.002875|1.923816|1.713171|1.625985|1.701807|1.908071|2.054698|2.359784|2.287292|19.126269|3.227208|2.850344|3.027439|4.748833|5.257819|0.108313|4.766137|5.700910|7.469402|12.362723|0.182635|6.423458|5.010945|3.962441|3.252186|3.131499|3.568287|4.589297|17.618400|8.786949|0.174031|6.885018|6.392341|3.910995|3.065158|4.935064|2.992579|3.760427|12.694195|0.060527|0.057010|0.050837|0.045151|0.041668|0.044751|0.054484|0.056698|0.192567|0.223889|0.139478|0.192584|0.105064|0.078784|0.074921|0.089754|0.137202|0.300656|0.500000|
|1.617707|1.591447|1.441614|1.397716|1.481085|1.645707|1.719509|1.951380|1.967748|16.513852|2.527728|2.223971|2.231007|3.566345|3.523935|0.070335|3.048817|4.114511|3.693530|6.174698|0.121773|3.761902|3.817037|3.424232|3.160214|3.181420|3.478128|3.847583|6.802196|8.777611|0.214061|17.464715|12.205168|6.482480|4.453367|7.541307|4.696087|7.349651|10.132001|0.047357|0.046366|0.041467|0.037910|0.036142|0.039668|0.047884|0.050222|0.092506|0.109808|0.087609|0.102283|0.088478|0.078742|0.079539|0.090924|0.107446|0.201948|0.167890|0.500000|
|1.673423|1.652177|1.500684|1.456653|1.542043|1.708545|1.781793|2.003768|1.971338|16.160619|2.572067|2.318375|2.407658|3.882574|3.892528|0.079912|3.297565|4.208963|4.179999|6.350417|0.118874|3.680078|3.404824|3.001984|2.681383|2.643465|2.898565|3.322264|7.104159|8.932474|0.174464|17.567073|12.550290|7.707643|4.853362|7.270016|4.239315|5.732531|12.621450|0.049548|0.047344|0.042830|0.039454|0.037682|0.041296|0.049572|0.049924|0.105360|0.134501|0.087332|0.103473|0.080127|0.067458|0.066102|0.075936|0.095966|0.173988|0.213217|0.301472|0.500000|
|1.393014|1.396079|1.290067|1.271955|1.352289|1.476715|1.505933|1.659592|1.657081|13.287865|2.009660|1.844549|1.875167|3.089806|2.868887|0.058453|2.332819|3.099390|2.672584|3.945447|0.079000|2.483650|2.446979|2.292681|2.173718|2.179396|2.305707|2.452121|3.668698|4.543737|0.114392|6.991635|12.249640|17.460738|8.884212|12.539972|5.866384|7.034025|7.293624|0.040538|0.039344|0.036013|0.033974|0.033237|0.036766|0.043170|0.042929|0.068665|0.082243|0.061676|0.068686|0.061532|0.056576|0.056829|0.062249|0.069242|0.099472|0.101865|0.186494|0.193464|0.500000|
|1.503372|1.513374|1.397143|1.378975|1.469359|1.607368|1.637154|1.800096|1.766627|14.026484|2.183663|2.028826|2.108212|3.485589|3.273406|0.067727|2.629753|3.390773|3.059830|4.302089|0.084838|2.614425|2.463016|2.285847|2.106943|2.069836|2.194135|2.401243|3.984624|5.004275|0.117037|7.199883|12.435045|17.568529|8.891318|10.178100|5.050620|5.710212|8.990150|0.044120|0.042105|0.038697|0.036689|0.035958|0.039909|0.047005|0.045348|0.078148|0.098678|0.065473|0.072684|0.062466|0.054776|0.053313|0.058451|0.068268|0.100986|0.115885|0.159000|0.235190|0.300463|0.500000|
|1.319916|1.345491|1.258122|1.258617|1.348020|1.458294|1.458107|1.579934|1.569918|12.256820|1.838003|1.726369|1.758341|2.944651|2.622280|0.053618|2.064240|2.743427|2.262892|3.179138|0.064871|2.014057|1.959816|1.886066|1.793652|1.765750|1.822763|1.921755|2.734039|3.324193|0.086559|4.172895|7.673427|8.858163|17.624957|16.914288|5.894065|5.052561|5.993142|0.038188|0.036958|0.034196|0.033039|0.033071|0.037101|0.042952|0.041017|0.058203|0.070089|0.051675|0.055212|0.051901|0.047756|0.046578|0.049054|0.053687|0.072127|0.076180|0.105578|0.115972|0.217302|0.210654|0.500000|
|1.479666|1.521523|1.413794|1.419079|1.536718|1.679746|1.671694|1.825885|1.808661|14.178138|2.147588|2.011259|2.046250|3.399106|3.059851|0.062136|2.416474|3.212159|2.620362|3.626702|0.075193|2.224155|2.131979|2.070605|1.936891|1.864939|1.906185|2.035135|3.079969|3.951101|0.102640|4.699014|9.508162|8.868109|17.499822|16.551709|7.300833|5.901303|7.649998|0.042871|0.041390|0.038002|0.036819|0.037047|0.042297|0.050005|0.046892|0.065766|0.082938|0.057376|0.060006|0.057942|0.051744|0.048712|0.050431|0.056218|0.078531|0.084540|0.110707|0.126027|0.173901|0.217085|0.300463|0.500000|
|1.425610|1.457919|1.345460|1.345821|1.460785|1.609792|1.609642|1.788961|1.850817|15.009502|2.129657|1.924606|1.860879|3.035754|2.723464|0.053444|2.221777|3.146880|2.336609|3.475881|0.075457|2.209658|2.268218|2.309987|2.266264|2.184273|2.145414|2.184399|2.888391|3.692968|0.111129|4.170393|7.671044|5.050282|5.892706|16.922507|17.622549|8.857978|6.239959|0.040602|0.040709|0.036647|0.035017|0.035042|0.040139|0.048215|0.048765|0.058257|0.069327|0.056764|0.057910|0.063976|0.061983|0.058298|0.056609|0.058216|0.078554|0.073746|0.113024|0.098186|0.131616|0.110565|0.132327|0.147908|0.500000|
|1.567174|1.617171|1.487000|1.492998|1.635277|1.815768|1.805612|2.013860|2.055249|16.594709|2.417486|2.195083|2.142237|3.482676|3.155426|0.061954|2.565821|3.588922|2.687938|3.883987|0.084693|2.376863|2.356068|2.379926|2.257178|2.130626|2.109985|2.211312|3.209164|4.313957|0.125794|4.692416|9.492652|5.891279|7.294433|16.553833|17.497454|8.863376|7.955007|0.044890|0.044463|0.039981|0.038439|0.038691|0.044956|0.054874|0.053497|0.065786|0.082132|0.061421|0.062037|0.067257|0.061360|0.055853|0.054993|0.059216|0.083325|0.082451|0.115636|0.111180|0.134465|0.132180|0.147886|0.218153|0.300480|0.500000|
|1.671412|1.685180|1.524106|1.500322|1.624699|1.826017|1.870081|2.144225|2.221744|18.945803|2.755960|2.388413|2.297220|3.641704|3.480054|0.067261|2.992317|4.300823|3.250888|5.169367|0.115509|3.110281|3.216784|3.255643|3.087623|2.908501|2.874496|3.012542|4.525666|6.694426|0.231165|7.156521|12.374692|5.698175|5.049190|10.190622|8.906413|17.564626|9.897663|0.048092|0.048160|0.042490|0.039548|0.038622|0.043913|0.054480|0.057151|0.078137|0.096285|0.077328|0.079346|0.089492|0.082061|0.074759|0.073419|0.078780|0.122098|0.107271|0.189454|0.143070|0.142712|0.127284|0.110545|0.132177|0.211501|0.217044|0.500000|
|1.469942|1.473499|1.348429|1.327638|1.422082|1.572258|1.607723|1.805902|1.852627|15.348325|2.240336|1.992467|1.953318|3.157011|2.953436|0.058330|2.475991|3.457123|2.751062|4.309137|0.091095|2.717945|2.830882|2.770090|2.697593|2.677234|2.725897|2.804375|3.912833|5.172007|0.152862|6.996993|12.278525|7.051576|5.878320|12.557110|8.879825|17.455833|7.583895|0.042344|0.042122|0.037791|0.035314|0.034481|0.038576|0.046377|0.048146|0.068750|0.081502|0.067149|0.072027|0.073930|0.070967|0.070162|0.072187|0.075521|0.110641|0.098238|0.216312|0.148465|0.207311|0.143124|0.131800|0.134738|0.217126|0.173812|0.300870|0.500000|
|1.969864|1.997437|1.791179|1.757642|1.910105|2.168868|2.234049|2.569144|2.517050|20.883994|3.411999|3.032446|3.105505|4.871834|5.013123|0.099070|4.313083|5.598052|4.973122|6.888809|0.145726|3.626305|3.267082|3.113119|2.711115|2.499733|2.572130|2.911349|6.011453|9.991981|0.220214|7.965702|11.720345|5.880955|4.896184|7.612885|4.995997|6.068552|35.466270|0.058158|0.055625|0.049407|0.046153|0.044878|0.051208|0.064581|0.062610|0.112157|0.173113|0.091439|0.093982|0.089238|0.070618|0.062556|0.065217|0.079180|0.132267|0.154231|0.155091|0.193959|0.127754|0.164426|0.109237|0.150516|0.111736|0.154364|0.173044|0.130438|0.500000|
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