Version2.0
2020-01-26T20:31:39Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
18-Nov-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCCOc1cccc(c1)[C@@H]2c3c(n[nH]c3C(=O)N2[C@@H]4CCS(=O)(=O)C4)c5cc(c(cc5O)C)C C38702262
RHF
6-31G(d)
(6D,7F)
CCCCOc1cccc(c1)[C@@H]2c3c(n[nH]c3C(=O)N2[C@@H]4CCS(=O)(=O)C4)c5cc(c(cc5O)C)C
C01[X(C27H31N3O5S1)]
195
C1
606
CCCCOc1cccc(c1)[C@H]1N([C@@H]2CCS(=O)(=O)C2)C(=O)c2c1c(n[nH]2)c1cc(C)c(cc1O)C
CCCCOc1cccc(c1)[C@H]1N([C@@H]2CCS(=O)(=O)C2)C(=O)c2c1c(n[nH]2)c1cc(C)c(cc1O)C
CCCCOc1cccc(c1)[C@H]2N([C@@H]3CC[S](=O)(=O)C3)C(=O)c4[nH]nc(c5cc(C)c(C)cc5O)c24
InChIKey=PGQPCJKTWJLSGP-NIYFSFCBSA-N
InChI=1S/C27H31N3O5S/c1-4-5-10-35-20-8-6-7-18(14-20)26-23-24(21-12-16(2)17(3)13-22(21)31)28-29-25(23)27(32)30(26)19-9-11-36(33,34)15-19/h6-8,12-14,19,26,31H,4-5,9-11,15H2,1-3H3,(H,28,29)/t19-,26-/m1/s1
InChI=1/C27H31N3O5S/c1-4-5-10-35-20-8-6-7-18(14-20)26-23-24(21-12-16(2)17(3)13-22(21)31)28-29-25(23)27(32)30(26)19-9-11-36(33,34)15-19/h6-8,12-14,19,26,31H,4-5,9-11,15H2,1-3H3,(H,28,29)/t19-,26-/m1/s1/f/h29H
CCCCOc1cccc(c1)[C@@H]2c3c(n[nH]c3C(=O)N2[C@@H]4CCS(=O)(=O)C4)c5cc(c(cc5O)C)C
C01[X(C27H31N3O5S1)]
195
C01
606
CCCCOc1cccc(c1)[C@H]1N([C@@H]2CCS(=O)(=O)C2)C(=O)c2c1c(n[nH]2)c1cc(C)c(cc1O)C
CCCCOc1cccc(c1)[C@H]1N([C@@H]2CC[S@](=O)(C2)O)C(=O)[C@H]2[C@@H]1[C@H](NN2)c1cc(C)c(cc1O)C
CCCCOc1cccc(c1)[C@@H]2[C@@H]3[C@@H](NN[C@@H]3c4cc(C)c(C)cc4O)C(=O)N2[C@@H]5CC[S](O)(=O)C5
InChIKey=PQJJKFILHIMPBK-CVFUMVCUSA-N
InChI=1S/C27H36N3O5S/c1-4-5-10-35-20-8-6-7-18(14-20)26-23-24(21-12-16(2)17(3)13-22(21)31)28-29-25(23)27(32)30(26)19-9-11-36(33,34)15-19/h6-8,12-14,19,23-26,28-29,31H,4-5,9-11,15H2,1-3H3,(H,33,34)/t19-,23+,24-,25-,26-/m1/s1
InChI=1/C27H36N3O5S/c1-4-5-10-35-20-8-6-7-18(14-20)26-23-24(21-12-16(2)17(3)13-22(21)31)28-29-25(23)27(32)30(26)19-9-11-36(33,34)15-19/h6-8,12-14,19,23-26,28-29,31H,4-5,9-11,15H2,1-3H3,(H,33,34)/t19-,23+,24-,25-,26-/m1/s1/f/h33H
4108.0473651087
-1975.5915245
1-A
22751.5083
135
471
606
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
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10.52854
3.8745 3.0541 1.5994
5.1862
|XX|YY|ZZ|XY|XZ|YZ|
-278.6032 -203.7814 -207.9825 2.1886 -10.0516 -8.1563
|XX|YY|ZZ|XY|XZ|YZ|
-48.4808 26.3410 22.1399 2.1886 -10.0516 -8.1563
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
266.6438 59.0568 -12.7761 14.6254 120.7029 95.7228 -59.9038 -9.8237 -26.6348 44.0672
|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|
9.5678 13.0452 19.0643 24.1474 36.9700 42.6978 45.7167 53.7365 62.3446 65.5525 73.1136 95.4831 100.5686 123.9342 128.9351 134.8337 153.2412 156.2489 164.2753 174.7790 198.2194 200.2628 218.3861 237.8067 253.3857 259.1785 264.3153 272.7140 278.6005 294.5314 316.7119 320.8150 339.0221 351.6937 363.9450 382.5808 389.6206 409.8956 422.5887 439.4011 443.1190 448.3428 494.1104 506.9870 508.9471 514.1951 526.7648 534.3281 541.8271 591.4714 600.9447 625.5149 639.9075 656.8733 662.3992 677.0406 685.5332 694.3484 722.7565 743.5778 767.5255 779.3064 781.0771 800.7534 802.5144 813.7818 825.1616 845.2866 853.6517 871.3761 874.2069 886.3137 891.7674 899.1234 923.0198 978.2407 981.0014 984.9445 1001.8977 1002.6435 1006.0578 1010.0715 1028.7186 1042.6141 1050.9686 1067.5351 1080.4424 1083.4523 1104.2674 1107.7914 1108.4875 1110.7734 1127.7414 1145.9759 1156.0740 1176.5720 1180.7036 1184.7825 1198.9544 1208.1262 1209.9227 1233.6682 1236.5637 1238.9689 1240.4574 1249.2520 1250.7988 1277.2692 1289.0569 1306.0463 1321.7341 1329.6789 1331.8905 1336.9868 1368.0038 1373.9466 1379.3947 1392.6747 1404.5807 1422.9370 1431.5502 1432.6465 1438.7242 1439.5998 1445.8095 1449.0543 1449.6444 1450.9216 1468.9545 1490.6268 1494.8820 1502.7601 1529.7545 1532.6866 1558.5428 1566.3530 1568.2512 1576.2176 1588.2932 1600.1735 1605.6568 1609.6231 1613.7512 1624.6853 1625.6397 1631.8237 1636.7498 1639.8801 1641.7231 1643.6155 1644.1789 1648.2214 1654.5667 1655.7138 1664.1837 1680.1209 1687.5304 1722.0343 1760.2930 1782.6859 1788.8334 1814.7021 1840.3501 1972.9063 3188.2467 3196.5377 3200.3853 3203.1456 3204.3876 3212.8405 3214.4944 3229.2793 3235.2803 3243.2352 3253.9407 3254.3606 3258.3625 3267.9078 3269.7918 3275.8257 3278.1618 3279.5543 3286.7677 3289.6229 3316.4355 3343.3846 3358.1392 3368.2258 3372.8040 3382.5927 3388.6528 3402.9713 3412.6667 3923.4093 3988.7397
4.8498 4.8575 5.7587 6.9412 4.4678 3.4177 5.0300 3.7837 2.6205 3.4714 3.7561 5.1534 4.2503 4.4320 2.9005 1.0712 3.5701 2.2343 2.1539 5.8162 2.9571 1.9282 4.5074 4.3158 3.8398 4.4365 1.2570 3.5299 7.0430 6.6047 4.3381 2.6784 4.5437 4.9229 4.6855 4.3294 4.0485 5.3046 6.4888 4.1539 3.2379 5.7125 3.4299 1.6399 5.4709 3.5264 3.1489 2.9704 4.2479 1.1136 3.9242 8.0207 4.7157 5.6462 5.7931 4.7722 6.1128 3.7050 4.5247 7.4635 2.8190 4.2628 3.5293 1.0905 5.8321 3.0304 5.5947 5.6668 4.3499 1.6116 5.3614 1.2763 3.3658 1.4899 5.5015 2.2407 2.7272 1.4048 1.3859 1.4768 1.5470 1.4637 3.2396 1.1436 3.1681 3.2564 5.8611 2.9666 2.9796 2.0229 1.3395 1.5384 1.5781 2.1630 1.4312 2.7686 1.5774 3.1117 4.2645 1.7081 2.1326 2.7058 2.2613 2.8654 3.6661 3.3249 2.7897 3.9529 1.6789 1.6588 1.8090 1.6046 1.8656 1.7065 1.7566 1.2844 1.8608 1.5631 2.0326 1.3287 3.4645 2.0750 2.6067 2.1892 2.5829 1.1371 2.1798 1.0666 1.5838 1.6167 1.6915 1.3536 2.7492 1.3927 1.6758 1.7235 1.2856 1.2313 1.5321 1.4489 2.1003 1.0878 1.1937 2.8093 1.0463 2.4813 1.0603 1.0617 1.3058 1.0899 1.0418 1.4623 1.1034 1.0998 2.0855 1.1829 3.0570 4.8880 5.7230 7.2503 5.4497 5.6499 5.8980 12.0659 1.0592 1.0393 1.0420 1.0537 1.0385 1.0910 1.0720 1.0858 1.1069 1.1018 1.1016 1.0655 1.1067 1.1027 1.1058 1.0861 1.0614 1.1005 1.0593 1.1014 1.1042 1.1088 1.1109 1.0887 1.0921 1.0922 1.0952 1.0898 1.0937 1.0832 1.0663
0.0003 0.0005 0.0012 0.0024 0.0036 0.0037 0.0062 0.0064 0.0060 0.0088 0.0118 0.0277 0.0253 0.0401 0.0284 0.0115 0.0494 0.0321 0.0342 0.1047 0.0685 0.0456 0.1267 0.1438 0.1453 0.1756 0.0517 0.1547 0.3221 0.3376 0.2564 0.1624 0.3077 0.3588 0.3657 0.3734 0.3621 0.5251 0.6827 0.4725 0.3746 0.6765 0.4934 0.2483 0.8349 0.5493 0.5148 0.4997 0.7348 0.2295 0.8350 1.8490 1.1377 1.4354 1.4976 1.2888 1.6926 1.0524 1.3926 2.4313 0.9784 1.5253 1.2686 0.4120 2.2130 1.1824 2.2444 2.3856 1.8676 0.7210 2.4141 0.5907 1.5770 0.7096 2.7616 1.2634 1.5464 0.8030 0.8197 0.8747 0.9226 0.8799 2.0199 0.7324 2.0617 2.1865 4.0312 2.0518 2.1407 1.4627 0.9697 1.1183 1.1825 1.6737 1.1270 2.2581 1.2956 2.5735 3.6118 1.4689 1.8394 2.4263 2.0373 2.5915 3.3236 3.0572 2.5714 3.7995 1.6437 1.6671 1.8620 1.6715 1.9498 1.7972 1.9369 1.4285 2.0861 1.7863 2.3626 1.5850 4.1832 2.5093 3.1790 2.6731 3.1811 1.4067 2.6989 1.3229 2.0135 2.1165 2.2271 1.8010 3.7906 1.9276 2.3983 2.4914 1.8629 1.8023 2.2772 2.1859 3.1903 1.6605 1.8315 4.3690 1.6291 3.8930 1.6736 1.6822 2.0737 1.7347 1.6593 2.3406 1.7797 1.7763 3.4029 1.9673 5.1291 8.5401 10.4483 13.5756 10.2746 10.9622 11.7695 27.6708 6.3433 6.2569 6.2884 6.3695 6.2825 6.6349 6.5261 6.6715 6.8263 6.8285 6.8724 6.6485 6.9228 6.9384 6.9658 6.8667 6.7203 6.9739 6.7424 7.0221 7.1553 7.3026 7.3808 7.2770 7.3198 7.3629 7.4095 7.4353 7.5050 9.8237 9.9957
0.2513 0.5994 0.5610 4.7482 0.8599 1.2974 0.0396 1.0149 0.0864 0.7544 0.0421 0.8172 0.1099 1.7184 1.8018 0.0532 0.3477 2.0604 1.8830 1.6619 2.1196 0.2510 0.4118 1.8305 0.0453 1.0720 0.0129 1.2329 6.6220 0.7915 3.8000 1.3981 3.6837 2.0087 4.5004 7.4896 1.4479 9.0357 10.7898 3.2138 1.5149 26.3997 23.8261 72.1208 8.0987 0.8817 19.1424 1.9277 3.0915 128.8522 4.2471 41.1483 3.6849 5.2260 0.7557 6.5246 2.2184 13.0838 0.5807 7.3043 3.3273 15.6925 4.9981 4.3507 9.8256 23.5544 27.4153 33.2996 8.0145 18.5800 21.1179 1.5699 44.9053 20.4273 3.0183 11.0859 33.6983 21.6872 7.3617 23.4377 8.9573 15.9285 15.4381 0.5635 7.6591 65.1407 1.4046 16.9428 1.5043 4.6481 0.2205 5.0076 0.8631 0.0117 5.0315 19.6434 0.1221 101.2163 16.2365 4.3367 103.0197 19.8988 182.2277 45.5647 58.9957 95.0759 21.2396 30.1232 63.7455 2.7350 12.9811 10.2836 35.2535 5.5003 34.5905 1.7142 65.1246 8.0109 50.7357 18.6425 74.3331 26.9430 144.1590 226.8073 239.7618 0.9869 45.5096 4.1348 23.2802 70.8626 126.9617 28.4985 183.1716 6.4070 65.9004 56.5876 1.0798 3.0801 94.3860 19.6327 28.7258 2.2684 12.5570 85.6146 0.4750 23.6969 0.3856 10.6431 5.9998 1.5931 5.5310 23.0351 8.9096 2.7037 98.6929 0.2445 45.2740 3.5488 94.7217 99.3775 123.3398 92.5698 89.4783 649.8463 19.4422 26.8991 28.7604 32.1564 56.5997 16.8291 33.9956 15.4577 6.0637 22.0705 33.0381 22.5727 1.2960 61.1973 142.4812 4.2687 5.7599 34.2869 0.4359 21.7730 4.2336 1.5174 0.4271 9.3751 3.5760 14.0040 12.7357 11.3754 11.8463 217.6865 335.0805
1.0459 3.6330 2.0634 0.1021 1.6621 2.1549 0.5038 0.2287 0.4708 0.1081 0.6540 1.3373 0.8341 1.4868 0.7137 0.1158 0.6942 0.3777 0.3439 1.3197 0.7505 1.1281 1.6927 2.9431 0.4213 4.7779 0.3977 1.8607 1.5043 2.4117 1.8732 0.3443 0.9090 0.7984 0.4796 0.5356 1.8129 1.0268 1.4726 4.1562 0.7973 1.9306 1.0371 0.2958 6.5439 1.5240 3.4287 0.4482 0.7150 0.9980 2.7049 3.0305 2.1159 1.3721 1.0354 2.0584 3.8855 0.4388 1.6618 2.4780 1.6564 2.3766 23.5416 0.2586 31.2135 2.0757 3.4161 4.3010 4.5529 3.8049 4.6703 0.1170 3.0389 1.1503 6.9241 4.3963 9.8061 3.0503 3.1230 1.7308 0.9353 0.5570 9.0904 0.2212 2.1696 2.3215 26.4918 9.6276 3.4920 10.9520 0.6630 2.8929 0.6191 12.1331 1.4075 4.2062 0.2932 4.0098 3.7993 1.9864 3.4852 24.8239 9.7332 4.2509 2.0156 5.5093 5.8782 1.8594 1.5971 0.9851 4.2088 3.2244 1.5433 3.9410 1.5780 2.1586 4.3636 2.3159 30.1593 0.4444 19.7185 19.8452 10.4639 14.3003 3.0551 2.3951 15.4089 31.9895 12.1955 6.5271 12.2487 4.2980 53.8791 0.9172 15.8902 67.7614 1.3698 14.5753 3.7660 28.6783 11.7470 15.3232 3.0905 45.2388 26.6120 113.1057 34.6303 13.6242 59.5585 1.6773 20.1296 8.2365 6.6385 4.6130 0.3785 8.2418 39.3441 19.2538 57.5244 14.6628 15.5652 14.2205 178.9119 39.7009 29.3815 60.1116 20.9752 175.8941 250.7303 102.9203 65.5627 33.5007 37.6126 53.1973 101.2968 54.2271 19.5974 107.1672 23.3679 32.7522 121.0377 37.5629 45.5381 83.1827 23.5328 76.3989 28.2680 46.5769 49.2794 119.2064 68.5480 107.4213 116.7782 119.7627 64.2278
0.7421 0.7253 0.7498 0.6973 0.7418 0.7498 0.7319 0.5321 0.7160 0.7493 0.7498 0.7492 0.5808 0.7019 0.7200 0.6183 0.6534 0.4926 0.6045 0.5005 0.1990 0.3423 0.6792 0.3243 0.2788 0.4056 0.6968 0.5979 0.3463 0.6563 0.5251 0.0663 0.7320 0.4906 0.6098 0.6160 0.3712 0.6443 0.2648 0.6665 0.6879 0.7429 0.7494 0.6686 0.3228 0.4910 0.7379 0.7464 0.1323 0.7486 0.7390 0.6853 0.6011 0.5887 0.7040 0.6606 0.6171 0.3466 0.2628 0.1712 0.2162 0.0588 0.0616 0.2874 0.1704 0.1902 0.6638 0.1777 0.1759 0.3620 0.5592 0.3737 0.6276 0.4808 0.0649 0.6461 0.0507 0.7425 0.5792 0.5955 0.3613 0.5575 0.1743 0.5867 0.5496 0.3158 0.0595 0.5555 0.7017 0.7334 0.7449 0.7166 0.3879 0.6554 0.6710 0.7493 0.4875 0.6832 0.5362 0.3487 0.6268 0.2260 0.2972 0.7289 0.3273 0.5618 0.4163 0.6293 0.7409 0.7486 0.4739 0.5448 0.5956 0.6315 0.7301 0.7496 0.7113 0.6849 0.6064 0.6106 0.5216 0.2072 0.4881 0.7405 0.2206 0.7497 0.1963 0.7432 0.4721 0.1838 0.6946 0.6416 0.3304 0.7385 0.2725 0.2789 0.7472 0.4644 0.7401 0.3693 0.7268 0.6709 0.6949 0.2058 0.7495 0.2781 0.7082 0.5902 0.3959 0.5745 0.7500 0.1373 0.7260 0.6590 0.1489 0.6655 0.2251 0.2368 0.4503 0.2249 0.7133 0.7396 0.4674 0.1443 0.3156 0.0640 0.1102 0.0417 0.0329 0.5384 0.2401 0.1705 0.7488 0.7498 0.7496 0.3483 0.7500 0.6097 0.7464 0.2978 0.0755 0.7386 0.0993 0.7181 0.7227 0.6676 0.7305 0.6676 0.3169 0.3045 0.2297 0.3027 0.1914 0.2493 0.1682
0.8520 0.8408 0.8570 0.8216 0.8518 0.8570 0.8452 0.6946 0.8345 0.8567 0.8570 0.8566 0.7348 0.8248 0.8372 0.7641 0.7904 0.6601 0.7535 0.6672 0.3319 0.5100 0.8090 0.4897 0.4360 0.5772 0.8213 0.7483 0.5144 0.7925 0.6886 0.1243 0.8453 0.6583 0.7576 0.7624 0.5414 0.7837 0.4188 0.7999 0.8151 0.8525 0.8568 0.8014 0.4881 0.6586 0.8492 0.8548 0.2338 0.8562 0.8499 0.8133 0.7508 0.7411 0.8263 0.7956 0.7632 0.5148 0.4162 0.2924 0.3555 0.1111 0.1160 0.4465 0.2911 0.3197 0.7979 0.3017 0.2992 0.5316 0.7173 0.5441 0.7712 0.6494 0.1218 0.7850 0.0966 0.8522 0.7336 0.7465 0.5308 0.7159 0.2969 0.7395 0.7094 0.4800 0.1123 0.7142 0.8247 0.8462 0.8538 0.8349 0.5590 0.7919 0.8031 0.8567 0.6555 0.8118 0.6981 0.5170 0.7706 0.3687 0.4583 0.8432 0.4932 0.7194 0.5879 0.7725 0.8512 0.8562 0.6430 0.7054 0.7466 0.7742 0.8440 0.8569 0.8313 0.8130 0.7550 0.7583 0.6856 0.3433 0.6560 0.8509 0.3614 0.8570 0.3282 0.8527 0.6414 0.3105 0.8198 0.7817 0.4967 0.8496 0.4282 0.4361 0.8553 0.6342 0.8506 0.5394 0.8418 0.8030 0.8200 0.3413 0.8568 0.4352 0.8292 0.7423 0.5673 0.7297 0.8571 0.2414 0.8412 0.7945 0.2592 0.7992 0.3675 0.3829 0.6209 0.3672 0.8327 0.8503 0.6370 0.2523 0.4798 0.1203 0.1985 0.0800 0.0636 0.6999 0.3873 0.2913 0.8564 0.8570 0.8569 0.5167 0.8571 0.7575 0.8548 0.4589 0.1405 0.8497 0.1806 0.8359 0.8390 0.8007 0.8443 0.8007 0.4812 0.4668 0.3736 0.4647 0.3213 0.3991 0.2879
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
6 6 6 6 8 6 6 6 6 6 6 6 1 6 6 7 7 1 6 6 8 7 6 1 6 6 16 8 8 6 6 6 6 6 6 6 8 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
12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 14.00307 14.00307 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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
19038.1348 23239.2093 39292.2335
0.99995 0.00963 -0.00002 -0.00963 0.99995 0.00145 0.00004 -0.00145 1.00000
1
0.00455 0.00373 0.00220
0.09480 0.07766 0.04593
13.77 18.77 27.43 34.74 53.19 61.43 65.78 77.31 89.70 94.32 105.19 137.38 144.70 178.31 185.51 194.00 220.48 224.81 236.36 251.47 285.19 288.13 314.21 342.15 364.57 372.90 380.29 392.37 400.84 423.76 455.68 461.58 487.78 506.01 523.64 550.45 560.58 589.75 608.01 632.20 637.55 645.07 710.91 729.44 732.26 739.81 757.90 768.78 779.57 851.00 864.63 899.98 920.68 945.09 953.04 974.11 986.33 999.01 1039.89 1069.84 1104.30 1121.25 1123.80 1152.11 1154.64 1170.85 1187.22 1216.18 1228.21 1253.72 1257.79 1275.21 1283.05 1293.64 1328.02 1407.47 1411.44 1417.12 1441.51 1442.58 1447.49 1453.27 1480.10 1500.09 1512.11 1535.94 1554.52 1558.85 1588.79 1593.86 1594.87 1598.16 1622.57 1648.80 1663.33 1692.82 1698.77 1704.64 1725.03 1738.22 1740.81 1774.97 1779.14 1782.60 1784.74 1797.39 1799.62 1837.71 1854.67 1879.11 1901.68 1913.11 1916.29 1923.63 1968.25 1976.80 1984.64 2003.75 2020.88 2047.29 2059.68 2061.26 2070.00 2071.26 2080.20 2084.87 2085.71 2087.55 2113.50 2144.68 2150.80 2162.14 2200.98 2205.19 2242.40 2253.63 2256.36 2267.83 2285.20 2302.29 2310.18 2315.89 2321.83 2337.56 2338.93 2347.83 2354.92 2359.42 2362.07 2364.80 2365.61 2371.42 2380.55 2382.20 2394.39 2417.32 2427.98 2477.62 2532.67 2564.89 2573.73 2610.95 2647.85 2838.57 4587.18 4599.10 4604.64 4608.61 4610.40 4622.56 4624.94 4646.21 4654.85 4666.29 4681.69 4682.30 4688.06 4701.79 4704.50 4713.18 4716.54 4718.55 4728.93 4733.03 4771.61 4810.38 4831.61 4846.13 4852.71 4866.80 4875.52 4896.12 4910.07 5644.91 5738.91
0.590851
0.622927
0.623871
0.522298
-1975.000674
-1974.968598
-1974.967654
-1975.069226
3.406742D-04
MUNgauss
RevisionA2.0
retrievium
26-Jan-2020
DUDE CCCCOc1cccc(c1)[C@@H]2c3c(n[nH]c3C(=O)N2[C@@H]4CCS(=O)(=O)C4)c5cc(c(cc5O)C)C C38702262
RHF
6-31G(d)
(6D,10F)
C1
509.198443
|X|Y|Z|
108.531100 99.680456 32.191533
70.356133
25
|36.858105|
|12.466364|36.858105|
|7.488833|12.453218|36.858105|
|4.888609|7.521173|12.550198|36.858105|
|3.881450|5.092082|8.057491|13.524806|73.516695|
|3.084323|3.884701|5.226821|7.979739|25.206833|36.858105|
|2.828156|3.590387|4.390993|6.680838|13.998861|13.778671|36.858105|
|2.343739|2.845926|3.331948|4.491473|9.253279|7.957233|13.678693|36.858105|
|2.135367|2.514926|2.971135|3.774186|8.208282|6.837499|7.886779|13.840306|36.858105|
|2.240425|2.610876|3.196303|3.970030|9.414759|7.886164|6.835483|7.961572|13.647330|36.858105|
|2.648560|3.145526|4.089128|5.246940|14.613744|13.631768|7.933672|6.926892|7.946276|13.819446|36.858105|
|1.973394|2.226354|2.669037|3.108665|7.028516|5.009622|4.421483|5.016431|7.496551|12.516564|7.605478|36.858105|
|2.035170|2.268959|2.756271|3.122830|7.184937|4.823754|4.005681|4.210718|5.585445|8.934868|7.461803|17.558890|0.500000|
|1.760742|1.965968|2.295548|2.633784|5.674120|3.897020|3.677145|4.308506|6.146497|7.393221|5.144127|12.613900|0.246078|36.858105|
|1.670543|1.852511|2.133946|2.418891|5.080014|3.381401|3.254247|3.740388|4.858887|5.318624|4.163215|6.778677|0.163854|13.351910|36.858105|
|1.502404|1.652313|1.870024|2.096350|4.288938|2.801430|2.763092|3.193007|4.001296|4.120659|3.313619|5.104241|0.124873|8.573234|14.486292|53.358707|
|1.469624|1.615911|1.826145|2.049019|4.189211|2.749585|2.724041|3.190458|4.079810|4.167527|3.273403|5.412973|0.127670|8.738622|8.882147|19.471866|53.358707|
|1.369257|1.497237|1.674498|1.864152|3.754166|2.429394|2.429259|2.822619|3.482892|3.483056|2.822676|4.314920|0.104939|6.044505|6.188027|12.811993|26.103289|0.500000|
|1.598340|1.770319|2.029828|2.302463|4.815191|3.233195|3.148513|3.727833|5.085983|5.471861|4.028590|8.172424|0.174223|14.143143|8.679392|11.908437|19.510608|0.251026|36.858105|
|1.618927|1.792690|2.057189|2.330151|4.872315|3.261657|3.159113|3.704494|4.988959|5.430893|4.064460|7.945103|0.171734|8.140506|5.356561|7.111508|9.880132|0.171713|12.925466|36.858105|
|1.502635|1.651427|1.867950|2.091106|4.271843|2.792493|2.746202|3.176860|4.013417|4.164542|3.326175|5.358187|0.126721|5.450097|4.140324|5.830888|8.035394|0.158580|7.893556|15.900084|73.516695|
|1.821093|2.035582|2.388840|2.739790|5.936866|4.074060|3.778148|4.343214|6.089077|7.656696|5.462728|12.851388|0.252585|8.283000|5.117857|6.097545|7.291806|0.125172|8.543014|13.972025|14.729155|53.358707|
|1.893745|2.111421|2.480846|2.816296|6.057570|4.025421|3.674611|4.007791|5.068661|6.150715|5.151461|7.443990|0.186752|5.144058|3.714219|4.549695|5.236589|0.095558|5.231363|7.688892|11.654137|17.903832|36.858105|
|2.115016|2.378327|2.864499|3.275987|7.309560|4.864129|4.181775|4.328213|5.311982|7.009179|6.495764|7.502839|0.204312|4.822912|3.575001|4.244247|4.663164|0.084504|4.500900|5.743731|8.622686|12.738787|17.609918|0.500000|
|1.742977|1.898461|2.198524|2.402034|5.031243|3.151931|2.869370|3.030941|3.615470|4.246090|3.850723|5.211387|0.146764|4.116504|3.177014|4.029952|4.645990|0.087705|4.354885|6.110669|10.681430|10.331521|12.361806|0.246311|36.858105|
|1.754630|1.899113|2.172236|2.340967|4.774367|2.905515|2.674600|2.756829|3.115283|3.503998|3.350691|3.872771|0.108709|3.157254|2.562450|3.280064|3.691646|0.071137|3.283700|4.269630|7.812014|6.817094|7.673893|0.190425|12.374107|36.858105|
|1.824314|2.011679|2.280324|2.523459|5.054647|3.145561|3.013712|3.150538|3.469912|3.679134|3.477237|3.745078|0.099103|3.053396|2.486477|3.183713|3.575294|0.069006|3.169004|4.096899|7.513002|6.532212|7.290464|0.185439|7.097123|10.570599|388.023441|
|1.636491|1.788498|1.980201|2.169886|4.225596|2.601523|2.565488|2.712546|2.931589|2.987139|2.800572|3.050540|0.080228|2.632449|2.205821|2.894964|3.268145|0.064547|2.803029|3.550304|6.879814|5.201621|5.045497|0.125546|5.208383|7.123379|94.351259|73.516695|
|2.073220|2.304327|2.631080|2.909437|5.785466|3.511764|3.310674|3.296524|3.465650|3.702197|3.732587|3.534653|0.095482|2.832798|2.345288|2.949637|3.217351|0.061552|2.816874|3.434717|6.004081|5.641897|5.898284|0.178774|5.359923|7.232412|94.088390|13.612109|73.516695|
|1.829068|2.050876|2.353565|2.696630|5.552964|3.685097|3.605382|4.036256|4.813341|5.012441|4.271933|5.188624|0.126066|4.081473|3.142376|3.988824|4.608041|0.087074|4.328450|6.115526|10.751817|10.369089|12.412858|0.248620|7.755341|7.130563|75.878780|12.728490|12.922457|36.858105|
|1.736594|1.922406|2.215653|2.492955|5.205811|3.380003|3.217439|3.537707|4.267590|4.672910|4.016952|5.211013|0.138003|7.219230|12.906305|10.665794|7.300706|0.119848|5.220997|3.857765|5.613725|5.327685|3.084303|0.085887|2.688019|2.245250|15.543597|3.457921|3.765701|2.655941|36.858105|
|1.968492|2.194342|2.585654|2.919708|6.266226|4.033680|3.663216|3.822361|4.469663|5.204807|4.845910|5.349256|0.150619|6.129476|7.654154|7.030872|5.604929|0.095064|4.355128|3.516098|5.135963|5.201931|3.124933|0.090665|2.698416|2.282542|15.816827|3.467016|3.925592|2.661270|13.621999|36.858105|
|2.020384|2.232216|2.602972|2.870335|5.965875|3.632044|3.313799|3.308449|3.600998|4.023600|4.043820|3.940031|0.113231|4.247956|5.042326|5.321938|4.379359|0.077493|3.315739|2.806431|4.250502|4.121091|2.603116|0.076214|2.302665|2.004508|13.935529|3.086791|3.508282|2.272730|7.791120|13.836463|36.858105|
|1.801170|1.964016|2.224001|2.416148|4.832694|2.909394|2.757143|2.801540|3.007015|3.208691|3.147966|3.206229|0.090415|3.588556|4.443130|5.070013|4.094822|0.074142|2.959102|2.490985|3.855076|3.531319|2.245960|0.064520|2.024232|1.778487|12.380491|2.788724|3.092240|2.000814|6.774187|7.983543|13.552979|36.858105|
|1.621045|1.764713|1.978818|2.160962|4.301569|2.637769|2.554773|2.685840|2.945016|3.074536|2.887815|3.177546|0.087542|3.775839|5.037766|6.036201|4.629683|0.084135|3.189531|2.601725|4.040447|3.568487|2.229786|0.062727|2.018688|1.759697|12.240895|2.781853|3.011258|1.997243|7.910254|6.984641|7.932261|13.825416|36.858105|
|1.593871|1.745802|1.971091|2.181648|4.409580|2.779650|2.704547|2.939160|3.365413|3.513809|3.140425|3.789569|0.101709|4.907634|7.564543|8.924278|6.147689|0.108050|4.076672|3.137359|4.780008|4.204776|2.534021|0.070120|2.271422|1.940614|13.469827|3.053356|3.265769|2.247616|13.649840|7.973596|6.789961|7.857276|13.678815|36.858105|
|1.440205|1.568359|1.747422|1.923597|3.828715|2.404220|2.380165|2.621198|2.989920|3.037664|2.685237|3.325012|0.087981|4.356854|6.457122|9.585651|6.476005|0.119134|3.958655|3.032472|4.738656|3.897566|2.359578|0.064035|2.147482|1.841578|12.792445|2.943262|3.064112|2.128857|7.871633|5.216404|4.599581|5.286526|8.216732|14.220522|73.516695|
|1.780090|1.914532|2.127908|2.257869|4.383264|2.552339|2.431397|2.414338|2.507814|2.641759|2.666662|2.597556|0.073748|2.803438|3.285904|3.932340|3.310992|0.061410|2.397904|2.085637|3.294180|2.957648|1.935353|0.055826|1.768965|1.584255|11.055394|2.509810|2.784582|1.749850|4.407754|5.036579|7.509729|12.615654|7.619821|5.014447|7.035053|36.858105|
|2.342943|2.588067|3.075976|3.318635|6.904385|3.949243|3.457601|3.238260|3.366376|3.818564|4.200850|3.563140|0.105279|3.530830|3.816680|4.187570|3.643759|0.065588|2.831642|2.519286|3.866423|3.799608|2.500815|0.075149|2.222910|1.975432|13.767044|3.031843|3.542975|2.193782|4.985837|7.593656|12.601236|7.485753|5.014680|4.412632|5.990491|6.417012|36.858105|
|17.555661|8.780477|5.462602|4.056544|5.807367|2.702770|2.549929|2.151139|1.955496|2.022554|2.340236|1.793251|0.051000|1.617951|1.543499|1.905268|1.865642|0.035653|1.480830|1.498902|2.489250|2.271675|1.731982|0.053138|1.601274|1.618003|12.020556|2.727760|3.393170|1.690326|1.602085|1.796052|1.846008|1.667914|1.511394|1.483626|2.400290|1.659135|2.112602|0.500000|
|17.543017|8.778030|6.788989|4.517998|6.684998|2.997702|2.710797|2.267353|2.092378|2.217449|2.623717|1.972819|0.056876|1.745988|1.642660|2.015209|1.984553|0.037787|1.592785|1.628612|2.697200|2.502951|1.937949|0.060384|1.800740|1.833129|13.486310|3.016288|3.870702|1.869766|1.691917|1.908517|1.937960|1.725057|1.562320|1.546947|2.493478|1.692976|2.226539|0.301687|0.500000|
|17.540943|8.776674|6.788229|4.517296|6.685159|2.992290|2.708614|2.263571|2.086672|2.209551|2.614253|1.963565|0.056702|1.764200|1.688636|2.061129|2.001513|0.038001|1.592492|1.598820|2.628840|2.441684|1.846115|0.057142|1.706346|1.700039|12.396894|2.778568|3.478479|1.761418|1.775214|2.028588|2.113383|1.884789|1.679603|1.635859|2.615144|1.882854|2.495056|0.301663|0.301640|0.500000|
|8.866760|17.512604|8.846893|6.903037|8.376578|3.757919|3.594419|2.865629|2.503823|2.557717|3.032422|2.175467|0.060943|1.916060|1.791769|2.190787|2.161700|0.041031|1.743684|1.784020|2.941974|2.752829|2.122605|0.066219|1.904806|1.930323|14.807219|3.307238|4.292953|2.100956|1.834699|2.064534|2.069837|1.832656|1.668352|1.665792|2.682596|1.773777|2.343403|0.213069|0.210925|0.173035|0.500000|
|8.865738|17.509477|8.844909|6.901218|8.376904|3.747433|3.589608|2.858207|2.494196|2.545715|3.017923|2.163144|0.060730|1.940027|1.851471|2.249723|2.183516|0.041304|1.743299|1.745331|2.854477|2.672462|2.004347|0.062037|1.794777|1.777618|13.407811|3.002852|3.778277|1.951551|1.941507|2.217834|2.286061|2.026175|1.812368|1.777518|2.834729|1.994081|2.660175|0.213064|0.173037|0.210854|0.303764|0.500000|
|6.847651|8.822811|17.536483|8.943945|13.133919|4.918210|4.040174|3.148510|2.875627|3.149130|4.037168|2.673703|0.077872|2.324498|2.190432|2.595312|2.505329|0.046745|2.033825|2.032104|3.262333|3.198286|2.397871|0.076497|2.142647|2.085294|15.233390|3.314029|4.305073|2.231744|2.317579|2.755347|2.839758|2.405927|2.102678|2.067163|3.226164|2.325169|3.488996|0.140083|0.168621|0.203100|0.173318|0.211081|0.500000|
|6.847644|8.823133|17.540717|8.947402|13.130728|4.941781|4.047083|3.158485|2.890405|3.171853|4.071853|2.696997|0.078320|2.283464|2.093221|2.505792|2.472429|0.046350|2.034385|2.093952|3.394983|3.338924|2.608863|0.084797|2.337915|2.345208|17.391572|3.738509|5.120214|2.463992|2.141621|2.476175|2.453294|2.098816|1.886093|1.896676|3.006642|1.994295|2.851190|0.140084|0.203114|0.168613|0.211136|0.173303|0.303282|0.500000|
|4.526032|6.831092|8.834287|17.543029|16.532588|7.134980|6.791922|4.609387|3.766558|3.822692|4.817832|2.994597|0.082073|2.530997|2.298543|2.748348|2.724846|0.050916|2.256042|2.323688|3.748272|3.709660|2.862227|0.092117|2.428460|2.412881|19.075442|4.111710|5.620870|2.831895|2.319373|2.644261|2.555761|2.188825|1.996143|2.037776|3.239973|2.039819|2.852575|0.108343|0.119594|0.111132|0.205716|0.170012|0.174096|0.213166|0.500000|
|4.527648|6.836613|8.836053|17.537121|16.524799|7.059568|6.758300|4.577631|3.732689|3.781127|4.757339|2.961351|0.081517|2.586822|2.429583|2.868085|2.768753|0.051435|2.254624|2.238733|3.569760|3.516927|2.587360|0.081639|2.209479|2.129958|16.305499|3.561463|4.582843|2.491184|2.549269|2.995175|3.005857|2.547375|2.260624|2.255356|3.521587|2.401507|3.497349|0.108388|0.111175|0.119594|0.170208|0.205872|0.213023|0.174141|0.300771|0.500000|
|3.032730|3.983737|4.654957|7.374554|12.457629|8.880369|17.769117|8.923727|5.641767|4.936793|5.629616|3.540600|0.091075|3.062342|2.791054|3.303298|3.249246|0.060069|2.692195|2.702975|4.280286|4.266723|3.103997|0.096489|2.513063|2.398759|19.322134|4.207176|5.365113|3.123687|2.801115|3.155139|2.963160|2.529638|2.339009|2.429762|3.844673|2.290030|3.143888|0.076691|0.079360|0.079444|0.113088|0.113342|0.115251|0.114988|0.223874|0.225972|0.500000|
|2.189653|2.641251|2.973782|3.893811|7.458889|5.665545|8.939621|17.717552|8.963578|5.654759|4.979949|4.084574|0.096509|3.737022|3.365065|4.061407|4.072868|0.075028|3.380622|3.348260|5.264632|5.069014|3.464326|0.100494|2.706280|2.502480|20.591141|4.579577|5.327611|3.641249|3.189271|3.334948|2.955453|2.589836|2.521318|2.744311|4.448967|2.264987|2.865802|0.056671|0.058577|0.058516|0.074777|0.074656|0.077796|0.077935|0.113555|0.113124|0.216982|0.500000|
|1.907953|2.209399|2.546201|3.122114|6.512765|4.934742|5.624954|8.942335|17.731843|8.861275|5.646584|6.923266|0.139846|6.619856|5.238905|6.155805|6.504603|0.112976|5.948793|5.672733|8.091006|8.476428|4.888657|0.131692|3.557708|3.029344|23.985226|5.217892|5.742163|4.816582|4.314142|4.186617|3.352809|2.899369|2.940947|3.454991|5.632377|2.408901|3.030652|0.049037|0.052031|0.051895|0.061342|0.061123|0.068801|0.069113|0.087200|0.086550|0.124288|0.215975|0.500000|
|2.700069|3.122743|4.135523|4.889555|13.606669|8.971349|5.668596|4.980176|5.631205|8.885590|17.714632|7.019153|0.229258|4.794255|3.940245|4.290080|4.225093|0.074763|3.786231|3.839737|5.643831|7.003659|5.011526|0.180581|3.980790|3.447076|24.079245|4.823183|6.484334|3.955452|3.864497|4.754676|4.049183|3.126104|2.832913|3.044281|4.615633|2.670730|4.346593|0.065590|0.075304|0.074962|0.082327|0.081881|0.116912|0.118209|0.121617|0.120118|0.124320|0.107987|0.123670|0.500000|
|1.593535|1.728852|1.974679|2.154542|4.438719|2.786591|2.602534|2.805370|3.357175|3.789187|3.342614|4.736933|0.128937|4.068584|3.181671|4.179617|4.987465|0.096359|4.614559|6.803159|13.509334|9.591562|8.850869|0.174646|17.630116|8.809652|42.455285|8.881585|7.834353|6.830567|2.640303|2.577283|2.196986|1.962195|1.987952|2.258199|3.865831|1.712982|2.086464|0.040961|0.045498|0.043441|0.048193|0.045784|0.053677|0.057685|0.060483|0.055860|0.063890|0.070951|0.095210|0.094252|0.500000|
|1.769887|1.910944|2.230340|2.399030|5.076589|3.115613|2.762103|2.855858|3.384847|4.119564|3.869903|5.208629|0.160578|4.117950|3.225503|4.033902|4.536054|0.084880|4.185730|5.386503|8.948981|9.105065|8.740426|0.216785|17.585808|8.750373|37.784912|7.306203|8.040351|5.584190|2.771373|2.816521|2.408571|2.104644|2.084869|2.334473|3.889008|1.838437|2.337079|0.044955|0.050922|0.048516|0.052714|0.050075|0.061154|0.066165|0.066272|0.061182|0.067282|0.070346|0.091062|0.116554|0.301882|0.500000|
|1.606990|1.722792|1.940603|2.070107|4.144212|2.498074|2.336909|2.419919|2.705055|2.968046|2.826206|3.287925|0.091922|2.810930|2.336503|3.051936|3.449827|0.067735|2.986505|3.819503|7.326228|5.673419|5.654918|0.138635|8.658232|17.635595|57.081773|12.676864|10.040038|5.626309|2.052943|2.062685|1.827378|1.643232|1.637168|1.801550|3.075319|1.473112|1.793110|0.041469|0.046619|0.043316|0.048693|0.044987|0.051928|0.057890|0.059246|0.052844|0.059033|0.062097|0.074370|0.080456|0.223260|0.190230|0.500000|
|1.867377|2.006936|2.310641|2.448276|5.000225|2.959838|2.663630|2.664844|2.949488|3.374038|3.381589|3.633452|0.105583|2.934389|2.419978|3.059371|3.362900|0.064462|2.952469|3.650638|6.444830|5.941860|6.307034|0.180365|8.670348|17.622178|57.740470|10.120064|13.105480|5.618049|2.168067|2.244715|1.995350|1.761649|1.723251|1.877913|3.140945|1.580732|1.999685|0.047569|0.054757|0.050201|0.056588|0.051630|0.061524|0.070491|0.069915|0.061064|0.066769|0.066757|0.077901|0.099367|0.174660|0.220397|0.299726|0.500000|
|1.939122|2.211540|2.539090|2.991348|6.125668|4.195706|4.280850|4.920800|5.706547|5.510329|4.676653|5.074909|0.120267|3.990039|3.120931|3.912697|4.412585|0.082844|4.073892|5.285842|8.882841|8.942253|8.654877|0.218125|5.572580|5.326648|57.291313|10.625181|12.503024|17.631034|2.681207|2.716885|2.330988|2.043872|2.027503|2.268129|3.792751|1.790187|2.264277|0.049780|0.054726|0.051521|0.063442|0.058623|0.066038|0.073184|0.088918|0.076810|0.102025|0.122998|0.154636|0.114341|0.138189|0.123867|0.121580|0.128235|0.500000|
|1.663435|1.850973|2.092121|2.375859|4.803942|3.158129|3.163074|3.622539|4.327510|4.316341|3.608923|4.655014|0.111915|3.979346|3.111102|4.088172|4.879077|0.094460|4.512525|6.669994|13.412462|9.435013|8.757218|0.174283|6.816883|6.103909|57.389002|12.534152|9.718338|17.639606|2.584975|2.522127|2.154486|1.927099|1.952934|2.216118|3.800641|1.685172|2.048591|0.043029|0.047040|0.044665|0.052592|0.049355|0.055518|0.060259|0.068927|0.062012|0.077371|0.093917|0.128086|0.093181|0.196091|0.138347|0.148912|0.131048|0.297446|0.500000|
|2.128103|2.397327|2.899261|3.328827|7.508410|4.985754|4.277179|4.386502|5.300656|6.892067|6.542582|6.894029|0.200973|6.929762|7.141961|6.519896|5.576897|0.093896|4.653867|3.892972|5.560332|6.116799|3.653472|0.108987|3.067933|2.566498|17.764581|3.815605|4.445171|3.022612|8.944293|17.756137|9.046485|5.679986|5.012824|5.671373|7.466329|4.106478|7.130292|0.053398|0.057629|0.060605|0.062662|0.066512|0.085488|0.077727|0.083158|0.092933|0.098759|0.101762|0.130595|0.179916|0.079630|0.089385|0.063363|0.070452|0.085990|0.077864|0.500000|
|1.505483|1.626527|1.798768|1.945962|3.807533|2.309173|2.261390|2.374384|2.565320|2.635673|2.487377|2.720078|0.074798|3.193724|4.117040|5.270352|4.148226|0.077476|2.808711|2.328125|3.683863|3.152012|1.997296|0.055866|1.830312|1.611468|11.224900|2.576692|2.756893|1.812613|5.663129|5.011139|5.628300|8.913640|17.729448|9.021736|13.633371|7.037754|4.072138|0.039258|0.040292|0.043334|0.042837|0.046520|0.052924|0.047671|0.050282|0.056619|0.058346|0.062920|0.071849|0.067855|0.050399|0.052338|0.041979|0.043816|0.051025|0.049579|0.108561|0.500000|
|1.422053|1.551583|1.732189|1.915591|3.831695|2.431898|2.415184|2.704959|3.156301|3.193438|2.751250|3.598983|0.093430|4.957819|7.651319|13.666335|8.274112|0.151024|4.683606|3.438789|5.350369|4.284344|2.542003|0.067928|2.309246|1.957547|13.579025|3.128700|3.214550|2.289501|7.674240|4.937820|4.126649|4.413202|6.074487|10.023271|35.548643|3.383755|3.118173|0.037018|0.038632|0.040143|0.041694|0.043599|0.049606|0.046848|0.050796|0.054389|0.060516|0.071739|0.095126|0.073523|0.065678|0.064943|0.051136|0.051681|0.063314|0.064527|0.115511|0.154537|0.500000|
|1.809863|1.922259|2.142339|2.229069|4.334768|2.474021|2.312418|2.263236|2.352764|2.524747|2.595670|2.505484|0.072577|2.652363|3.034933|3.634553|3.112129|0.057889|2.276791|2.006993|3.180380|2.866423|1.896080|0.054987|1.752265|1.574173|10.880810|2.465142|2.750028|1.703238|3.943558|4.600841|6.685282|8.833500|5.905546|4.287324|6.164036|17.541743|6.512862|0.046707|0.047968|0.053649|0.049161|0.055281|0.065757|0.056080|0.055658|0.065163|0.060568|0.058588|0.062338|0.073782|0.046951|0.051037|0.040687|0.043923|0.048129|0.045390|0.108368|0.152509|0.084330|0.500000|
|1.623040|1.735373|1.903565|2.014014|3.867018|2.258868|2.182992|2.194704|2.280840|2.368052|2.355344|2.354435|0.066284|2.575829|3.042321|3.767791|3.171336|0.059588|2.254214|1.958710|3.125368|2.734496|1.791615|0.051176|1.650506|1.482663|10.350842|2.369970|2.592139|1.633646|3.964736|4.198583|5.550084|8.855738|7.350797|4.781926|7.130687|17.593368|4.715928|0.042353|0.042987|0.047479|0.045001|0.050192|0.057169|0.049814|0.051180|0.059335|0.057488|0.057972|0.061814|0.065228|0.044763|0.047473|0.038554|0.040937|0.046291|0.044063|0.096466|0.225831|0.093667|0.301708|0.500000|
|1.884228|2.039140|2.250483|2.395161|4.575122|2.643653|2.545679|2.494727|2.528994|2.625165|2.686488|2.506809|0.070555|2.652922|3.034631|3.630136|3.108050|0.057789|2.275069|2.004402|3.174850|2.863778|1.892299|0.054917|1.716943|1.551678|10.949217|2.486712|2.780197|1.728693|3.944578|4.594741|6.666119|8.834929|5.920395|4.293496|6.174978|17.540467|6.477533|0.048877|0.049269|0.055510|0.052215|0.059766|0.068570|0.057769|0.059737|0.072054|0.067486|0.065369|0.066858|0.073869|0.045982|0.049251|0.040005|0.043102|0.049575|0.046071|0.108230|0.153065|0.084375|0.302699|0.301739|0.500000|
|2.278728|2.451902|2.880284|2.984720|6.093314|3.375591|2.951347|2.764035|2.877474|3.269779|3.597675|3.158273|0.095284|3.128970|3.367137|3.802183|3.339676|0.060819|2.573723|2.315000|3.596527|3.463743|2.312606|0.069273|2.104753|1.881940|12.938770|2.862768|3.327757|2.025944|4.269913|5.908906|8.800305|6.603900|4.561495|3.940938|5.516819|6.418180|17.529732|0.057158|0.060496|0.068273|0.061408|0.069520|0.091796|0.075152|0.071764|0.085939|0.075644|0.068777|0.072984|0.106774|0.054987|0.062117|0.047757|0.053262|0.057458|0.052721|0.154892|0.106902|0.079624|0.209378|0.131911|0.170872|0.500000|
|2.432239|2.707456|3.155592|3.414656|6.794493|3.830602|3.474451|3.207158|3.203442|3.477760|3.829971|3.144861|0.090388|3.115778|3.354141|3.785573|3.323593|0.060523|2.561128|2.301847|3.575639|3.443718|2.296044|0.068826|2.036713|1.837483|13.008257|2.887393|3.369745|2.061080|4.259273|5.877295|8.805642|6.657813|4.580204|3.943148|5.520245|6.516663|17.536437|0.061279|0.063128|0.072271|0.067614|0.079135|0.099880|0.079206|0.080989|0.103770|0.090311|0.080249|0.080188|0.106458|0.053258|0.058759|0.046516|0.051641|0.059727|0.053597|0.153654|0.107422|0.079533|0.174927|0.133215|0.211770|0.302690|0.500000|
|2.582215|2.896453|3.588119|3.926661|8.657047|4.890540|4.015752|3.635043|3.783986|4.495129|5.297705|4.053821|0.122419|3.788749|3.874488|4.182949|3.728569|0.066672|2.988736|2.711135|4.121785|4.218826|2.802818|0.086233|2.456235|2.179044|15.192764|3.296754|3.953880|2.425229|4.761245|7.319090|8.855756|5.542941|4.184487|3.969820|5.525543|4.716774|17.581243|0.063657|0.068508|0.076055|0.072450|0.081483|0.114203|0.092588|0.091600|0.112540|0.099087|0.086716|0.091567|0.157027|0.063030|0.072001|0.054292|0.061713|0.069813|0.061934|0.229114|0.095887|0.082154|0.132992|0.103746|0.132951|0.302010|0.302526|0.500000|
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