Version2.1
2020-12-18T23:30:03Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
14-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)(C)OC(=O)N1CCC[C@@H](C1)C(=O)Nc2cccc(c2)NC(=O)NCc3ccncc3 C60376922
RHF
6-31G(d)
(6D,7F)
CC(C)(C)OC(=O)N1CCC[C@@H](C1)C(=O)Nc2cccc(c2)NC(=O)NCc3ccncc3
C01[X(C24H31N5O4)]
186
C1
557
O=C(Nc1cccc(c1)NC(=O)[C@H]1CCCN(C1)C(=O)OC(C)(C)C)NCc1ccncc1
O=C(Nc1cccc(c1)NC(=O)[C@H]1CCCN(C1)C(=O)OC(C)(C)C)NCc1ccncc1
CC(C)(C)OC(=O)N1CCC[C@@H](C1)C(=O)Nc2cccc(NC(=O)NCc3ccncc3)c2
InChIKey=BYNZBLAVYVWQQF-SFHVURJKSA-N
InChI=1S/C24H31N5O4/c1-24(2,3)33-23(32)29-13-5-6-18(16-29)21(30)27-19-7-4-8-20(14-19)28-22(31)26-15-17-9-11-25-12-10-17/h4,7-12,14,18H,5-6,13,15-16H2,1-3H3,(H,27,30)(H2,26,28,31)/t18-/m0/s1
InChI=1/C24H31N5O4/c1-24(2,3)33-23(32)29-13-5-6-18(16-29)21(30)27-19-7-4-8-20(14-19)28-22(31)26-15-17-9-11-25-12-10-17/h4,7-12,14,18H,5-6,13,15-16H2,1-3H3,(H,27,30)(H2,26,28,31)/t18-/m0/s1/f/h26-28H
CC(C)(C)OC(=O)N1CCC[C@@H](C1)C(=O)Nc2cccc(c2)NC(=O)NCc3ccncc3
C01[X(C24H31N5O4)]
186
C01
557
O=C(Nc1cccc(c1)NC(=O)[C@H]1CCCN(C1)C(=O)OC(C)(C)C)NCc1ccncc1
O=C(N[C]1[CH][CH][CH][C]([CH]1)NC(=O)[C@H]1CCCN(C1)C(=O)OC(C)(C)C)NC[C]1[CH][CH][N][CH][CH]1
CC(C)(C)OC(=O)N1CCC[C@@H](C1)C(=O)N[C]2[CH][CH][CH][C]([CH]2)NC(=O)NC[C]3[CH][CH][N][CH][CH]3
InChIKey=BYNZBLAVYVWQQF-SFHVURJKSA-N
InChI=1S/C24H31N5O4/c1-24(2,3)33-23(32)29-13-5-6-18(16-29)21(30)27-19-7-4-8-20(14-19)28-22(31)26-15-17-9-11-25-12-10-17/h4,7-12,14,18H,5-6,13,15-16H2,1-3H3,(H,27,30)(H2,26,28,31)/t18-/m0/s1
InChI=1/C24H31N5O4/c1-24(2,3)33-23(32)29-13-5-6-18(16-29)21(30)27-19-7-4-8-20(14-19)28-22(31)26-15-17-9-11-25-12-10-17/h4,7-12,14,18H,5-6,13,15-16H2,1-3H3,(H,27,30)(H2,26,28,31)/t18-/m0/s1/f/h26-28H
3109.0517707377
-1498.6853136
1-A
32406.7156
121
436
557
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11.28665
-0.0408 -0.9416 -0.5061
1.0698
|XX|YY|ZZ|XY|XZ|YZ|
-188.3216 -194.1742 -195.6513 -21.6297 -25.8564 -2.2604
|XX|YY|ZZ|XY|XZ|YZ|
4.3941 -1.4585 -2.9356 -21.6297 -25.8564 -2.2604
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
545.7567 -69.7604 -11.7061 -12.4640 68.8680 60.6042 -0.1203 2.9445 32.1738 24.7545
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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|
4.2911 10.0189 16.1526 17.8497 24.2861 25.1537 36.9002 45.6206 55.6531 57.7370 70.1637 75.9059 80.3082 123.2659 137.4318 161.3910 174.5005 186.7347 203.3396 231.0885 231.7586 246.8532 257.6214 270.8379 271.7238 285.3687 300.2066 304.4531 306.0571 316.6803 347.0951 357.2180 375.5396 400.8079 413.8667 432.5082 441.0504 441.6437 446.5459 477.7159 482.7059 488.3393 494.3908 508.0253 549.0047 560.6595 570.9120 593.6891 603.4081 638.2236 649.9426 680.3695 688.0739 699.3670 736.8311 768.8759 807.2192 813.1070 822.0684 832.3734 839.6853 849.6640 869.6666 871.7738 882.4522 904.5925 909.2798 930.7563 937.6435 950.3057 971.8555 986.4382 993.2549 997.2676 1001.5498 1011.2822 1013.5859 1014.2093 1051.1154 1060.5946 1061.0544 1073.8916 1083.1227 1093.7417 1098.9861 1110.6757 1111.1209 1130.0277 1140.5523 1156.1051 1159.4752 1160.9723 1176.6113 1183.9261 1190.7510 1201.0750 1208.3568 1223.1769 1236.5789 1258.6189 1263.7855 1282.2606 1311.4774 1314.7852 1332.3342 1335.2428 1337.5294 1346.6705 1352.0843 1353.2371 1377.2435 1393.4731 1393.9682 1407.8087 1418.4023 1434.0064 1439.0915 1462.4982 1465.8280 1478.6705 1495.8191 1505.7809 1523.9577 1535.1113 1548.2711 1557.8497 1559.3910 1572.2516 1579.1847 1583.4485 1586.5878 1610.6966 1619.1257 1631.4406 1636.2434 1636.7097 1642.4944 1644.1121 1647.4133 1652.5976 1655.4160 1658.0682 1664.9507 1672.7073 1682.2507 1697.3465 1728.2438 1743.7647 1775.5549 1810.1693 1816.9564 1817.3209 1926.3848 1953.5659 1956.3824 3198.1496 3205.6665 3206.4559 3211.6228 3212.6431 3216.6749 3218.1809 3222.6224 3241.5907 3248.2299 3265.4546 3268.1431 3271.0015 3286.1389 3288.0359 3308.9496 3335.7726 3339.5958 3347.6644 3353.8803 3362.1883 3363.8021 3367.2111 3376.2329 3383.4336 3396.6126 3442.4405 3472.0351 3847.2384 3876.5269 3885.9019
4.6983 5.3734 4.8909 3.8307 5.1603 4.5941 3.9293 4.5256 5.1230 5.6164 5.2380 6.1487 4.8627 4.7566 4.1388 4.9443 3.4407 4.1832 5.2453 2.5607 1.2724 3.9272 4.3092 3.8355 1.1793 2.9984 3.3984 2.0170 1.2993 3.8890 3.7269 5.4577 2.5154 2.1705 4.1814 2.5655 2.7062 2.6292 2.2959 2.7389 2.8974 2.9530 2.9930 3.0196 2.6583 2.0846 1.6327 2.2122 1.4407 4.4946 5.0463 4.9135 4.9826 3.8848 6.8693 2.1394 5.0914 5.3411 4.0510 5.2238 4.7980 6.7475 4.1514 4.8105 1.4804 1.8357 4.6297 2.0710 1.5814 3.0581 2.5924 1.2455 2.7828 1.4179 1.5063 1.6319 3.3213 1.7754 1.7111 2.3299 1.1936 2.8317 5.4957 7.0955 1.4184 1.3647 2.2427 1.4368 2.2906 1.3828 1.4336 3.4587 2.2969 1.9311 2.7274 2.3697 2.3715 2.5452 3.1217 2.9061 1.6007 1.7695 1.5211 2.0082 2.1605 2.0527 1.9372 1.6193 1.4792 1.6294 1.3532 2.2889 2.5607 2.4321 1.7751 2.7761 1.4099 1.3314 1.2968 1.3756 1.4706 1.3544 1.4445 1.3811 1.4565 1.3186 1.3354 1.6922 1.9631 1.2875 2.4447 2.6714 1.0482 1.0927 1.0486 1.0525 1.0822 1.0993 1.1083 1.0561 1.7666 1.1764 1.1495 1.0746 2.2144 1.7196 2.2426 1.9784 6.6766 3.7520 4.6817 5.1408 10.9393 7.7446 8.3095 1.0671 1.0775 1.0809 1.0382 1.0405 1.0647 1.0720 1.0400 1.1011 1.0732 1.1010 1.1031 1.1031 1.1038 1.1033 1.0941 1.0989 1.0984 1.0897 1.0974 1.0890 1.0919 1.0903 1.0951 1.0966 1.0959 1.0922 1.0937 1.0779 1.0777 1.0782
0.0001 0.0003 0.0008 0.0007 0.0018 0.0017 0.0032 0.0055 0.0093 0.0110 0.0152 0.0209 0.0185 0.0426 0.0461 0.0759 0.0617 0.0859 0.1278 0.0806 0.0403 0.1410 0.1685 0.1658 0.0513 0.1439 0.1805 0.1102 0.0717 0.2298 0.2645 0.4103 0.2090 0.2054 0.4220 0.2828 0.3102 0.3022 0.2697 0.3683 0.3978 0.4149 0.4310 0.4592 0.4721 0.3861 0.3135 0.4594 0.3091 1.0787 1.2559 1.3401 1.3899 1.1195 2.1973 0.7452 1.9547 2.0805 1.6130 2.1324 1.9932 2.8700 1.8499 2.1540 0.6792 0.8850 2.2553 1.0571 0.8191 1.6272 1.4427 0.7141 1.6176 0.8308 0.8902 0.9833 2.0104 1.0759 1.1139 1.5441 0.7917 1.9241 3.7987 5.0011 1.0093 0.9919 1.6313 1.0810 1.7557 1.0890 1.1355 2.7467 1.8735 1.5948 2.2785 2.0141 2.0402 2.2436 2.8125 2.7123 1.5063 1.7142 1.5414 2.0454 2.2596 2.1563 2.0419 1.7303 1.5933 1.7580 1.5123 2.6186 2.9317 2.8400 2.1041 3.3634 1.7203 1.6778 1.6417 1.7720 1.9387 1.8093 1.9765 1.9177 2.0571 1.8855 1.9132 2.4645 2.8844 1.9020 3.6258 4.0833 1.6191 1.7135 1.6540 1.6612 1.7202 1.7508 1.7721 1.6994 2.8523 1.9056 1.8774 1.7715 3.6922 2.9190 3.9464 3.5443 12.4015 7.2436 9.1063 10.0034 23.9180 17.4143 18.7384 6.4306 6.5241 6.5479 6.3091 6.3272 6.4904 6.5416 6.3636 6.8170 6.6714 6.9174 6.9416 6.9539 7.0229 7.0279 7.0580 7.2043 7.2176 7.1949 7.2728 7.2532 7.2797 7.2835 7.3549 7.3962 7.4496 7.6259 7.7684 9.4004 9.5414 9.5927
0.2211 0.2557 3.2860 0.7794 0.6403 0.0450 0.4869 2.5202 0.7951 6.9129 6.4294 2.5784 3.3813 1.1828 0.8983 4.1756 2.5320 8.7123 2.6598 1.0213 0.2693 1.6691 8.1552 3.5177 0.5740 2.0052 1.8387 1.2580 0.4602 3.8491 13.0420 34.0849 1.6401 29.8397 16.4526 16.3605 1.8692 1.3001 9.0588 5.3155 12.0926 4.0520 2.1445 4.8787 110.6787 1.5903 96.2424 15.4369 73.6367 23.6950 31.3125 12.8305 2.5784 8.6161 0.1945 11.6713 2.5897 4.3960 5.7534 2.5612 6.2269 35.4995 21.0364 39.3255 63.8744 25.0997 12.3996 14.8040 10.7141 9.0366 2.0494 0.0389 37.4488 14.5352 42.5730 0.0511 12.0751 5.1757 24.6845 11.0584 0.2300 4.7138 1.6887 3.4655 2.3575 2.1774 4.1223 0.0441 11.6503 0.8122 0.9651 1.0361 4.1172 4.6315 11.3948 3.6004 4.4492 0.4547 34.9284 4.4460 49.1444 13.5325 11.5957 122.8115 6.3894 270.7445 262.7136 301.4909 181.9843 42.3107 270.2717 101.6659 16.2280 45.5227 237.1192 42.4721 7.0482 103.0832 4.1894 4.1651 98.0280 8.7929 11.2423 17.5298 54.0462 14.2899 12.9376 65.0194 70.7264 36.4877 194.1685 526.3535 0.4266 2.6436 0.2357 0.4684 14.7778 9.2073 12.0451 1.4313 209.8996 78.9639 51.3962 44.1532 17.5809 177.9138 996.1202 314.5118 35.8186 277.6346 152.5210 3.3088 466.8426 233.7608 271.2499 25.8134 45.9623 2.8805 12.3069 30.3296 36.1463 40.5290 27.4727 59.5229 18.8232 57.7110 14.1028 22.1432 50.6189 68.4369 6.2838 1.0484 18.1875 17.3521 4.5273 17.1952 12.7230 27.6045 28.5835 30.7799 10.0176 5.6796 3.8292 20.6472 35.3541 31.0523
0.5417 1.4721 2.1415 0.7992 3.0677 4.2145 1.5364 1.3729 1.8738 2.7443 0.4541 0.6680 1.6639 0.7813 0.3269 1.0378 0.3600 1.1425 2.8378 0.3183 0.1020 0.8078 0.4208 1.8714 0.2413 0.8011 0.7454 0.6476 0.1541 0.3766 0.7788 1.4132 0.1820 0.9291 0.6865 0.3250 0.3156 0.1584 0.5952 0.6802 1.0553 1.1624 0.3322 0.8009 0.7703 3.2122 1.9745 0.5735 0.7890 1.6305 1.2393 4.8867 1.9970 2.8048 7.0973 1.0804 4.3133 5.0053 1.1182 2.8978 2.0087 0.4298 3.5022 2.5112 0.7222 6.6720 18.3385 6.1217 2.7283 4.3745 3.9238 2.0730 11.7067 1.4433 1.0628 6.7113 1.5229 10.9323 3.0965 2.7187 0.0249 5.1635 45.7187 23.2710 1.5366 1.0721 4.7957 1.2775 10.2177 6.8169 6.9997 14.7967 4.3955 3.6259 6.4466 7.1516 8.9807 12.1143 3.2245 4.8390 3.2189 0.4446 3.3959 7.2363 11.2565 4.2715 2.1252 4.7111 6.2562 2.1589 8.5581 6.6609 1.8709 7.5746 4.1417 70.9019 19.9292 5.4927 2.4824 1.5731 3.1095 7.5612 1.2539 3.9205 3.2709 1.1603 0.9072 3.1856 2.7400 0.6454 4.4702 14.7071 1.5139 14.5766 17.9978 42.7863 14.0959 10.1024 13.0147 0.0848 2.2036 13.0783 1.3617 0.8770 1.1195 16.9672 23.3515 14.5761 7.0729 20.3296 57.6182 34.3916 5.7041 37.9791 11.2878 72.2787 14.3436 86.7108 2.7519 3.8142 92.5286 67.0887 293.4660 126.1162 49.1667 44.7636 25.5837 43.6941 70.7847 126.3172 54.6400 8.2704 72.1032 70.3431 33.5701 95.7561 83.7114 73.6878 161.9303 130.1802 127.4864 35.3466 55.9240 28.0354 68.5042 41.8982
0.7419 0.7496 0.7494 0.7057 0.7432 0.7481 0.7499 0.7457 0.7496 0.7486 0.6755 0.7482 0.6933 0.5626 0.4402 0.2893 0.6791 0.6444 0.3657 0.1624 0.0582 0.6769 0.4526 0.7490 0.5739 0.6913 0.5841 0.7372 0.6686 0.4928 0.5865 0.7436 0.7496 0.6309 0.7243 0.6774 0.1487 0.2329 0.4203 0.5057 0.3604 0.7448 0.6731 0.7477 0.4027 0.0746 0.7467 0.6094 0.5885 0.6804 0.4706 0.6770 0.6884 0.1432 0.7495 0.7254 0.2226 0.1141 0.3346 0.1162 0.4293 0.4546 0.4936 0.3252 0.7036 0.1350 0.0165 0.0993 0.2048 0.7269 0.6627 0.7402 0.6218 0.7500 0.6973 0.7486 0.4057 0.6462 0.3321 0.3446 0.6662 0.0588 0.1529 0.1526 0.5910 0.5498 0.3683 0.7492 0.3098 0.7485 0.7489 0.1958 0.7192 0.2356 0.4701 0.2081 0.3212 0.6485 0.6292 0.7485 0.5537 0.2845 0.7488 0.4989 0.2158 0.3572 0.5623 0.6730 0.7486 0.7230 0.6802 0.6812 0.7299 0.7421 0.5610 0.1470 0.3920 0.7405 0.3839 0.6332 0.1234 0.7460 0.7074 0.6416 0.6613 0.7438 0.7123 0.1706 0.7427 0.6842 0.7500 0.7415 0.7437 0.7497 0.7496 0.7458 0.6544 0.7424 0.6848 0.7465 0.6311 0.7429 0.7182 0.5350 0.7089 0.3879 0.5330 0.4005 0.7499 0.3405 0.7283 0.7497 0.4364 0.2120 0.4126 0.2380 0.7163 0.4082 0.6902 0.7212 0.1169 0.1094 0.0260 0.3288 0.1132 0.5551 0.7061 0.7111 0.7312 0.7244 0.3252 0.7493 0.6342 0.5313 0.4826 0.6697 0.3466 0.4518 0.2313 0.1598 0.1573 0.2075 0.2229 0.2436 0.1571 0.1378
0.8518 0.8569 0.8568 0.8275 0.8527 0.8559 0.8571 0.8543 0.8569 0.8562 0.8063 0.8560 0.8189 0.7201 0.6113 0.4488 0.8089 0.7838 0.5355 0.2794 0.1100 0.8073 0.6231 0.8565 0.7293 0.8175 0.7375 0.8487 0.8014 0.6603 0.7394 0.8530 0.8568 0.7737 0.8401 0.8077 0.2588 0.3778 0.5918 0.6717 0.5298 0.8538 0.8046 0.8557 0.5742 0.1389 0.8550 0.7573 0.7409 0.8098 0.6400 0.8074 0.8155 0.2506 0.8568 0.8408 0.3642 0.2048 0.5014 0.2083 0.6007 0.6251 0.6609 0.4908 0.8260 0.2379 0.0325 0.1807 0.3399 0.8419 0.7971 0.8507 0.7668 0.8571 0.8217 0.8562 0.5772 0.7851 0.4986 0.5126 0.7997 0.1110 0.2653 0.2648 0.7429 0.7095 0.5383 0.8566 0.4730 0.8561 0.8564 0.3274 0.8366 0.3813 0.6395 0.3445 0.4862 0.7868 0.7724 0.8562 0.7127 0.4430 0.8564 0.6657 0.3550 0.5263 0.7199 0.8045 0.8562 0.8392 0.8096 0.8104 0.8439 0.8519 0.7187 0.2563 0.5633 0.8509 0.5548 0.7754 0.2196 0.8545 0.8287 0.7817 0.7961 0.8531 0.8320 0.2915 0.8523 0.8125 0.8571 0.8516 0.8530 0.8569 0.8569 0.8544 0.7911 0.8522 0.8129 0.8548 0.7738 0.8525 0.8360 0.6970 0.8297 0.5590 0.6954 0.5719 0.8571 0.5080 0.8428 0.8569 0.6076 0.3498 0.5841 0.3844 0.8347 0.5797 0.8167 0.8380 0.2093 0.1972 0.0508 0.4949 0.2033 0.7139 0.8278 0.8311 0.8447 0.8402 0.4908 0.8567 0.7762 0.6939 0.6511 0.8022 0.5148 0.6224 0.3757 0.2756 0.2718 0.3437 0.3646 0.3918 0.2715 0.2422
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 6 6 8 6 8 7 6 6 6 6 1 6 6 8 7 6 6 6 6 6 6 7 6 8 7 6 6 6 6 7 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 12.00000 12.00000 15.99491 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 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
9731.8816 50536.0652 57659.5988
0.99996 -0.00887 -0.00240 0.00885 0.99994 -0.00669 0.00246 0.00667 0.99997
1
0.00890 0.00171 0.00150
0.18545 0.03571 0.03130
6.17 14.41 23.24 25.68 34.94 36.19 53.09 65.64 80.07 83.07 100.95 109.21 115.55 177.35 197.73 232.21 251.07 268.67 292.56 332.48 333.45 355.17 370.66 389.68 390.95 410.58 431.93 438.04 440.35 455.63 499.39 513.96 540.32 576.67 595.46 622.28 634.57 635.43 642.48 687.33 694.51 702.61 711.32 730.94 789.90 806.66 821.42 854.19 868.17 918.26 935.12 978.90 989.98 1006.23 1060.14 1106.24 1161.41 1169.88 1182.77 1197.60 1208.12 1222.48 1251.26 1254.29 1269.65 1301.51 1308.25 1339.15 1349.06 1367.28 1398.28 1419.26 1429.07 1434.85 1441.01 1455.01 1458.32 1459.22 1512.32 1525.96 1526.62 1545.09 1558.37 1573.65 1581.20 1598.01 1598.66 1625.86 1641.00 1663.38 1668.23 1670.38 1692.88 1703.41 1713.23 1728.08 1738.56 1759.88 1779.16 1810.87 1818.31 1844.89 1886.92 1891.68 1916.93 1921.12 1924.41 1937.56 1945.35 1947.01 1981.55 2004.90 2005.61 2025.52 2040.76 2063.22 2070.53 2104.21 2109.00 2127.48 2152.15 2166.48 2192.64 2208.68 2227.62 2241.40 2243.62 2262.12 2272.09 2278.23 2282.75 2317.43 2329.56 2347.28 2354.19 2354.86 2363.18 2365.51 2370.26 2377.72 2381.77 2385.59 2395.49 2406.65 2420.38 2442.10 2486.56 2508.89 2554.63 2604.43 2614.20 2614.72 2771.64 2810.75 2814.80 4601.42 4612.24 4613.37 4620.81 4622.28 4628.08 4630.24 4636.63 4663.93 4673.48 4698.26 4702.13 4706.24 4728.02 4730.75 4760.84 4799.43 4804.93 4816.54 4825.49 4837.44 4839.76 4844.67 4857.65 4868.01 4886.97 4952.90 4995.48 5535.32 5577.46 5590.95
0.577754
0.607912
0.608856
0.507937
-1498.107559
-1498.077402
-1498.076458
-1498.177376
3.384806D-04
MUNgauss
RevisionA2.0
retrievium
18-Dec-2020
DUDE CC(C)(C)OC(=O)N1CCC[C@@H](C1)C(=O)Nc2cccc(c2)NC(=O)NCc3ccncc3 C60376922
RHF
6-31G(d)
(6D,10F)
C1
453.237605
|X|Y|Z|
69.217733 30.271817 163.398842
69.957607
24
|36.858105|
|12.475514|36.858105|
|7.513073|12.476326|36.858105|
|7.599916|12.482430|7.599624|36.858105|
|7.794900|13.157791|7.796400|8.208772|73.516695|
|6.304325|7.820215|6.325592|5.280372|25.561654|36.858105|
|6.340088|6.806525|6.334435|4.501710|15.152896|15.867131|73.516695|
|4.485893|5.288714|4.519685|4.241045|15.235793|14.046366|15.023401|53.358707|
|3.886623|4.617800|3.838478|4.186890|12.579410|7.642753|9.422893|17.818123|36.858105|
|3.482339|3.772575|3.114607|3.513950|9.149354|5.526620|7.692308|10.595539|12.461479|36.858105|
|3.003229|3.143612|2.731542|2.849588|7.215194|4.728921|7.202271|9.013216|7.544250|12.439512|36.858105|
|3.275415|3.358418|2.978061|2.879569|7.687598|5.612937|9.125065|10.575262|6.502730|7.520672|12.383327|36.858105|
|3.662957|3.577306|3.090931|3.013585|8.029317|5.843518|9.869958|9.601038|5.752087|6.803852|8.846460|17.522850|0.500000|
|3.606048|3.927998|3.596784|3.236973|9.475925|7.864384|12.342766|17.872040|7.794184|6.533649|7.557461|12.387781|0.247657|36.858105|
|2.670845|2.703274|2.498514|2.358495|5.819413|4.060083|7.094856|6.857773|4.427692|4.921542|7.591859|12.515415|0.245315|7.625386|36.858105|
|2.373533|2.453905|2.314017|2.178725|5.237875|3.561212|6.155843|6.048217|4.084859|4.368364|6.431245|8.031001|0.163067|6.448244|15.868335|73.516695|
|2.572011|2.511532|2.328748|2.187777|5.204757|3.557083|6.503623|5.518228|3.554341|3.964998|5.436352|7.835667|0.213082|5.465476|14.005335|14.946870|53.358707|
|2.197526|2.139632|2.022706|1.891104|4.305885|2.853691|5.278599|4.289910|2.834514|3.096319|3.990532|5.008169|0.136419|4.007880|7.615622|11.555904|18.419025|36.858105|
|1.952444|1.936004|1.856120|1.733145|3.883783|2.539078|4.641615|3.853456|2.601015|2.791260|3.559081|4.197162|0.108350|3.567794|6.265206|11.688631|10.519134|13.722316|36.858105|
|1.738336|1.714101|1.656899|1.548324|3.373189|2.163369|3.976336|3.206928|2.187592|2.327557|2.841529|3.227362|0.085705|2.847732|4.311829|7.973387|7.006379|8.004291|13.750230|36.858105|
|1.700616|1.651533|1.594355|1.492137|3.204745|2.038608|3.784325|2.957243|2.012021|2.145891|2.557458|2.901340|0.079901|2.564377|3.671972|6.415514|6.209927|6.876172|7.883177|13.814574|36.858105|
|1.856245|1.773538|1.697087|1.590254|3.431785|2.192268|4.108568|3.143056|2.115652|2.276861|2.705591|3.134059|0.089415|2.715340|3.894823|6.393356|7.094622|7.913916|6.809905|7.955606|13.678597|36.858105|
|2.127693|2.025177|1.914961|1.794092|3.978081|2.589464|4.864320|3.747533|2.483669|2.707022|3.305121|4.005814|0.116554|3.320862|5.169605|7.895342|10.937595|13.667624|7.877961|6.914191|7.938508|13.760674|36.858105|
|1.755621|1.658133|1.589730|1.494797|3.154471|1.984976|3.735679|2.790606|1.888069|2.022523|2.330827|2.647938|0.076918|2.340835|3.104475|5.096034|5.369070|5.120699|4.532449|5.210340|7.981528|13.536709|7.747342|53.358707|
|1.819828|1.690720|1.609918|1.524491|3.183743|1.987343|3.753314|2.751804|1.862064|2.002350|2.265338|2.561554|0.076350|2.263350|2.882740|4.632994|4.938666|4.311199|3.662671|3.902135|5.151108|7.618059|6.287482|18.939441|36.858105|
|2.017156|1.849042|1.739815|1.658280|3.486346|2.181305|4.127721|3.003411|2.023102|2.197043|2.480138|2.828833|0.086670|2.458462|3.118119|4.865445|5.442518|4.499143|3.612102|3.617391|4.442388|6.502768|6.589110|11.388299|15.867572|73.516695|
|1.651291|1.534004|1.469826|1.395163|2.854083|1.758027|3.313171|2.414973|1.647124|1.756711|1.950899|2.165791|0.064076|1.953133|2.388075|3.910572|3.917126|3.312616|2.961524|3.208613|4.108464|5.219805|4.357705|11.347391|13.888361|15.015707|53.358707|
|1.654482|1.519123|1.452339|1.386293|2.792106|1.701779|3.211344|2.307377|1.577073|1.678003|1.828899|2.015079|0.060265|1.832825|2.158815|3.517217|3.471118|2.803459|2.494626|2.618789|3.165763|3.873114|3.526106|7.136082|7.810043|12.324180|17.877697|36.858105|
|1.470762|1.359494|1.304704|1.253831|2.486922|1.500254|2.809346|2.036801|1.406771|1.492328|1.612898|1.747498|0.051672|1.603770|1.862039|3.080928|2.922102|2.346423|2.151661|2.283224|2.713553|3.133485|2.830615|5.500836|5.141594|8.125807|10.608109|12.591036|36.858105|
|1.377220|1.283152|1.228463|1.191934|2.359051|1.418373|2.630744|1.942945|1.355431|1.446448|1.568187|1.676791|0.049171|1.530227|1.795474|2.996987|2.797685|2.260424|2.106351|2.259657|2.681694|3.017560|2.689905|5.208847|4.578105|7.161136|8.762481|7.516968|13.704836|36.858105|
|1.259207|1.177750|1.131429|1.101159|2.155709|1.287288|2.379388|1.761142|1.235240|1.312266|1.411387|1.495951|0.043609|1.377400|1.591044|2.678837|2.438144|1.950481|1.844791|1.976459|2.295219|2.505055|2.259142|4.139365|3.450013|5.543695|6.058923|5.026847|7.982362|13.786440|36.858105|
|1.218875|1.138163|1.098318|1.065126|2.069056|1.231201|2.282404|1.673572|1.171526|1.235671|1.318637|1.399594|0.040815|1.301646|1.477159|2.489728|2.246264|1.779286|1.684682|1.792371|2.055400|2.231761|2.039429|3.625343|3.003290|4.912515|5.157833|4.425481|6.823433|7.981891|14.397120|53.358707|
|1.279581|1.188206|1.149421|1.106762|2.150321|1.281563|2.391485|1.730337|1.203138|1.263205|1.344452|1.438917|0.042174|1.344552|1.512952|2.536705|2.308301|1.820412|1.708268|1.805651|2.072178|2.279390|2.099004|3.724746|3.150276|5.193551|5.481927|5.028987|7.976327|7.065595|8.448244|19.676000|36.858105|
|1.405970|1.297896|1.253274|1.199813|2.352542|1.410937|2.649186|1.900573|1.311793|1.378950|1.474249|1.594614|0.047067|1.484052|1.681171|2.794109|2.599001|2.057113|1.902011|2.004504|2.330807|2.631606|2.421283|4.420730|3.917959|6.426959|7.198899|7.548024|13.756892|8.036864|7.073392|10.872277|13.735549|36.858105|
|17.647546|8.780970|6.883308|5.510324|12.179657|6.640654|13.850258|6.268691|3.763505|3.401100|3.057231|3.488449|0.110387|3.868908|2.869257|4.475675|3.818528|2.387897|2.097395|1.862107|1.828674|2.012718|2.324771|2.588704|1.975759|3.912264|2.425335|1.782906|1.569775|1.458983|1.326829|1.748103|1.354799|1.499063|0.500000|
|17.550648|8.830156|5.485687|6.940352|12.791202|5.859418|9.830911|6.089937|4.054390|3.817878|3.217638|3.424999|0.108791|3.597581|2.749277|4.298059|3.616849|2.252307|1.985589|1.763220|1.728511|1.896983|2.186679|2.442945|1.871306|3.720116|2.303765|1.699680|1.509090|1.417906|1.293861|1.698258|1.305991|1.435306|0.300434|0.500000|
|17.551631|8.870608|6.781470|6.987408|10.045764|4.706557|8.576374|4.893142|3.221324|2.932384|2.569576|2.762999|0.084639|3.001981|2.324976|3.723079|3.080750|1.974747|1.770373|1.596424|1.571765|1.710390|1.932815|2.226142|1.702679|3.336854|2.127084|1.578997|1.414237|1.322675|1.215898|1.610689|1.244745|1.362559|0.300759|0.301326|0.500000|
|6.784585|8.871684|17.551163|6.985094|10.046743|4.716264|8.573883|4.917893|3.192402|2.693594|2.386254|2.570252|0.074466|2.996581|2.204054|3.646851|2.839062|1.840017|1.694752|1.530142|1.483435|1.578690|1.763106|2.033282|1.520760|2.914505|1.906458|1.394121|1.259367|1.184421|1.095426|1.453701|1.119553|1.217154|0.168473|0.139263|0.199977|0.500000|
|5.486043|8.831647|17.554455|6.941970|12.792923|5.886852|9.816997|6.166414|3.962727|3.107930|2.713574|2.906702|0.081476|3.581314|2.452886|4.113408|3.059546|1.959712|1.822747|1.626202|1.551587|1.634282|1.835337|2.073083|1.529289|2.916329|1.902482|1.373216|1.239386|1.173102|1.083300|1.429784|1.095186|1.189452|0.140952|0.123313|0.139246|0.301249|0.500000|
|6.880935|8.781093|17.646878|5.510125|12.185711|6.668772|13.836911|6.321389|3.720410|3.053714|2.770027|3.133071|0.090728|3.858570|2.657238|4.349623|3.396604|2.166506|1.978447|1.762267|1.697367|1.812560|2.052719|2.305990|1.712756|3.290254|2.120358|1.534875|1.370678|1.283968|1.178459|1.557477|1.201692|1.316314|0.206525|0.140930|0.168299|0.300742|0.300529|0.500000|
|6.968065|8.815371|5.514613|17.568395|13.249116|4.974447|7.393553|5.719230|4.368903|3.836469|3.014999|2.963778|0.087032|3.212552|2.401246|3.917353|3.035915|1.918895|1.750367|1.561178|1.506661|1.611037|1.823175|2.061923|1.550598|3.013529|1.928360|1.409853|1.275156|1.215962|1.122398|1.473662|1.122167|1.216047|0.141594|0.209617|0.173744|0.141750|0.141856|0.123125|0.500000|
|5.515136|8.816856|6.968601|17.570674|13.252063|4.981984|7.392006|5.745563|4.321481|3.487052|2.816511|2.801763|0.079281|3.208101|2.310654|3.857813|2.875601|1.833503|1.700654|1.519000|1.453191|1.534293|1.723218|1.954143|1.452385|2.787748|1.811008|1.314750|1.193711|1.139440|1.055184|1.388339|1.056764|1.141897|0.123135|0.141845|0.141781|0.173670|0.209690|0.141619|0.300940|0.500000|
|6.885853|8.831662|6.885076|17.566236|10.295377|4.225914|6.836342|4.712952|3.383528|2.944146|2.466532|2.507974|0.073166|2.776855|2.107080|3.475950|2.701077|1.740577|1.600165|1.443919|1.400897|1.492991|1.669199|1.927080|1.450243|2.797237|1.820507|1.337625|1.215392|1.153428|1.069537|1.414175|1.081642|1.169817|0.140981|0.169688|0.208317|0.208220|0.169722|0.140950|0.300732|0.300703|0.500000|
|3.263476|3.881958|3.441648|3.612197|9.691008|5.895865|7.946820|12.539498|17.523127|8.842410|6.797435|5.741927|0.133323|7.087512|4.281526|7.485173|4.576693|2.742994|2.591349|2.182053|1.980038|2.046385|2.372399|2.473479|1.771755|3.379627|2.141508|1.497434|1.343486|1.300250|1.189052|1.534775|1.154565|1.253820|0.088574|0.092466|0.077494|0.080653|0.101947|0.093253|0.102240|0.107117|0.083330|0.500000|
|4.248011|5.355804|4.237321|5.170934|15.041033|7.300863|8.894659|12.462149|17.708372|8.794082|5.495063|4.880051|0.128761|5.668361|3.572596|5.903801|4.101168|2.472410|2.277142|1.954396|1.820141|1.916444|2.218773|2.363101|1.727344|3.335315|2.101149|1.492313|1.338858|1.289019|1.180342|1.530180|1.155681|1.255968|0.108839|0.123654|0.097873|0.097686|0.123064|0.108634|0.153085|0.152640|0.111007|0.302740|0.500000|
|3.053900|3.321639|2.783633|3.253629|7.647730|4.350090|6.260366|7.666575|8.849434|17.534835|8.828353|5.486948|0.139185|4.905100|4.093710|6.790448|4.610733|2.757045|2.544763|2.158451|1.991075|2.089094|2.434072|2.545170|1.849352|3.577380|2.230230|1.568361|1.408695|1.375221|1.254972|1.608317|1.202238|1.303898|0.081500|0.092964|0.073372|0.068150|0.078177|0.074729|0.099911|0.091364|0.076714|0.215025|0.210260|0.500000|
|3.942480|4.084026|3.228488|3.791195|9.721593|5.656676|7.971119|9.449600|8.888264|17.517038|8.816173|6.710533|0.198064|5.679858|4.481466|6.814587|5.258942|3.023768|2.662232|2.246161|2.111499|2.280106|2.722669|2.792688|2.065360|4.086604|2.466553|1.748712|1.549049|1.495046|1.353293|1.736018|1.307598|1.431739|0.105781|0.126005|0.090842|0.078102|0.086932|0.087470|0.118970|0.100478|0.088047|0.173997|0.215669|0.302527|0.500000|
|2.658980|2.839223|2.541067|2.612032|6.407167|4.138350|6.387192|7.844268|6.746527|8.830325|17.555566|8.886561|0.174329|6.809266|7.147224|12.808848|6.702515|3.818629|3.602226|2.872956|2.525948|2.598413|3.100870|3.028386|2.128405|4.065679|2.513440|1.719741|1.529568|1.495595|1.352930|1.720943|1.284459|1.400934|0.074962|0.077577|0.064231|0.061950|0.071489|0.071527|0.075709|0.073219|0.063298|0.198411|0.138736|0.215684|0.173356|0.500000|
|2.762665|2.806132|2.438645|2.586184|6.165443|3.901444|6.168549|6.732424|5.496183|8.812417|17.537821|8.792127|0.214267|5.496280|6.850721|10.224484|7.470888|4.120030|3.624875|2.917395|2.652942|2.830897|3.467040|3.323228|2.384369|4.671855|2.781901|1.912932|1.686092|1.650276|1.480347|1.870487|1.394703|1.529340|0.078031|0.083451|0.066635|0.060254|0.066654|0.068555|0.076895|0.070275|0.063194|0.139126|0.123180|0.210352|0.214940|0.303192|0.500000|
|3.694319|3.924935|3.745731|3.129241|8.939628|7.675518|14.718806|12.544957|5.677390|4.893491|5.493759|8.759671|0.214912|17.686850|6.868488|10.257588|7.501773|4.137429|3.632660|2.923406|2.660162|2.841576|3.484787|3.340629|2.373236|4.578833|2.780556|1.915641|1.664708|1.573917|1.412882|1.823304|1.392268|1.544911|0.114901|0.099402|0.085747|0.086622|0.101604|0.116975|0.084499|0.085049|0.075895|0.145233|0.127825|0.107862|0.127181|0.139691|0.122951|0.500000|
|3.084504|3.430429|3.250482|2.935602|7.998919|5.970875|9.463281|12.497471|7.076601|5.792759|6.858638|8.856799|0.174650|17.572037|7.078319|12.660190|6.662285|3.797652|3.576631|2.856556|2.515045|2.589570|3.090722|3.023277|2.116106|4.015085|2.505108|1.716705|1.516336|1.456443|1.317749|1.694896|1.280879|1.405331|0.090194|0.084875|0.073265|0.076219|0.092879|0.095711|0.080436|0.083001|0.070641|0.213517|0.144714|0.130080|0.132648|0.202222|0.139981|0.301815|0.500000|
|2.814793|2.677403|2.444636|2.309424|5.509890|3.768851|6.991756|5.645570|3.585643|4.045827|5.275925|7.658846|0.252431|5.316798|9.490667|10.888190|26.085627|9.369831|5.756112|4.316842|4.109670|4.972138|7.778977|5.408617|3.846799|7.927627|4.109907|2.723200|2.257836|2.137740|1.851484|2.325446|1.766830|2.005606|0.086275|0.081685|0.068346|0.060898|0.064535|0.072907|0.065768|0.061070|0.058224|0.091235|0.085627|0.094685|0.114659|0.125352|0.150549|0.151684|0.125075|0.500000|
|1.949290|1.965762|1.889756|1.766218|3.989667|2.613868|4.706394|4.062460|2.769105|2.946744|3.824551|4.428044|0.108612|3.828881|6.828497|15.107427|9.509271|8.898143|17.842650|8.896935|5.629995|4.928772|5.622472|4.919690|3.045739|5.402902|3.458314|2.192821|1.921131|1.886893|1.674769|2.096361|1.559106|1.719553|0.057751|0.054913|0.048961|0.047679|0.052082|0.055746|0.049460|0.048569|0.045068|0.078236|0.066591|0.074951|0.076171|0.112129|0.105785|0.105851|0.111095|0.143110|0.500000|
|1.610853|1.602180|1.558831|1.458254|3.143871|1.998541|3.649782|2.966815|2.046398|2.157171|2.599735|2.879225|0.075508|2.603445|3.736613|7.210853|5.659636|5.680285|8.963350|17.715020|8.976156|5.659135|4.973171|5.751916|3.284183|5.395650|3.838534|2.340394|2.088882|2.087268|1.855079|2.300508|1.692791|1.855000|0.047623|0.045236|0.041292|0.040103|0.042790|0.045880|0.040754|0.039981|0.037859|0.057398|0.051034|0.056224|0.057370|0.074409|0.073619|0.073712|0.073969|0.098478|0.215442|0.500000|
|1.559332|1.514932|1.469995|1.378135|2.912754|1.832358|3.397293|2.637035|1.807812|1.916070|2.240302|2.493428|0.068768|2.245552|3.048074|5.392069|4.937255|4.952184|5.624375|8.928067|17.697951|8.871871|5.639745|9.995770|4.818393|7.092292|5.624680|3.148037|2.775093|2.785669|2.401957|2.915895|2.141308|2.385739|0.046380|0.043933|0.040343|0.038236|0.039803|0.043346|0.038606|0.037340|0.036138|0.049587|0.045857|0.049852|0.052459|0.061765|0.064447|0.064600|0.061523|0.092974|0.124013|0.216470|0.500000|
|2.296888|2.143096|2.005673|1.887435|4.181394|2.717230|5.148924|3.857213|2.538310|2.784066|3.329055|4.065000|0.125046|3.345735|4.859887|7.119084|10.111030|8.892666|5.626540|4.980736|5.655520|8.955427|17.811255|9.600549|6.919447|15.262706|6.301009|3.883300|3.014557|2.805677|2.332447|2.874971|2.196470|2.569588|0.070264|0.066065|0.057837|0.051385|0.052801|0.059782|0.053491|0.049842|0.048845|0.066137|0.063453|0.068975|0.079674|0.084303|0.097558|0.098057|0.084107|0.240110|0.123876|0.107991|0.124170|0.500000|
|1.611397|1.531063|1.476669|1.389558|2.900320|1.811394|3.394958|2.546860|1.736209|1.848862|2.113918|2.364201|0.067811|2.120873|2.754202|4.630199|4.585898|4.292456|4.078893|4.951420|7.705945|9.380187|5.767832|26.078266|9.437838|10.862821|10.886277|4.974536|4.102759|4.006985|3.211197|3.795824|2.826971|3.302392|0.048218|0.045615|0.041943|0.038699|0.039471|0.043591|0.039048|0.037220|0.036683|0.046755|0.044548|0.047893|0.051827|0.056688|0.061306|0.061533|0.056558|0.092691|0.092559|0.117128|0.236037|0.144092|0.500000|
|1.558312|1.458291|1.408725|1.328096|2.709529|1.668476|3.147270|2.294267|1.564681|1.654871|1.836112|2.035925|0.059519|1.858945|2.258461|3.752942|3.655021|3.123893|2.882059|3.207291|4.155122|4.975501|3.994475|10.662297|9.373681|10.940247|26.024629|9.143137|7.160964|6.144993|4.468954|5.251200|4.087629|5.225115|0.046657|0.044090|0.041074|0.037341|0.037358|0.041525|0.037307|0.035328|0.035422|0.041787|0.040757|0.042995|0.047077|0.048724|0.053049|0.054155|0.049079|0.076861|0.068953|0.079553|0.121467|0.112888|0.245087|0.500000|
|1.737909|1.584424|1.499483|1.448243|2.915739|1.771891|3.327873|2.402110|1.648283|1.771332|1.926416|2.111785|0.063858|1.897900|2.238442|3.607857|3.611290|2.862690|2.502029|2.572313|3.054971|3.787155|3.598773|6.650207|7.413202|13.861947|12.642157|17.637210|8.908189|6.564361|4.571047|5.433193|4.386311|6.038779|0.051905|0.050045|0.045979|0.039947|0.039264|0.043853|0.041156|0.038000|0.038763|0.043204|0.043364|0.045971|0.051712|0.049884|0.056456|0.054752|0.049043|0.079958|0.061277|0.063521|0.082570|0.113629|0.123630|0.180941|0.500000|
|1.713448|1.563960|1.503766|1.418804|2.853554|1.741674|3.320475|2.336685|1.582848|1.667376|1.804736|2.008294|0.060304|1.850553|2.133802|3.466811|3.415425|2.722005|2.413033|2.505548|2.981925|3.627245|3.384669|6.420088|6.623747|11.120078|12.317645|17.543571|8.901289|5.581786|4.209759|5.422962|4.777458|7.309797|0.051658|0.048582|0.045579|0.040204|0.039325|0.044377|0.039891|0.037275|0.038148|0.041657|0.041717|0.043092|0.048357|0.047052|0.051913|0.054258|0.047966|0.074872|0.059266|0.062327|0.081723|0.104510|0.122915|0.208451|0.303819|0.500000|
|1.401552|1.310195|1.249201|1.217473|2.426004|1.462629|2.700653|2.019032|1.413341|1.519781|1.661736|1.770791|0.051819|1.598740|1.912493|3.192629|2.999917|2.450447|2.284216|2.466694|2.960365|3.344260|2.940192|5.827393|5.074814|7.799209|9.359290|6.909287|8.866253|17.737645|8.920805|7.753468|5.054290|5.674152|0.041186|0.040225|0.037202|0.033322|0.033203|0.036226|0.034594|0.032376|0.032592|0.037695|0.037178|0.040178|0.043551|0.044051|0.048932|0.045455|0.042317|0.063430|0.056461|0.062976|0.085517|0.084539|0.125109|0.175395|0.180293|0.139526|0.500000|
|1.200790|1.128643|1.083272|1.059958|2.070830|1.233625|2.267984|1.695585|1.196441|1.274077|1.370916|1.441241|0.041796|1.325081|1.534673|2.599094|2.336198|1.869261|1.785641|1.919093|2.210888|2.372277|2.138982|3.841044|3.107665|5.019923|5.215412|4.083519|5.658491|8.923297|17.705673|12.712614|5.927408|5.054662|0.034995|0.034321|0.032196|0.029121|0.028904|0.031246|0.030056|0.028290|0.028577|0.032088|0.031762|0.034007|0.036393|0.036648|0.040049|0.037564|0.035361|0.048974|0.045249|0.050435|0.064628|0.060737|0.083325|0.107195|0.106761|0.096387|0.214845|0.500000|
|1.233497|1.145683|1.112519|1.069256|2.062754|1.224915|2.287695|1.647272|1.145437|1.196328|1.265686|1.352951|0.039598|1.273904|1.414534|2.377603|2.140834|1.675671|1.578205|1.660235|1.882890|2.053062|1.909168|3.289053|2.735606|4.572819|4.583661|4.088415|5.658139|5.050421|5.922746|12.727968|17.703502|8.906024|0.036230|0.034864|0.033486|0.030213|0.029445|0.032288|0.030052|0.028367|0.029129|0.030556|0.030669|0.031664|0.034391|0.033634|0.036316|0.036683|0.033751|0.045476|0.040281|0.043465|0.053929|0.055412|0.069063|0.095460|0.101392|0.113227|0.109232|0.129989|0.500000|
|1.456922|1.338274|1.296906|1.232187|2.412120|1.447299|2.735486|1.934933|1.327455|1.386956|1.476084|1.607280|0.047616|1.507001|1.684591|2.790472|2.600730|2.041299|1.876796|1.960592|2.262073|2.565590|2.395558|4.251354|3.768744|6.325914|6.625540|6.935123|8.871513|5.668471|5.057102|7.762730|8.915517|17.719584|0.043346|0.041146|0.039339|0.035072|0.034071|0.037963|0.034582|0.032494|0.033457|0.035165|0.035374|0.036298|0.040086|0.038871|0.042287|0.043842|0.039511|0.056029|0.047247|0.050310|0.063718|0.071196|0.086793|0.133260|0.156584|0.222195|0.123840|0.109286|0.214995|0.500000|
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