Version2.4
2021-06-09T04:32:08Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
30-Nov-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc(cc1)n2c3c(cn2)c(nc(n3)NCCN4CCOCC4)Nc5c(c6c(s5)CCC6)C(=O)N C41026285
RHF
6-31G(d)
(6D,7F)
c1ccc(cc1)n2c3c(cn2)c(nc(n3)NCCN4CCOCC4)Nc5c(c6c(s5)CCC6)C(=O)N
C01[X(C25H28N8O2S1)]
186
C1
600
NC(=O)c1c(sc2c1CCC2)Nc1nc(NCCN2CCOCC2)nc2c1cnn2c1ccccc1
NC(=O)c1c(sc2c1CCC2)Nc1nc(NCCN2CCOCC2)nc2c1cnn2c1ccccc1
NC(=O)c1c(Nc2nc(NCCN3CCOCC3)nc4n(ncc24)c5ccccc5)sc6CCCc16
InChIKey=HBOJNEBJMHCCKP-UHFFFAOYSA-N
InChI=1S/C25H28N8O2S/c26-21(34)20-17-7-4-8-19(17)36-24(20)29-22-18-15-28-33(16-5-2-1-3-6-16)23(18)31-25(30-22)27-9-10-32-11-13-35-14-12-32/h1-3,5-6,15H,4,7-14H2,(H2,26,34)(H2,27,29,30,31)
InChI=1/C25H28N8O2S/c26-21(34)20-17-7-4-8-19(17)36-24(20)29-22-18-15-28-33(16-5-2-1-3-6-16)23(18)31-25(30-22)27-9-10-32-11-13-35-14-12-32/h1-3,5-6,15H,4,7-14H2,(H2,26,34)(H2,27,29,30,31)/f/h27,29H,26H2
c1ccc(cc1)n2c3c(cn2)c(nc(n3)NCCN4CCOCC4)Nc5c(c6c(s5)CCC6)C(=O)N
C01[X(C25H28N8O2S1)]
186
C01
600
NC(=O)c1c(sc2c1CCC2)Nc1nc(NCCN2CCOCC2)nc2c1cnn2c1ccccc1
NC(=O)[C]1[C](SC2=[C]1CCC2)N[C]1[N][C]([N][C]2[C]1[CH]=[N][N@@]2[C]1[CH][CH][CH][CH][CH]1)NCCN1CCOCC1
NC(=O)[C]1[C](N[C]2[N][C]([N][C]3[C]2C=NN3[C]4[CH][CH][CH][CH][CH]4)NCCN5CCOCC5)SC6=C1CCC6
InChIKey=HBOJNEBJMHCCKP-UHFFFAOYSA-N
InChI=1S/C25H28N8O2S/c26-21(34)20-17-7-4-8-19(17)36-24(20)29-22-18-15-28-33(16-5-2-1-3-6-16)23(18)31-25(30-22)27-9-10-32-11-13-35-14-12-32/h1-3,5-6,15H,4,7-14H2,(H2,26,34)(H2,27,29,30,31)
InChI=1/C25H28N8O2S/c26-21(34)20-17-7-4-8-19(17)36-24(20)29-22-18-15-28-33(16-5-2-1-3-6-16)23(18)31-25(30-22)27-9-10-32-11-13-35-14-12-32/h1-3,5-6,15H,4,7-14H2,(H2,26,34)(H2,27,29,30,31)/f/h27,29H,26H2
3889.2196095829
-1945.8470985
1-A
25537.3295
133
467
600
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10.20582
-5.0618 -1.0113 -0.8878
5.2376
|XX|YY|ZZ|XY|XZ|YZ|
-213.6454 -196.3395 -217.2790 32.2789 6.4236 -0.2329
|XX|YY|ZZ|XY|XZ|YZ|
-4.5574 12.7484 -8.1910 32.2789 6.4236 -0.2329
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-39.5674 -170.7955 1.7184 -41.2388 -79.6726 16.7970 -40.7087 22.5445 -83.5880 -10.4927
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-19408.1551 -12959.5088 -567.7962 960.1893 401.3873 1083.7442 21.7081 -20.6078 13.2852 -5744.5672 -3489.3753 -2323.3920 -163.5655 221.6733 -138.6251
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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|
12.0893 14.5293 20.5538 22.0142 26.3378 35.8458 49.5750 56.8289 71.1194 75.5487 98.4693 101.2517 119.8039 134.2034 143.9856 154.1725 162.8920 181.2390 186.7126 207.7211 224.7285 231.7481 246.3147 260.8441 263.2499 272.2462 289.9445 326.8386 336.5435 352.1142 369.8840 378.1974 385.5357 395.3957 409.9509 426.5372 457.5076 461.2635 477.7288 483.4052 496.6577 534.7365 552.0372 576.0537 580.1133 580.3424 587.6603 619.1406 638.5000 670.1200 676.5617 684.4390 689.7257 702.4421 710.5355 731.1655 761.3132 765.5789 768.8660 777.3154 803.1213 829.7113 832.7882 855.9676 861.1554 876.7353 889.5188 900.4587 906.9793 919.1758 929.7984 947.1480 950.6106 973.2501 977.6300 982.2850 1002.0054 1003.0643 1011.8435 1038.1531 1054.0879 1090.7708 1094.3399 1103.0849 1114.3725 1119.6861 1120.5426 1129.3708 1136.1179 1148.2435 1162.6617 1167.0099 1181.7645 1198.0639 1204.2902 1206.9686 1211.9822 1227.2425 1237.0285 1257.3571 1268.9415 1276.3572 1282.0133 1286.4587 1288.5691 1303.5422 1321.4317 1336.3721 1345.1122 1351.6843 1354.9256 1356.4335 1375.7380 1384.6252 1400.1493 1417.5857 1424.8019 1438.9439 1441.6443 1464.4774 1468.4812 1471.5450 1474.4279 1478.1768 1479.7299 1490.5652 1494.9120 1507.8664 1544.0905 1546.9646 1557.7992 1561.7310 1570.5075 1583.8952 1591.0014 1605.5000 1629.0173 1632.9289 1638.9344 1639.9456 1648.0755 1649.1298 1650.7689 1661.9521 1666.0305 1666.3074 1676.6389 1680.2914 1695.3897 1730.6171 1768.0746 1781.0049 1787.4678 1797.9513 1800.7446 1806.8771 1834.8385 1901.9125 3111.5881 3124.9086 3135.4668 3174.8950 3187.1808 3196.3564 3202.3368 3223.9808 3230.2095 3244.5854 3245.8338 3249.6792 3258.2971 3272.4479 3281.0931 3283.7793 3287.2123 3314.7269 3357.5638 3369.7792 3385.5261 3423.2235 3429.4408 3437.3092 3747.1183 3846.1154 3875.6701 3982.8084
4.2023 3.5013 5.7159 5.6817 4.5407 4.6222 5.6378 6.5437 4.7349 3.8726 5.4601 2.9029 4.7017 3.7275 2.9004 6.5168 3.0418 4.0454 5.2521 5.2380 6.1821 4.7862 3.9907 4.9009 3.6410 2.2897 4.5554 5.4726 1.2719 5.2769 2.4224 4.5574 5.7926 5.0115 10.4776 3.5867 2.9739 2.3884 5.6810 5.9535 1.2894 2.7340 3.4141 5.4239 2.8678 1.6985 3.4881 4.6182 6.1618 3.9008 5.2467 2.7087 3.5672 5.7121 4.3313 2.3821 4.6030 3.8589 3.1897 4.7617 1.3991 6.8607 7.7438 1.6108 1.4664 5.8090 2.3474 3.1948 7.3704 3.4449 5.7774 1.5724 1.2484 3.4083 2.8197 3.2646 1.7018 2.1789 1.3580 1.4429 6.1035 5.9382 2.1270 1.3656 3.4544 3.9199 1.3547 2.9059 2.1947 2.5392 1.7713 2.9996 2.0653 2.0111 2.2192 1.8884 1.7907 2.7087 4.6292 2.4737 1.9998 1.7219 2.0962 2.4945 3.3847 1.1574 2.2203 1.6724 1.3903 1.0934 1.4524 1.9369 2.9419 1.7308 2.5545 1.3727 1.7249 1.2600 4.5548 1.1711 1.3772 1.7313 1.8195 1.6850 1.4947 1.7168 2.2021 1.2632 1.6428 3.4391 2.6407 2.5279 1.5483 4.4623 1.7027 1.8101 2.4150 1.1055 1.0895 5.2311 1.0977 1.1019 1.0996 1.1219 1.1179 1.1180 1.1834 2.1754 5.7465 2.8862 5.6166 4.5617 5.7132 4.0924 1.5054 4.8624 3.9772 5.3148 1.0740 1.0738 1.0737 1.0716 1.0691 1.0702 1.0669 1.0730 1.0763 1.0959 1.0906 1.0819 1.0881 1.0888 1.1073 1.0961 1.0974 1.0972 1.0871 1.0923 1.0974 1.0941 1.0987 1.0938 1.0795 1.0492 1.0775 1.1022
0.0004 0.0004 0.0014 0.0016 0.0019 0.0035 0.0082 0.0125 0.0141 0.0130 0.0312 0.0175 0.0398 0.0396 0.0354 0.0913 0.0476 0.0783 0.1079 0.1332 0.1840 0.1515 0.1427 0.1965 0.1487 0.1000 0.2256 0.3444 0.0849 0.3855 0.1953 0.3841 0.5073 0.4616 1.0375 0.3845 0.3668 0.2994 0.7639 0.8197 0.1874 0.4606 0.6130 1.0604 0.5686 0.3370 0.7097 1.0430 1.4801 1.0321 1.4150 0.7476 0.9998 1.6606 1.2884 0.7503 1.5719 1.3326 1.1110 1.6952 0.5317 2.7827 3.1643 0.6954 0.6407 2.6308 1.0943 1.5262 3.5722 1.7148 2.9428 0.8311 0.6647 1.9021 1.5878 1.8559 1.0067 1.2917 0.8192 0.9163 3.9956 4.1627 1.5008 0.9791 2.5275 2.8954 1.0022 2.1838 1.6691 1.9725 1.4107 2.4069 1.6994 1.7008 1.8963 1.6209 1.5498 2.4036 4.1736 2.3042 1.8972 1.6527 2.0298 2.4323 3.3112 1.1587 2.2843 1.7598 1.4821 1.1770 1.5710 2.0997 3.2805 1.9551 2.9506 1.6253 2.0631 1.5371 5.5774 1.4798 1.7498 2.2089 2.3305 2.1693 1.9283 2.2473 2.8994 1.6921 2.3077 4.8490 3.7756 3.6327 2.2500 6.5957 2.5394 2.7489 3.7758 1.7368 1.7243 8.2891 1.7566 1.7656 1.7655 1.8258 1.8281 1.8290 1.9601 3.6187 9.7317 5.0931 10.3449 8.5253 10.7548 7.7945 2.8761 9.3532 7.8891 11.3272 6.1267 6.1779 6.2191 6.3642 6.3988 6.4418 6.4464 6.5712 6.6169 6.7977 6.7699 6.7313 6.8060 6.8700 7.0236 6.9636 6.9866 7.1030 7.2207 7.3080 7.4108 7.5540 7.6132 7.6145 8.9303 9.1448 9.5361 10.3013
0.0501 0.1628 0.5941 0.1716 1.0313 1.1085 0.4215 0.2381 5.6373 0.9554 1.2085 8.0592 2.5740 4.6781 0.5906 0.3160 1.3190 3.9572 4.9046 1.7934 4.8720 8.6320 1.5713 2.3550 1.9334 3.1430 1.5095 7.1653 265.1127 5.3534 18.4455 10.4025 5.2213 1.7795 2.3917 2.0497 1.4018 1.5065 1.6133 4.7013 108.9647 0.1805 13.1836 2.6979 16.7513 22.1780 2.2100 4.8381 7.9318 7.9863 0.6891 3.9861 19.5378 13.2342 38.4979 2.8490 8.6047 5.7182 22.3377 40.9607 44.2991 6.3232 7.3011 50.3235 8.9296 55.7698 4.6949 1.7629 117.0489 6.5204 9.2936 0.2200 0.5256 23.2690 24.4379 33.6695 5.0877 13.9467 4.2776 19.9396 126.4168 0.1119 0.2742 1.1214 45.4116 1.4077 1.1942 8.9817 4.9169 6.4671 2.3120 7.8463 17.2538 19.0032 13.0461 3.4748 26.4010 52.9858 3.0995 1.0399 7.3168 22.9161 63.3371 9.6498 91.5211 1.9870 32.2835 3.6042 3.5218 2.3621 5.3090 31.3140 83.0973 32.1181 47.3872 44.6307 48.0385 1.8863 460.6953 31.9744 39.1409 196.1005 122.2737 56.3233 28.0414 87.6217 57.1254 1.7385 35.0758 197.9199 182.0331 215.0269 105.3209 383.9860 6.0681 8.8911 94.9007 0.9600 2.5283 236.2946 3.0997 0.3506 7.4070 5.0018 11.4630 11.5929 84.9233 147.1125 489.9433 1008.8170 100.0864 292.8955 180.0401 679.6597 172.0375 274.7981 1019.4560 264.7510 34.1268 20.8873 134.9499 59.9345 18.0881 100.0370 52.3468 28.5707 20.2445 27.0783 10.8479 75.0565 74.7885 53.1812 55.0408 70.3364 53.2717 25.0285 0.2366 27.5491 50.3365 1.8096 5.2800 0.8151 226.6962 78.4999 47.4909 66.1559
3.4060 1.2011 1.0970 0.3920 4.6312 2.9020 1.1791 1.5548 1.1833 0.4403 0.5431 0.4217 0.3701 0.5201 0.3753 1.8389 0.5465 0.0781 1.8514 1.9067 1.7380 1.6283 0.3192 2.5409 0.1620 0.5618 2.7225 1.0140 2.3008 0.4240 0.1197 2.0882 0.4151 0.7708 3.7742 0.6436 0.6963 0.8318 1.6594 0.7113 2.7616 2.7166 1.7300 0.6825 18.4024 9.9270 2.0139 4.0297 2.2716 6.4544 2.8966 1.1426 2.9353 2.3900 5.3414 5.5466 1.8598 0.7046 1.7392 0.9250 0.4130 0.9006 2.7707 0.3214 5.9504 3.6990 11.1580 2.9223 0.4404 27.9123 5.9669 2.6697 2.4707 2.5218 1.6035 2.1105 0.6964 0.6711 3.8505 2.6037 0.8662 58.5900 12.5815 0.9756 8.7086 3.9725 0.8604 8.3828 9.4712 3.3102 3.9446 7.7302 4.6754 4.4359 2.3468 0.4494 8.5579 8.7649 9.6881 23.7063 3.0330 5.9749 3.6020 0.6298 3.2842 7.9119 6.5021 0.7378 9.7142 13.4235 31.4333 48.4405 54.3568 8.6426 212.7887 13.4757 79.0114 7.3560 25.7165 24.5724 31.3046 26.8564 85.1583 17.9749 18.0270 73.1554 12.5809 4.0849 9.1883 180.6758 58.8159 34.0627 27.1613 23.6868 8.1216 18.9982 15.4916 15.7847 16.9317 155.3935 10.5249 28.7781 7.1227 12.7254 19.0271 17.5087 13.1721 11.7814 66.3506 45.4968 309.5386 41.2117 40.9120 37.1837 15.1647 95.7166 121.8483 11.8654 22.1919 8.9073 183.1711 126.5167 11.2840 95.8682 132.2498 60.9196 69.6791 109.1531 21.1963 177.5580 82.2242 85.3720 142.4549 107.5361 174.0907 38.3999 56.1760 127.4346 261.8170 79.7042 82.7501 62.5998 128.6459 137.8100 52.3856 48.4811
0.7492 0.7497 0.7414 0.7325 0.7307 0.7165 0.7404 0.7210 0.7184 0.7499 0.6666 0.7229 0.7283 0.3440 0.7495 0.5634 0.7396 0.7500 0.4049 0.1466 0.6415 0.1432 0.7055 0.7125 0.4662 0.5517 0.6950 0.6260 0.5044 0.6650 0.7293 0.2565 0.6830 0.5004 0.3725 0.3429 0.4301 0.3350 0.6075 0.1533 0.5980 0.7481 0.6147 0.6968 0.4154 0.5032 0.6349 0.6925 0.7212 0.2693 0.7146 0.4290 0.4179 0.7352 0.5486 0.2223 0.6391 0.7378 0.5132 0.7212 0.5058 0.3548 0.2334 0.3072 0.2613 0.6762 0.1395 0.2056 0.6869 0.1018 0.7383 0.6797 0.6561 0.0648 0.4348 0.3542 0.7500 0.4394 0.6517 0.6860 0.7388 0.1638 0.7122 0.2598 0.6077 0.6336 0.6011 0.1948 0.3036 0.5416 0.7499 0.1035 0.3064 0.7235 0.6574 0.6893 0.4173 0.5859 0.5684 0.3410 0.3232 0.7430 0.7495 0.5570 0.7489 0.1852 0.5196 0.6253 0.3946 0.5740 0.4629 0.2817 0.3771 0.2167 0.2507 0.3019 0.4252 0.5508 0.3730 0.5697 0.4052 0.7460 0.4264 0.2375 0.3701 0.4516 0.1754 0.7493 0.1521 0.2360 0.5878 0.2800 0.1728 0.5009 0.1325 0.5556 0.2110 0.7037 0.7417 0.2152 0.7500 0.6611 0.7216 0.7349 0.5450 0.6496 0.7447 0.2811 0.7490 0.7460 0.2185 0.5757 0.7497 0.4524 0.2335 0.3716 0.6657 0.2293 0.2845 0.7398 0.2083 0.2310 0.7499 0.1775 0.2064 0.1906 0.4371 0.7108 0.4531 0.0382 0.4050 0.2097 0.7018 0.7468 0.1821 0.3919 0.6658 0.7445 0.1636 0.1702 0.2832 0.1836 0.1897 0.1762 0.1830 0.7497
0.8566 0.8569 0.8515 0.8456 0.8444 0.8348 0.8508 0.8379 0.8361 0.8571 0.8000 0.8392 0.8428 0.5119 0.8568 0.7207 0.8503 0.8571 0.5764 0.2558 0.7816 0.2505 0.8274 0.8321 0.6360 0.7111 0.8201 0.7700 0.6705 0.7988 0.8435 0.4083 0.8116 0.6670 0.5428 0.5106 0.6015 0.5019 0.7558 0.2658 0.7484 0.8559 0.7613 0.8213 0.5870 0.6695 0.7767 0.8183 0.8380 0.4243 0.8336 0.6004 0.5894 0.8474 0.7085 0.3637 0.7798 0.8491 0.6783 0.8380 0.6718 0.5238 0.3785 0.4701 0.4144 0.8068 0.2448 0.3411 0.8144 0.1847 0.8495 0.8093 0.7923 0.1217 0.6061 0.5231 0.8571 0.6106 0.7892 0.8138 0.8498 0.2815 0.8319 0.4125 0.7560 0.7757 0.7509 0.3261 0.4658 0.7026 0.8571 0.1876 0.4691 0.8396 0.7933 0.8160 0.5889 0.7388 0.7248 0.5085 0.4886 0.8526 0.8568 0.7155 0.8564 0.3125 0.6839 0.7695 0.5659 0.7294 0.6329 0.4395 0.5477 0.3562 0.4009 0.4638 0.5967 0.7103 0.5434 0.7259 0.5768 0.8545 0.5978 0.3839 0.5403 0.6222 0.2985 0.8567 0.2640 0.3819 0.7404 0.4375 0.2946 0.6675 0.2341 0.7143 0.3485 0.8261 0.8517 0.3542 0.8571 0.7960 0.8383 0.8472 0.7055 0.7876 0.8536 0.4388 0.8565 0.8545 0.3587 0.7307 0.8570 0.6230 0.3787 0.5419 0.7993 0.3730 0.4430 0.8504 0.3448 0.3753 0.8571 0.3015 0.3422 0.3202 0.6083 0.8309 0.6236 0.0736 0.5765 0.3467 0.8248 0.8551 0.3081 0.5631 0.7994 0.8535 0.2812 0.2908 0.4414 0.3102 0.3189 0.2996 0.3093 0.8570
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 6 6 7 6 6 6 7 6 7 6 7 7 6 6 7 6 6 8 6 6 7 6 6 6 6 16 6 6 6 6 8 7 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 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 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
19377.5288 27302.3697 45844.8396
0.99999 0.00454 0.00054 -0.00454 0.99999 -0.00123 -0.00054 0.00123 1.00000
1
0.00447 0.00317 0.00189
0.09314 0.06610 0.03937
17.39 20.90 29.57 31.67 37.89 51.57 71.33 81.76 102.32 108.70 141.68 145.68 172.37 193.09 207.16 221.82 234.37 260.76 268.64 298.86 323.33 333.43 354.39 375.30 378.76 391.70 417.17 470.25 484.21 506.61 532.18 544.14 554.70 568.89 589.83 613.69 658.25 663.66 687.35 695.51 714.58 769.37 794.26 828.81 834.65 834.98 845.51 890.81 918.66 964.15 973.42 984.76 992.36 1010.66 1022.30 1051.98 1095.36 1101.50 1106.23 1118.38 1155.51 1193.77 1198.20 1231.55 1239.01 1261.43 1279.82 1295.56 1304.94 1322.49 1337.77 1362.73 1367.72 1400.29 1406.59 1413.29 1441.66 1443.19 1455.82 1493.67 1516.60 1569.38 1574.51 1587.09 1603.33 1610.98 1612.21 1624.91 1634.62 1652.07 1672.81 1679.07 1700.30 1723.75 1732.70 1736.56 1743.77 1765.73 1779.81 1809.06 1825.72 1836.39 1844.53 1850.93 1853.96 1875.51 1901.25 1922.74 1935.32 1944.77 1949.44 1951.61 1979.38 1992.17 2014.50 2039.59 2049.97 2070.32 2074.20 2107.06 2112.82 2117.22 2121.37 2126.77 2129.00 2144.59 2150.84 2169.48 2221.60 2225.74 2241.33 2246.98 2259.61 2278.87 2289.10 2309.96 2343.79 2349.42 2358.06 2359.52 2371.21 2372.73 2375.09 2391.18 2397.05 2397.44 2412.31 2417.56 2439.29 2489.97 2543.86 2562.47 2571.77 2586.85 2590.87 2599.69 2639.92 2736.43 4476.88 4496.05 4511.24 4567.97 4585.64 4598.84 4607.45 4638.59 4647.55 4668.23 4670.03 4675.56 4687.96 4708.32 4720.76 4724.63 4729.57 4769.15 4830.79 4848.36 4871.02 4925.26 4934.20 4945.52 5391.27 5533.70 5576.22 5730.37
0.562378
0.592108
0.593053
0.496201
-1945.284720
-1945.254990
-1945.254046
-1945.350898
3.248432D-04
MUNgauss
RevisionA2.1
retrievium
09-Jun-2021
DUDE c1ccc(cc1)n2c3c(cn2)c(nc(n3)NCCN4CCOCC4)Nc5c(c6c(s5)CCC6)C(=O)N C41026285
RHF
6-31G(d)
(6D,10F)
C1
504.205594
|X|Y|Z|
121.010196 102.293678 20.732954
63.549282
33
|36.858105|
|13.748206|36.858105|
|7.920551|13.773977|36.858105|
|6.860400|7.947648|13.715147|36.858105|
|7.912499|6.875727|7.917194|13.728704|36.858105|
|13.765773|7.971642|6.885059|7.953202|13.751422|36.858105|
|4.542669|5.169673|7.880261|13.444573|7.808570|5.148983|53.358707|
|3.680541|3.915695|5.186846|7.597265|6.237196|4.310559|19.214221|36.858105|
|2.996330|3.254706|4.199485|5.303899|4.374372|3.333271|11.807624|13.701586|36.858105|
|3.082917|3.514417|4.708609|5.493952|4.183630|3.279721|12.134577|8.548116|13.368470|36.858105|
|3.814840|4.562912|6.777897|7.928609|5.241364|3.996414|18.949506|8.519663|8.543049|14.845580|53.358707|
|2.527629|2.667714|3.250744|3.946257|3.537803|2.818521|7.416536|8.057873|13.561679|7.168596|7.149184|36.858105|
|2.486936|2.547594|3.016632|3.708192|3.535370|2.835729|6.482572|7.138031|8.083825|5.061574|5.750568|14.526651|53.358707|
|2.860752|2.861231|3.376899|4.354249|4.363858|3.387571|7.368158|8.605716|7.172782|4.726714|5.887015|8.356237|19.262452|36.858105|
|3.561303|3.561674|4.356027|6.183870|6.208096|4.376826|10.770451|14.349863|7.889577|5.409142|7.351403|6.878647|10.839600|14.404485|53.358707|
|2.641265|2.566065|2.900360|3.608914|3.835421|3.143363|5.564807|5.534108|4.759272|3.545866|4.570312|5.461190|11.315046|14.142283|11.452550|53.358707|
|2.204372|2.154403|2.393442|2.847266|2.969869|2.543766|4.338277|4.061471|3.835143|2.982531|3.773017|4.649793|9.303927|7.681782|7.132609|17.905246|36.858105|
|2.079309|1.991759|2.153508|2.518270|2.705801|2.401482|3.670841|3.248798|3.006683|2.461697|3.203497|3.420530|6.085616|5.118934|5.567837|10.706043|12.483667|36.858105|
|1.797330|1.735495|1.863160|2.127789|2.246982|2.031060|3.097234|2.675573|2.565171|2.152787|2.780934|2.939350|5.001878|3.871887|4.335605|6.975431|7.721188|13.139157|53.358707|
|1.678558|1.605799|1.699938|1.922769|2.053312|1.891537|2.749308|2.316090|2.210562|1.898810|2.482418|2.467035|4.036016|3.140423|3.687037|5.397003|5.112388|7.874843|17.833330|36.858105|
|1.485270|1.432732|1.513016|1.686347|1.775172|1.647885|2.415158|2.008959|1.956234|1.706695|2.220376|2.186031|3.481022|2.615846|3.106609|4.258624|3.931717|5.082732|10.657663|12.534392|36.858105|
|1.441961|1.397877|1.474452|1.629789|1.701802|1.586033|2.330766|1.930323|1.885505|1.653223|2.151236|2.102240|3.321384|2.483629|2.965803|3.993370|3.665578|4.536868|9.198831|7.911593|13.613635|73.516695|
|1.510437|1.475881|1.571036|1.741707|1.800254|1.660164|2.519401|2.112232|2.079167|1.803422|2.325825|2.356097|3.771459|2.781547|3.254132|4.486950|4.302957|5.074426|10.651107|6.800831|8.205511|24.207523|36.858105|
|1.716188|1.669038|1.785950|2.008517|2.093563|1.910733|2.910818|2.483503|2.398460|2.038957|2.636987|2.727850|4.525304|3.449607|3.949004|5.901983|6.054567|7.846771|17.823180|7.994288|6.804475|14.070392|12.534471|36.858105|
|2.181709|2.317104|2.766234|3.188584|2.865125|2.373722|5.659381|5.268947|7.984161|6.003913|5.927991|14.042003|11.214242|5.393823|6.284225|5.632260|3.880782|2.969956|3.645143|2.274518|2.071859|3.561829|2.248094|2.521822|53.358707|
|1.904522|1.995874|2.316414|2.620075|2.426063|2.064166|4.394740|3.938433|5.133399|4.194477|4.511458|7.697726|8.942734|4.488961|5.067474|5.146763|3.852848|2.974219|3.794456|2.356139|2.189518|3.773024|2.404536|2.639607|18.876247|36.858105|
|1.708759|1.797531|2.060802|2.272145|2.102538|1.824678|3.714252|3.157002|3.974742|3.557102|3.914567|5.126826|6.072294|3.394521|4.028498|4.050116|3.060590|2.491568|3.266378|2.080394|1.978909|3.429884|2.162290|2.303617|10.705791|13.858502|36.858105|
|1.545758|1.608020|1.811920|1.986525|1.874303|1.650775|3.157705|2.661532|3.166064|2.834675|3.253289|3.973871|5.148609|2.992503|3.520572|3.749102|2.960512|2.465217|3.344821|2.138277|2.081056|3.624147|2.295120|2.380098|7.125213|8.203998|13.159905|36.858105|
|1.567053|1.613229|1.809388|2.004920|1.920104|1.689704|3.166626|2.719745|3.149614|2.725326|3.174024|4.059359|5.663441|3.269881|3.720260|4.221227|3.496103|2.870610|3.971670|2.485255|2.427056|4.222738|2.724755|2.818566|6.790283|7.734877|8.194914|14.286289|36.858105|
|1.808266|1.855577|2.109169|2.398806|2.301812|1.981910|3.876962|3.504352|4.100330|3.297841|3.784105|5.873338|8.956956|4.641389|4.910331|5.849383|4.923606|3.669895|4.840548|2.889438|2.694714|4.633496|3.038186|3.340870|9.414709|10.940643|7.329730|7.423973|11.003468|388.023441|
|1.411842|1.442842|1.594560|1.749812|1.696725|1.516734|2.699405|2.272922|2.540909|2.246291|2.688166|3.113294|4.434985|2.719937|3.153521|3.648804|3.084928|2.670220|3.858686|2.469367|2.505300|4.396929|2.822883|2.781690|4.881180|4.807431|5.153757|7.982768|12.689864|45.793517|36.858105|
|1.317797|1.356283|1.495467|1.618154|1.555059|1.399972|2.485866|2.049621|2.307077|2.103743|2.520670|2.740073|3.745900|2.332208|2.785051|3.077012|2.507546|2.206607|3.142315|2.057259|2.091655|3.701519|2.331675|2.291588|4.376129|4.175504|4.976267|7.969897|8.095876|33.300949|12.286045|36.858105|
|1.378971|1.431587|1.592586|1.720987|1.633030|1.460470|2.678543|2.200907|2.545256|2.352085|2.768045|3.026612|3.964706|2.422704|2.921048|3.103071|2.452560|2.122951|2.935888|1.921756|1.911104|3.348553|2.092425|2.112241|5.085429|4.987634|6.941131|12.594842|8.131739|34.380187|7.647417|12.282168|36.858105|
|1.693116|1.804447|2.075631|2.246558|2.043916|1.783339|3.670154|2.998652|3.816589|3.696017|4.031907|4.473233|5.045142|2.966377|3.694184|3.506076|2.565555|2.143042|2.788945|1.810679|1.723178|2.991151|1.858431|1.974542|8.898598|7.646097|12.895262|7.259584|5.088915|33.708405|3.806341|3.956034|5.540455|36.858105|
|1.837997|1.986200|2.320222|2.500312|2.224653|1.925254|4.166379|3.347350|4.429297|4.542437|4.764931|4.899092|5.195569|3.092930|3.965091|3.561114|2.525521|2.106680|2.694379|1.752272|1.649657|2.862152|1.771440|1.904960|9.669280|6.653606|8.054766|5.132310|4.067195|29.586433|3.149373|3.186872|4.104525|15.689754|73.516695|
|1.520528|1.614849|1.828889|1.950812|1.792377|1.589432|3.103282|2.478109|3.014837|2.983834|3.392050|3.399612|4.023105|2.460066|3.100305|2.989272|2.212058|1.897176|2.507690|1.652750|1.594971|2.775579|1.709782|1.785496|6.090793|5.172063|7.874525|6.378309|4.436771|27.104935|3.610745|4.052990|6.007428|14.079034|15.230947|53.358707|
|17.718550|8.900038|5.637164|4.945547|5.633369|8.905972|4.921359|3.055617|2.563625|2.630305|4.291859|2.215836|2.987788|2.496246|4.091763|3.203614|2.003583|1.920306|2.283527|1.583139|1.408531|2.435617|1.425982|1.608746|2.645247|1.721467|1.558892|1.422982|1.443415|11.716703|1.312084|1.228748|1.280182|1.545603|2.962523|1.906556|0.500000|
|8.909107|17.715053|8.957443|5.656372|4.953269|5.657300|5.708416|3.300005|2.863479|3.140586|5.390278|2.388933|3.089822|2.496334|4.091426|3.076295|1.937505|1.801058|2.164663|1.478145|1.331007|2.318867|1.375068|1.540963|2.886324|1.845504|1.683516|1.512104|1.509001|12.177075|1.357049|1.285565|1.357421|1.704024|3.333381|2.094262|0.214354|0.500000|
|5.637730|8.905300|17.776282|8.933860|5.646829|4.962899|9.887485|4.885692|4.266631|5.148996|10.392299|3.268568|4.007522|3.177851|5.377641|3.679634|2.274018|2.028400|2.418354|1.616240|1.451975|2.526475|1.520477|1.715217|3.871726|2.366114|2.125912|1.852758|1.828858|15.018179|1.605215|1.518802|1.630368|2.176158|4.387335|2.608207|0.123965|0.215431|0.500000|
|5.640445|4.959504|5.642447|8.920224|17.795524|8.914492|9.720512|6.778232|4.597874|4.108281|6.546300|3.840419|5.435011|5.203208|10.487208|6.284993|3.424455|3.111297|3.428082|2.292163|1.949712|3.288152|1.954645|2.300522|4.137047|2.583058|2.206731|1.974361|2.045938|17.734943|1.803938|1.633896|1.708319|2.110475|4.041413|2.507328|0.124050|0.107632|0.124309|0.500000|
|8.917368|5.657191|4.958010|5.659825|8.954303|17.713780|5.681568|3.739466|2.960106|2.853905|4.543353|2.589328|3.623552|3.192939|5.413244|4.190695|2.516882|2.439153|2.803487|1.943849|1.684136|2.867909|1.672745|1.925992|2.993485|1.944376|1.723751|1.576936|1.625220|13.507322|1.471772|1.353842|1.402101|1.672656|3.175136|2.041692|0.214542|0.124188|0.107688|0.215910|0.500000|
|2.707451|3.091146|3.970827|4.319900|3.428348|2.814367|8.217564|5.808727|8.429975|17.773680|12.687590|5.999569|5.859075|3.876452|5.705771|4.141700|2.660827|2.223263|2.701367|1.762299|1.605324|2.772801|1.699029|1.892415|7.989966|4.207299|3.748466|2.926431|2.729338|22.623509|2.246307|2.145852|2.446855|4.140707|9.646762|4.527770|0.065489|0.079084|0.123954|0.093197|0.069043|0.500000|
|2.855390|2.710178|3.009571|3.762462|4.191605|3.473428|5.504232|5.194103|4.224293|3.292158|4.411144|4.486994|8.207073|9.654616|11.017219|26.061508|9.005020|7.511189|6.555622|3.898835|3.034331|5.081660|3.146835|4.154402|4.756447|3.184035|2.590529|2.411660|2.673850|25.009323|2.362640|2.027348|2.039100|2.295821|4.176505|2.702201|0.070742|0.065788|0.076394|0.143176|0.096198|0.078371|0.500000|
|2.071052|2.038076|2.272169|2.689258|2.770652|2.372448|4.160957|3.883464|3.845421|2.990616|3.707395|4.872633|9.748692|6.904710|6.455026|12.487229|17.648112|8.915397|9.549649|4.922980|3.942866|6.338171|4.122620|5.299379|5.735614|4.352553|3.408904|3.333531|4.043707|42.354420|3.518039|2.778163|2.717236|2.786055|4.795485|3.256910|0.052377|0.051151|0.060485|0.088322|0.065025|0.075100|0.181851|0.500000|
|2.116077|2.094748|2.332049|2.724921|2.775226|2.397053|4.169535|3.861528|3.749994|2.943009|3.689373|4.607496|8.915409|6.718311|6.489530|12.387663|17.558156|8.781032|9.519619|4.595337|3.761345|6.595180|4.617495|6.604247|5.383199|4.008759|3.183716|3.109841|3.720824|37.511797|3.276339|2.651239|2.564870|2.639657|4.591373|3.092213|0.053553|0.052754|0.062306|0.086431|0.065233|0.073658|0.194852|0.303550|0.500000|
|2.180812|2.069434|2.215097|2.579918|2.808721|2.525687|3.677590|3.201110|2.886703|2.394362|3.172046|3.175514|5.487915|4.811140|5.545270|9.834113|8.806085|17.394725|12.274926|6.613520|4.497654|7.559572|4.699275|7.334182|3.724863|2.689259|2.276920|2.234266|2.551271|22.692379|2.378822|2.009707|1.942581|1.992733|3.519021|2.410058|0.056132|0.051909|0.057529|0.089255|0.071811|0.059798|0.223232|0.173794|0.206661|0.500000|
|2.110310|2.000145|2.151254|2.531871|2.771309|2.465154|3.658692|3.207154|2.939136|2.425221|3.181260|3.285259|5.723904|4.879357|5.488149|9.796481|8.965422|17.573326|12.540427|7.678483|4.854058|7.240790|4.240216|5.728651|3.877089|2.825472|2.386330|2.347479|2.695350|24.107819|2.510369|2.094313|2.033989|2.075408|3.640847|2.511118|0.054219|0.050065|0.055883|0.089995|0.070416|0.060775|0.198198|0.218243|0.174113|0.302593|0.500000|
|1.704460|1.616798|1.695166|1.909496|2.060334|1.922184|2.688451|2.238157|2.104253|1.823163|2.412775|2.301784|3.721962|2.965168|3.576020|5.087208|4.527193|6.980592|12.240597|17.412767|8.883825|12.493807|5.874538|7.066377|2.866393|2.147938|1.904651|1.938114|2.215057|18.211201|2.188289|1.859211|1.750809|1.680273|2.915976|2.092045|0.044904|0.041360|0.044538|0.063705|0.055373|0.046875|0.106565|0.115743|0.114785|0.190739|0.190663|0.500000|
|1.701406|1.621619|1.717215|1.953099|2.099587|1.929360|2.793991|2.352818|2.242853|1.926724|2.520742|2.496284|4.072545|3.175129|3.742156|5.414994|4.943546|7.236181|12.472583|17.563167|8.908433|10.169925|5.058397|5.734552|3.126056|2.368909|2.091276|2.137705|2.468495|20.435680|2.435952|2.033617|1.918831|1.826083|3.145850|2.268868|0.044532|0.041352|0.045218|0.065673|0.055307|0.049630|0.108165|0.138873|0.117525|0.162283|0.235730|0.300541|0.500000|
|1.416306|1.360532|1.426094|1.580367|1.670865|1.566700|2.242815|1.842844|1.788347|1.578063|2.067143|1.970628|3.088343|2.334134|2.828001|3.739964|3.299919|4.177737|7.683844|8.843074|17.604708|16.910570|5.891025|5.060946|2.547837|1.964042|1.793988|1.879896|2.156470|16.762143|2.231237|1.899716|1.745878|1.582131|2.701934|2.007726|0.037527|0.035212|0.037967|0.050783|0.044733|0.041345|0.075166|0.091843|0.087173|0.106676|0.115794|0.217239|0.210805|0.500000|
|1.449642|1.407081|1.494450|1.666374|1.739771|1.604714|2.410425|2.012681|1.988884|1.733116|2.234188|2.250675|3.574081|2.620786|3.080679|4.190597|3.908464|4.718551|9.548160|8.883961|17.500299|16.550813|7.287422|5.909856|2.944148|2.325358|2.112523|2.255071|2.666088|20.744133|2.803945|2.300661|2.076848|1.821701|3.070059|2.301131|0.038082|0.036342|0.040025|0.053045|0.045290|0.045522|0.080996|0.114360|0.103855|0.111622|0.126758|0.173996|0.217779|0.300173|0.500000|
|1.454682|1.426047|1.512682|1.661171|1.707586|1.585258|2.391705|1.985486|1.957533|1.715596|2.219413|2.196295|3.454988|2.544989|3.026384|4.014661|3.691102|4.171137|7.682062|5.060330|5.891135|16.914088|17.605072|8.846234|2.869980|2.248205|2.044306|2.170526|2.542814|19.770127|2.647794|2.234588|2.000286|1.772923|3.009854|2.232408|0.038278|0.037092|0.040815|0.050986|0.044267|0.045083|0.079086|0.097003|0.112897|0.112837|0.098080|0.131813|0.110698|0.132299|0.147652|0.500000|
|1.473941|1.449732|1.552886|1.722112|1.764177|1.616313|2.518869|2.121496|2.124935|1.839698|2.346880|2.447244|3.906903|2.795467|3.230956|4.417239|4.290523|4.708851|9.534727|5.902991|7.282945|16.549818|17.499779|8.879237|3.235023|2.602507|2.352700|2.551170|3.101385|24.141010|3.301346|2.652239|2.329415|1.992477|3.334386|2.499839|0.038545|0.037556|0.041972|0.053169|0.044981|0.048441|0.083868|0.120312|0.128601|0.115711|0.111649|0.134559|0.132312|0.147627|0.217333|0.300184|0.500000|
|1.770610|1.739452|1.879913|2.116487|2.174602|1.964177|3.108081|2.683867|2.619710|2.203702|2.822175|3.029875|5.085239|3.797876|4.257027|6.394313|6.735604|7.174638|12.416491|5.726255|5.056466|10.179664|8.922028|17.587580|3.812825|2.947779|2.538451|2.616398|3.131454|27.061042|3.034801|2.479546|2.287148|2.150511|3.683472|2.621645|0.045826|0.044592|0.050445|0.066060|0.054366|0.056754|0.121230|0.159157|0.238296|0.187556|0.143385|0.143239|0.127672|0.110672|0.132249|0.211571|0.217524|0.500000|
|1.746769|1.686030|1.786584|1.999497|2.104081|1.943972|2.849894|2.399327|2.276331|1.955156|2.564217|2.525061|4.124400|3.241205|3.831540|5.537102|5.196359|6.972044|12.272184|7.092209|5.891008|12.519991|8.884751|17.411557|3.147077|2.372035|2.083964|2.125844|2.458711|20.502728|2.412691|2.039306|1.901555|1.818171|3.151042|2.245325|0.045718|0.043273|0.047413|0.063966|0.054813|0.050248|0.113858|0.122383|0.154098|0.215703|0.147358|0.208623|0.143657|0.132089|0.134882|0.217094|0.173935|0.301018|0.500000|
|2.159789|2.329712|2.798600|3.151427|2.768709|2.312146|5.601934|4.870234|7.501052|6.694804|6.288185|9.391583|8.100491|4.422991|5.539718|4.736379|3.239917|2.579838|3.196352|2.032974|1.868819|3.224084|2.014677|2.231012|25.877451|9.612284|7.555185|4.855559|4.331433|37.519927|3.231276|3.028593|3.621201|7.756203|18.112597|6.848488|0.053477|0.059740|0.081659|0.079860|0.059059|0.203326|0.084429|0.096044|0.091540|0.066996|0.069324|0.052746|0.057078|0.047360|0.054038|0.052955|0.058897|0.068164|0.057472|0.500000|
|1.396261|1.422372|1.564776|1.714286|1.670333|1.499864|2.623109|2.208545|2.427865|2.139161|2.587124|2.949643|4.295450|2.685038|3.105239|3.676520|3.179657|2.785276|4.127511|2.613777|2.694432|4.837191|3.181252|3.065919|4.478013|4.228757|4.303935|5.928710|8.750107|41.602024|17.561184|8.665470|5.657921|3.296692|5.011028|4.230827|0.036127|0.037184|0.043634|0.049316|0.040542|0.058904|0.066465|0.098847|0.096165|0.069162|0.071425|0.064198|0.070247|0.065957|0.083808|0.083620|0.105703|0.094042|0.073047|0.082041|0.500000|
|1.384249|1.405665|1.546180|1.702021|1.665882|1.493132|2.609240|2.191918|2.420903|2.141129|2.583644|2.937001|4.234037|2.639158|3.064803|3.590144|3.052673|2.697046|3.943313|2.570267|2.634134|4.525142|2.845778|2.771863|4.501753|4.280884|4.472769|6.298047|8.859781|40.427986|17.521561|8.653791|6.200475|3.431041|5.138472|4.472412|0.035811|0.036673|0.042997|0.049466|0.040469|0.059197|0.064757|0.098537|0.087569|0.065982|0.071578|0.062590|0.071429|0.065386|0.083587|0.072952|0.093200|0.081970|0.066527|0.082919|0.302718|0.500000|
|1.292576|1.333413|1.467302|1.577748|1.512225|1.366715|2.413206|1.979540|2.216662|2.032984|2.448023|2.605029|3.558461|2.237790|2.689345|2.958419|2.406758|2.127424|3.036932|1.983187|2.023603|3.643114|2.314307|2.263356|4.116269|3.825159|4.462726|6.495548|6.577738|30.153959|8.811669|17.575634|8.816437|3.666748|5.366964|5.109363|0.033535|0.035222|0.041508|0.043906|0.036671|0.057625|0.054510|0.072600|0.071829|0.054433|0.055559|0.050177|0.053853|0.051070|0.061186|0.062606|0.072736|0.068610|0.056283|0.079662|0.225597|0.175605|0.500000|
|1.237605|1.269209|1.390126|1.498704|1.448439|1.312795|2.280728|1.863050|2.071980|1.907064|2.310017|2.416195|3.313918|2.104168|2.538064|2.801939|2.277095|2.046991|2.938505|1.960617|2.018592|3.557761|2.203860|2.134267|3.780532|3.467799|4.038894|5.792492|5.849324|27.332858|8.644610|17.582603|8.649068|3.395122|4.976114|4.868281|0.032189|0.033498|0.039131|0.042249|0.035409|0.054027|0.051757|0.069919|0.066033|0.051884|0.054474|0.049278|0.054093|0.051414|0.061978|0.058706|0.069563|0.063117|0.053019|0.073404|0.189557|0.219610|0.302909|0.500000|
|1.341953|1.390216|1.541745|1.664656|1.584952|1.421258|2.580148|2.103445|2.421051|2.260322|2.674308|2.834720|3.700167|2.288369|2.784489|2.934969|2.299956|2.014604|2.779932|1.845688|1.836829|3.183839|1.959754|1.974335|4.703497|4.436119|5.999455|8.822408|6.364949|30.051992|6.208573|8.687440|17.485119|5.212079|6.972699|8.175040|0.034669|0.036644|0.043774|0.046086|0.037985|0.065560|0.053840|0.071141|0.065612|0.051138|0.054330|0.046732|0.051715|0.046976|0.055602|0.051790|0.060347|0.058577|0.049579|0.094296|0.130126|0.159923|0.176118|0.221131|0.500000|
|1.344463|1.403923|1.560577|1.669261|1.572923|1.412782|2.589697|2.101202|2.431399|2.291515|2.703795|2.827960|3.645430|2.255176|2.761312|2.872797|2.240478|1.951153|2.685061|1.764440|1.753883|3.100463|1.934577|1.954610|4.735281|4.425036|6.145775|8.723390|6.010378|29.060296|5.663464|8.690264|17.560236|5.542855|7.365777|8.885980|0.034725|0.037176|0.044685|0.045322|0.037557|0.067014|0.052932|0.067656|0.065490|0.050216|0.051819|0.045094|0.048713|0.044737|0.052392|0.051953|0.059162|0.058894|0.049404|0.096431|0.129888|0.130074|0.226609|0.190213|0.301989|0.500000|
|1.436234|1.512890|1.698663|1.815872|1.688981|1.505827|2.857020|2.290691|2.729156|2.654282|3.069315|3.108480|3.799125|2.336783|2.918560|2.889620|2.172951|1.879740|2.515832|1.665596|1.622468|2.820107|1.733561|1.790158|5.419386|4.796982|7.270143|7.066061|4.750145|27.038768|3.999272|4.729433|7.685025|9.254886|10.882902|26.152670|0.036907|0.040039|0.049042|0.048465|0.039739|0.080336|0.053301|0.065818|0.061920|0.048476|0.050827|0.042826|0.046702|0.041701|0.048110|0.046132|0.052121|0.053420|0.045720|0.118261|0.093193|0.101484|0.117811|0.117019|0.231057|0.232063|0.500000|
|1.499436|1.600492|1.809345|1.909668|1.745932|1.556045|3.018980|2.363754|2.854539|2.916789|3.348148|3.103644|3.653740|2.281124|2.928851|2.769795|2.025456|1.755176|2.310893|1.535482|1.480203|2.575260|1.575326|1.645708|5.365707|4.258948|5.758090|4.786507|3.607443|22.953137|3.042101|3.382480|4.655917|9.522089|14.087726|26.042996|0.038438|0.042587|0.052999|0.049471|0.040702|0.092053|0.051606|0.060307|0.057469|0.045822|0.047652|0.039910|0.043095|0.038247|0.043365|0.042097|0.046663|0.049041|0.042562|0.126105|0.074310|0.078320|0.088452|0.085387|0.132819|0.141456|0.311557|0.500000|
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