Version2.0
2020-04-13T09:27:10Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
04-Apr-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCCN(CC(=O)N1CCc2c(ccs2)[C@H]1c3ccc(cc3)C(C)(C)C)C(=O)c4ccccc4F C35770771
RHF
6-31G(d)
(6D,7F)
CCCCN(CC(=O)N1CCc2c(ccs2)[C@H]1c3ccc(cc3)C(C)(C)C)C(=O)c4ccccc4F
C01[X(C30H35F1N2O2S1)]
207
C1
614
CCCCN(C(=O)c1ccccc1F)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)C(C)(C)C)ccs2
CCCCN(C(=O)c1ccccc1F)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)C(C)(C)C)ccs2
CCCCN(CC(=O)N1CCc2sccc2[C@H]1c3ccc(cc3)C(C)(C)C)C(=O)c4ccccc4F
InChIKey=TUZKSXKMBMALQP-MUUNZHRXSA-N
InChI=1S/C30H35FN2O2S/c1-5-6-17-32(29(35)23-9-7-8-10-25(23)31)20-27(34)33-18-15-26-24(16-19-36-26)28(33)21-11-13-22(14-12-21)30(2,3)4/h7-14,16,19,28H,5-6,15,17-18,20H2,1-4H3/t28-/m1/s1
InChI=1/C30H35FN2O2S/c1-5-6-17-32(29(35)23-9-7-8-10-25(23)31)20-27(34)33-18-15-26-24(16-19-36-26)28(33)21-11-13-22(14-12-21)30(2,3)4/h7-14,16,19,28H,5-6,15,17-18,20H2,1-4H3/t28-/m1/s1
CCCCN(CC(=O)N1CCc2c(ccs2)[C@H]1c3ccc(cc3)C(C)(C)C)C(=O)c4ccccc4F
C01[X(C30H35F1N2O2S1)]
207
C01
614
CCCCN(C(=O)c1ccccc1F)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)C(C)(C)C)ccs2
CCCCN(C(=O)c1ccccc1F)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)C(C)(C)C)ccs2
CCCCN(CC(=O)N1CCc2sccc2[C@H]1c3ccc(cc3)C(C)(C)C)C(=O)c4ccccc4F
InChIKey=TUZKSXKMBMALQP-MUUNZHRXSA-N
InChI=1S/C30H35FN2O2S/c1-5-6-17-32(29(35)23-9-7-8-10-25(23)31)20-27(34)33-18-15-26-24(16-19-36-26)28(33)21-11-13-22(14-12-21)30(2,3)4/h7-14,16,19,28H,5-6,15,17-18,20H2,1-4H3/t28-/m1/s1
InChI=1/C30H35FN2O2S/c1-5-6-17-32(29(35)23-9-7-8-10-25(23)31)20-27(34)33-18-15-26-24(16-19-36-26)28(33)21-11-13-22(14-12-21)30(2,3)4/h7-14,16,19,28H,5-6,15,17-18,20H2,1-4H3/t28-/m1/s1
4078.6839772216
-1912.0149628
1-A
21972.9314
135
479
614
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11.63740
-0.9477 -4.2281 4.2349
6.0588
|XX|YY|ZZ|XY|XZ|YZ|
-218.6636 -217.9314 -216.7165 -22.5403 17.0451 9.1670
|XX|YY|ZZ|XY|XZ|YZ|
-0.8931 -0.1609 1.0540 -22.5403 17.0451 9.1670
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
36.0287 -5.4973 -17.9085 -5.1291 -102.0849 24.6801 3.0352 -22.7114 -26.7752 18.7134
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-16954.0022 -10383.1474 -2781.3538 -607.9969 205.7305 5.7479 108.8530 -49.4583 -9.2072 -4304.2998 -3332.0502 -2209.4437 184.2111 39.7581 -106.9998
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506.24033
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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|
8.0935 10.3510 17.7830 20.9852 25.3620 30.8842 38.1847 46.6897 50.2843 60.9833 61.1526 76.7986 90.1889 115.0898 119.0448 122.4281 126.4763 160.0872 161.6441 186.9191 193.5263 212.3445 223.9575 245.2290 248.0333 259.8855 267.2082 275.8082 287.4956 295.9780 314.0898 324.4819 337.2734 354.7814 357.1760 368.5592 372.3175 392.1515 408.1481 415.5246 425.5924 458.0661 461.5182 480.5221 486.8513 491.5634 498.2514 533.9418 542.3518 562.2522 581.7110 584.7591 593.2798 610.6530 626.8963 645.6107 656.2618 662.5771 697.5144 703.1861 740.7963 745.7071 775.8204 785.8572 791.8341 819.2320 827.2672 833.3931 849.2746 850.6697 863.8628 867.0790 888.5857 902.6766 907.9618 909.2265 927.7933 943.2955 949.9427 974.2145 983.8737 987.6226 1010.9055 1015.6119 1019.9755 1034.0838 1036.3517 1044.1462 1050.5333 1080.3860 1083.6141 1085.8436 1098.4704 1101.3334 1106.6193 1114.8959 1115.1954 1135.3247 1138.5435 1140.2678 1153.7791 1154.1916 1171.4194 1204.3124 1204.9506 1209.4402 1215.3246 1228.5386 1229.8007 1243.3693 1251.8258 1270.0308 1283.1835 1309.0507 1321.6216 1327.5879 1327.9690 1331.1839 1349.9637 1350.2931 1356.0665 1364.7824 1379.8238 1394.9006 1402.6302 1414.7260 1416.7499 1420.7825 1426.2726 1434.2842 1453.1882 1467.7935 1476.9220 1485.7426 1503.2931 1518.4524 1524.2007 1545.9608 1553.5557 1554.4940 1560.4675 1565.1745 1568.4586 1578.7994 1581.9326 1585.5921 1592.0101 1619.8210 1629.4800 1631.0940 1633.5868 1634.3366 1635.8039 1638.5406 1643.0760 1644.4476 1651.2200 1652.2850 1657.4501 1658.7352 1659.6511 1665.0341 1668.0956 1676.8437 1695.4326 1767.4695 1786.6678 1806.1880 1819.5052 1823.0577 1938.9949 1959.3624 3180.9129 3187.0723 3192.2451 3198.0943 3200.2842 3200.8369 3211.2584 3211.7664 3217.0709 3240.7183 3243.5999 3246.6865 3254.8199 3257.0059 3259.5700 3260.3954 3260.9270 3265.1775 3270.7437 3271.6171 3277.6796 3281.4850 3313.4100 3325.9938 3327.9138 3362.7883 3364.7811 3365.6978 3374.9934 3384.9218 3390.5512 3398.7000 3403.1367 3403.2944 3443.6057
5.4827 4.8715 3.6201 3.4549 5.4945 5.6079 5.2957 4.2758 6.0104 3.8317 4.9128 1.6815 5.9154 4.7106 3.8263 5.4068 2.6489 4.0229 4.8800 6.3133 3.9252 3.4120 4.6665 2.3663 1.9593 1.4464 2.1098 3.0972 2.0965 1.4599 2.9646 3.7008 4.4143 3.0660 2.7051 1.0495 4.3477 2.6744 4.2403 3.5213 2.8599 2.9137 3.6684 5.9032 2.8642 3.1752 3.1732 4.6613 4.2463 3.7931 3.4687 5.5626 4.4720 5.7987 3.0575 3.1265 4.1970 3.5502 5.4108 6.1471 4.7732 5.0433 2.9571 1.5149 1.7852 2.5515 3.3952 2.6321 2.8865 2.6088 1.5965 1.8371 3.2084 3.0623 4.4100 4.4538 3.7212 1.5043 1.4650 1.9922 1.4696 2.6579 1.7448 1.7801 1.7125 1.8323 1.3513 3.2488 1.2025 1.3911 1.7756 1.7742 1.4003 3.3634 2.6909 1.3439 2.8104 2.1563 2.2307 1.4552 1.7037 2.0629 1.9204 2.4422 2.7210 1.4614 2.0558 2.5985 2.2086 1.7336 2.0825 2.4492 2.2476 2.3713 1.5895 1.5406 1.5179 1.4531 2.6120 1.9489 1.9665 2.5329 2.1380 1.9349 2.0916 1.4209 2.8900 1.5879 1.5218 1.5657 1.0848 1.3394 1.4734 1.7516 1.3756 1.5301 1.3846 1.8300 1.3269 1.2413 1.7190 1.4087 1.5590 1.6876 2.1069 1.2262 2.1991 2.3048 1.0970 1.0503 1.1066 1.0485 1.0628 1.0539 1.0947 1.0473 1.0634 1.1283 1.0519 1.2502 2.0267 1.5258 1.0607 2.7360 2.2661 5.6388 6.3582 7.6456 6.3698 5.4439 11.7571 11.9024 1.0706 1.0627 1.0752 1.0394 1.0373 1.0365 1.0377 1.0634 1.0970 1.0766 1.0857 1.0854 1.1014 1.0834 1.1024 1.1025 1.0981 1.0971 1.1034 1.1022 1.1025 1.1016 1.0933 1.0995 1.0937 1.0885 1.0889 1.0891 1.0916 1.0950 1.0959 1.0918 1.0970 1.0924 1.0994
0.0002 0.0003 0.0007 0.0009 0.0021 0.0032 0.0045 0.0055 0.0090 0.0084 0.0108 0.0058 0.0283 0.0368 0.0319 0.0477 0.0250 0.0607 0.0751 0.1300 0.0866 0.0906 0.1379 0.0838 0.0710 0.0576 0.0888 0.1388 0.1021 0.0754 0.1723 0.2296 0.2959 0.2274 0.2033 0.0840 0.3551 0.2423 0.4162 0.3582 0.3052 0.3602 0.4604 0.8031 0.4000 0.4520 0.4641 0.7830 0.7359 0.7065 0.6916 1.1207 0.9274 1.2740 0.7080 0.7678 1.0650 0.9183 1.5510 1.7909 1.5433 1.6523 1.0487 0.5512 0.6595 1.0089 1.3690 1.0771 1.2266 1.1123 0.7019 0.8138 1.4926 1.4701 2.1420 2.1693 1.8873 0.7887 0.7789 1.1140 0.8382 1.5275 1.0505 1.0818 1.0497 1.1544 0.8551 2.0869 0.7819 0.9567 1.2284 1.2325 0.9955 2.4036 1.9416 0.9842 2.0593 1.6376 1.7037 1.1148 1.3363 1.6191 1.5526 2.0869 2.3276 1.2595 1.7891 2.3107 1.9680 1.5791 1.9228 2.3276 2.1804 2.3941 1.6358 1.5998 1.5771 1.5171 2.8045 2.0936 2.1306 2.7797 2.3983 2.2182 2.4245 1.6755 3.4177 1.8885 1.8240 1.8977 1.3497 1.7001 1.8936 2.2781 1.8316 2.0786 1.8952 2.5769 1.8869 1.7672 2.4663 2.0333 2.2596 2.4785 3.1064 1.8163 3.2839 3.5629 1.7161 1.6463 1.7399 1.6501 1.6756 1.6671 1.7412 1.6687 1.7083 1.8148 1.7026 2.0266 3.2891 2.4923 1.7390 4.5327 3.8378 10.3786 11.9583 14.6957 12.4245 10.6602 26.0437 26.9224 6.3822 6.3598 6.4556 6.2636 6.2592 6.2569 6.3049 6.4629 6.6895 6.6619 6.7300 6.7406 6.8747 6.7713 6.9009 6.9049 6.8800 6.8916 6.9544 6.9510 6.9785 6.9892 7.0717 7.1659 7.1365 7.2525 7.2637 7.2690 7.3257 7.3920 7.4227 7.4303 7.4854 7.4550 7.6813
0.1215 0.0282 0.0865 0.1443 0.0314 0.9650 1.6542 0.0678 0.5971 0.1933 0.3727 0.2547 1.1335 0.1110 0.2719 8.3531 0.7802 0.3107 0.6904 1.5939 1.7587 0.0406 2.8557 3.1788 2.2038 0.9070 1.7508 2.9762 1.3439 1.2347 1.5783 0.4161 0.9918 2.0922 1.0385 0.0018 5.9858 2.1373 4.6650 0.0359 13.0636 0.0544 1.6864 4.4969 4.5182 2.1108 3.0630 14.6025 0.6084 1.3528 1.1803 9.1793 3.6196 4.4912 14.8194 19.0854 1.5436 3.1182 30.3404 4.4532 11.9306 5.8974 16.0970 8.2759 4.5036 31.2321 6.3365 5.0260 32.6270 20.2887 31.0966 35.3973 13.1166 8.7607 19.6930 15.8941 5.8220 12.8521 15.4464 2.3757 1.0888 1.9695 1.1020 0.8211 0.3564 5.4229 0.5039 11.1162 0.0213 12.2387 0.0482 1.6346 0.4486 4.1669 70.9236 0.3009 7.1597 0.9202 1.1197 0.8980 18.4394 31.5819 6.7052 3.3354 1.3581 1.4870 17.4078 9.6867 1.5411 62.7673 10.3520 7.3514 28.3290 9.9563 20.7942 3.7185 9.8244 13.5034 0.4543 117.3463 149.0470 7.2248 57.0785 73.0032 59.8611 7.5214 24.2671 42.5489 69.7178 19.7528 1.3085 36.8395 30.7245 139.6458 16.1085 12.2244 14.4383 9.9517 5.3393 3.3109 43.7390 42.1089 66.1395 99.0225 12.0723 3.5377 132.4685 50.3455 4.2699 0.0782 5.9741 0.1416 0.3035 0.6343 16.7323 3.0597 5.8614 20.3075 4.3606 32.9194 18.9022 2.9749 4.8780 56.6695 21.7401 0.4148 21.5001 0.5454 45.7231 2.3756 265.9024 393.0982 21.5747 42.9949 41.7425 36.2320 32.6241 28.3847 36.7500 30.1301 14.5772 7.3736 11.9250 7.9861 37.3545 24.1949 9.3247 6.4484 59.6452 121.2677 29.8643 136.2301 29.6882 57.0933 40.5510 14.1349 8.0261 1.8996 30.8110 1.5367 10.7922 21.5620 20.7988 4.0301 7.3931 14.1770 1.8434
0.6618 0.4796 1.5559 0.4986 2.3468 3.8923 1.3604 0.9894 0.3006 3.8947 3.2013 0.3888 1.0719 2.0063 0.0680 3.3377 0.4901 0.9743 1.5126 0.7934 1.6719 0.7639 2.0913 1.9664 1.2508 1.2491 2.9790 1.0473 0.4072 0.8768 0.9919 1.6764 2.4985 0.7675 0.9753 0.0791 2.1391 1.3846 0.9464 0.6726 0.6050 0.0951 1.3429 1.0245 1.6743 1.3269 2.3588 1.8810 2.0099 3.5228 4.3979 2.0113 2.6451 0.9025 1.8149 2.1454 1.6077 1.6528 3.1097 6.0677 0.9583 22.9237 2.2725 1.0890 2.2248 0.9739 1.3793 5.1726 5.5729 1.1972 1.5415 1.8527 20.4322 6.0489 1.5602 3.7128 24.5853 1.7426 1.0022 7.8004 3.7720 5.0775 10.4981 2.5895 8.0573 2.2137 0.9954 1.2169 0.0449 0.2411 3.1898 3.6068 0.1485 0.6474 1.2735 0.0519 0.3312 18.1933 12.5153 3.8446 4.7275 1.2778 3.7875 1.2658 2.0611 11.4031 2.9137 14.1523 8.5764 1.4725 7.3641 3.1835 3.9202 8.1320 5.1121 2.8793 3.7284 4.5995 8.6281 3.3818 5.0794 3.3438 3.8208 2.5790 10.3156 2.0264 3.0661 1.9999 6.4247 5.5755 23.2647 5.5903 3.6304 1.1221 2.7688 5.0633 0.9418 4.0830 1.3658 1.6903 2.3253 7.7842 3.9285 5.0772 0.5274 0.8318 6.8923 3.5458 5.3106 12.9828 16.2966 14.1507 32.2640 19.2526 4.6256 17.1343 18.5677 13.1687 18.3533 15.9664 36.9476 26.3272 2.5774 2.6688 0.0925 2.5939 6.1573 7.2105 20.1228 81.0120 10.4296 10.2831 35.3520 43.3931 70.7274 143.3542 2.6933 10.0985 310.5196 90.5263 85.4588 24.9053 36.1151 49.6053 94.0199 73.1895 16.1872 18.0699 67.7784 50.6880 25.5157 238.2923 40.0562 65.5148 76.6557 22.4609 58.9635 40.3135 5.8548 66.5975 73.5712 94.6544 113.5468 54.3856 184.0032 75.4377 150.5092
0.7499 0.7442 0.7496 0.7500 0.7355 0.7409 0.7496 0.7466 0.5258 0.7248 0.7110 0.7209 0.6997 0.7171 0.5950 0.7204 0.7416 0.7420 0.5846 0.6465 0.1725 0.6259 0.6115 0.3233 0.2970 0.3811 0.6587 0.5805 0.2268 0.6876 0.6101 0.1944 0.7167 0.4834 0.7497 0.6248 0.1880 0.7492 0.7450 0.6217 0.5505 0.2928 0.6545 0.7213 0.5795 0.7470 0.5604 0.2045 0.7497 0.6785 0.2047 0.5889 0.5099 0.6438 0.5412 0.5359 0.5246 0.7469 0.7473 0.6103 0.6037 0.0205 0.5146 0.5508 0.4775 0.6560 0.4725 0.0219 0.2032 0.7392 0.0523 0.7389 0.0152 0.0241 0.4464 0.6010 0.4109 0.7355 0.5478 0.2481 0.6282 0.5087 0.7422 0.4315 0.6992 0.7345 0.7500 0.1331 0.6914 0.7440 0.6414 0.6826 0.6292 0.4744 0.6084 0.6475 0.3511 0.1021 0.7498 0.6421 0.7143 0.5611 0.2034 0.2927 0.5772 0.6890 0.6947 0.0998 0.0965 0.6395 0.3007 0.7493 0.5265 0.2131 0.3207 0.7129 0.4244 0.7427 0.7425 0.3837 0.2459 0.3048 0.2915 0.1956 0.1883 0.3200 0.0117 0.5555 0.5853 0.7050 0.7489 0.6455 0.6506 0.6441 0.6964 0.2985 0.3972 0.7133 0.7110 0.7451 0.4004 0.7434 0.7492 0.7432 0.7140 0.7213 0.6984 0.5588 0.6552 0.7470 0.6320 0.7492 0.7126 0.7488 0.5157 0.7482 0.7500 0.5239 0.7495 0.2767 0.2973 0.2432 0.1790 0.6556 0.4931 0.6584 0.7200 0.3382 0.6545 0.4483 0.2376 0.2632 0.3780 0.3651 0.2135 0.0091 0.3800 0.2792 0.0384 0.0977 0.7245 0.6768 0.1676 0.0954 0.4602 0.1572 0.7442 0.7345 0.7280 0.5489 0.7499 0.6814 0.7496 0.7452 0.4431 0.7481 0.1294 0.6344 0.1119 0.6774 0.7374 0.1525 0.2792 0.4828 0.1426 0.1769 0.2573
0.8571 0.8534 0.8569 0.8571 0.8476 0.8512 0.8569 0.8549 0.6892 0.8405 0.8311 0.8378 0.8233 0.8352 0.7461 0.8375 0.8516 0.8519 0.7379 0.7853 0.2943 0.7699 0.7589 0.4887 0.4579 0.5518 0.7942 0.7346 0.3698 0.8149 0.7578 0.3255 0.8350 0.6517 0.8570 0.7691 0.3165 0.8566 0.8539 0.7667 0.7101 0.4529 0.7912 0.8381 0.7338 0.8552 0.7183 0.3396 0.8570 0.8085 0.3398 0.7412 0.6754 0.7833 0.7023 0.6979 0.6882 0.8551 0.8554 0.7580 0.7529 0.0401 0.6795 0.7103 0.6464 0.7923 0.6418 0.0429 0.3378 0.8501 0.0993 0.8499 0.0300 0.0471 0.6173 0.7508 0.5825 0.8476 0.7079 0.3976 0.7716 0.6743 0.8520 0.6028 0.8230 0.8470 0.8571 0.2350 0.8176 0.8532 0.7815 0.8113 0.7724 0.6435 0.7565 0.7861 0.5197 0.1852 0.8570 0.7821 0.8333 0.7188 0.3380 0.4529 0.7319 0.8158 0.8199 0.1815 0.1761 0.7801 0.4623 0.8567 0.6898 0.3513 0.4856 0.8324 0.5959 0.8523 0.8522 0.5546 0.3947 0.4672 0.4514 0.3272 0.3169 0.4849 0.0232 0.7143 0.7384 0.8270 0.8564 0.7845 0.7883 0.7835 0.8210 0.4598 0.5686 0.8326 0.8311 0.8539 0.5719 0.8528 0.8566 0.8527 0.8331 0.8381 0.8224 0.7169 0.7917 0.8552 0.7745 0.8566 0.8322 0.8564 0.6805 0.8560 0.8571 0.6876 0.8568 0.4335 0.4584 0.3912 0.3036 0.7919 0.6605 0.7940 0.8372 0.5054 0.7912 0.6190 0.3840 0.4167 0.5486 0.5350 0.3518 0.0181 0.5507 0.4365 0.0740 0.1780 0.8402 0.8072 0.2870 0.1742 0.6303 0.2718 0.8533 0.8469 0.8426 0.7088 0.8571 0.8105 0.8569 0.8540 0.6141 0.8559 0.2292 0.7763 0.2013 0.8077 0.8488 0.2647 0.4365 0.6512 0.2495 0.3007 0.4093
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71
6 6 6 6 7 6 6 8 7 6 6 6 6 6 6 16 6 1 6 6 6 6 6 6 6 6 6 6 6 8 6 6 6 6 6 6 9 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 1 1 1 1
12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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 1.00783 1.00783 1.00783 1.00783
16743.8924 25902.8997 35581.0118
0.99933 -0.03149 0.01850 0.03116 0.99936 0.01776 -0.01905 -0.01717 0.99967
1
0.00517 0.00334 0.00243
0.10779 0.06967 0.05072
11.64 14.89 25.59 30.19 36.49 44.44 54.94 67.18 72.35 87.74 87.98 110.50 129.76 165.59 171.28 176.15 181.97 230.33 232.57 268.93 278.44 305.52 322.22 352.83 356.86 373.92 384.45 396.83 413.64 425.85 451.91 466.86 485.26 510.45 513.90 530.27 535.68 564.22 587.23 597.85 612.33 659.05 664.02 691.36 700.47 707.25 716.87 768.22 780.32 808.96 836.95 841.34 853.60 878.59 901.96 928.89 944.21 953.30 1003.57 1011.73 1065.84 1072.91 1116.23 1130.67 1139.27 1178.69 1190.25 1199.07 1221.92 1223.92 1242.91 1247.53 1278.48 1298.75 1306.35 1308.17 1334.89 1357.19 1366.76 1401.68 1415.57 1420.97 1454.47 1461.24 1467.52 1487.82 1491.08 1502.29 1511.48 1554.43 1559.08 1562.29 1580.45 1584.57 1592.18 1604.09 1604.52 1633.48 1638.11 1640.59 1660.03 1660.62 1685.41 1732.74 1733.66 1740.11 1748.58 1767.59 1769.41 1788.93 1801.10 1827.29 1846.21 1883.43 1901.52 1910.10 1910.65 1915.28 1942.30 1942.77 1951.08 1963.62 1985.26 2006.95 2018.07 2035.48 2038.39 2044.19 2052.09 2063.62 2090.81 2111.83 2124.96 2137.65 2162.90 2184.71 2192.98 2224.29 2235.22 2236.57 2245.16 2251.94 2256.66 2271.54 2276.05 2281.31 2290.55 2330.56 2344.46 2346.78 2350.37 2351.45 2353.56 2357.49 2364.02 2365.99 2375.74 2377.27 2384.70 2386.55 2387.87 2395.61 2400.02 2412.60 2439.35 2542.99 2570.62 2598.70 2617.86 2622.97 2789.78 2819.09 4576.62 4585.49 4592.93 4601.34 4604.50 4605.29 4620.28 4621.02 4628.65 4662.67 4666.82 4671.26 4682.96 4686.11 4689.79 4690.98 4691.75 4697.86 4705.87 4707.13 4715.85 4721.32 4767.26 4785.36 4788.13 4838.30 4841.17 4842.49 4855.86 4870.15 4878.25 4889.97 4896.35 4896.58 4954.58
0.638879
0.671847
0.672791
0.567860
-1911.376083
-1911.343116
-1911.342171
-1911.447103
3.519437D-04
MUNgauss
RevisionA2.0
retrievium
13-Apr-2020
DUDE CCCCN(CC(=O)N1CCc2c(ccs2)[C@H]1c3ccc(cc3)C(C)(C)C)C(=O)c4ccccc4F C35770771
RHF
6-31G(d)
(6D,10F)
C1
506.240329
|X|Y|Z|
111.100264 86.470914 46.394231
76.386458
25
|36.858105|
|12.465875|36.858105|
|7.478548|12.454837|36.858105|
|4.876676|7.504111|12.478125|36.858105|
|3.784544|4.955939|7.661054|13.011964|53.358707|
|3.226750|4.016009|5.513501|7.691089|18.025101|36.858105|
|2.776448|3.448803|4.251137|6.007566|10.499995|12.407242|36.858105|
|2.725919|3.437564|4.101375|6.036016|9.624049|8.039241|15.926264|73.516695|
|2.439625|2.918285|3.428197|4.361229|6.970194|7.648206|13.890582|15.046493|53.358707|
|2.288614|2.642302|3.119967|3.695269|6.031068|6.623361|7.768785|9.592070|17.711064|36.858105|
|2.056600|2.321832|2.628792|2.987941|4.554461|4.460774|5.087821|7.156096|10.443071|12.500680|36.858105|
|1.857739|2.100184|2.328804|2.676719|4.007340|3.721188|4.556283|6.919311|9.197741|7.799088|12.737781|36.858105|
|1.886377|2.166581|2.393919|2.832454|4.218214|3.851879|5.152042|8.228762|10.501465|6.842032|7.653453|14.200548|36.858105|
|1.673682|1.899114|2.057884|2.393508|3.496968|3.028416|3.849832|6.584636|6.760501|4.552770|5.089914|8.225506|13.207821|36.858105|
|1.543209|1.723201|1.857041|2.107917|3.070573|2.639704|3.175115|5.338217|5.442488|4.001050|4.820796|7.711421|8.227512|14.202815|36.858105|
|1.598596|1.770643|1.925331|2.153068|3.165987|2.790152|3.232736|5.178012|5.710114|4.696830|6.632067|10.992853|7.449785|7.451550|11.006063|388.023441|
|2.149270|2.542807|2.853659|3.557123|5.338711|4.988231|7.957749|12.828801|17.537297|7.468047|6.382827|7.570994|12.603347|7.311866|5.083523|33.660598|36.858105|
|2.066217|2.443072|2.752146|3.463061|5.301897|4.730154|7.468468|13.873617|12.430170|6.056593|5.000315|5.856049|8.986100|6.739080|4.680541|29.401751|17.582768|0.500000|
|2.224784|2.662668|2.870856|3.573909|4.941680|4.285748|6.275613|11.492762|10.428690|5.107518|4.808107|5.464505|7.657372|5.982025|4.378464|28.099937|12.465065|0.249305|36.858105|
|2.145944|2.574715|2.717452|3.390793|4.570187|3.686898|5.117760|10.702934|7.278220|3.869456|3.596614|4.047231|5.392863|4.957209|3.729930|22.938960|7.516476|0.206096|13.737968|36.858105|
|2.117797|2.523462|2.561147|3.096553|3.989951|3.100786|3.951765|8.030002|5.475044|3.129512|3.004104|3.300967|4.072183|3.926559|3.168287|19.765436|4.997395|0.134016|7.905085|13.777603|36.858105|
|2.163444|2.552408|2.531828|2.967078|3.740768|2.927056|3.572765|6.828374|5.070302|3.004681|2.987255|3.216444|3.769900|3.586864|3.024215|19.523376|4.371366|0.110398|6.731033|7.852733|13.666087|36.858105|
|2.250148|2.647120|2.664515|3.102577|3.954590|3.218469|3.934812|7.072670|5.900357|3.506260|3.600847|3.826872|4.375098|3.944945|3.353448|22.504292|4.984845|0.116657|7.892475|6.928783|8.032058|13.692814|36.858105|
|2.281745|2.703344|2.838874|3.394783|4.513554|3.887397|5.079725|8.695506|8.387360|4.665597|4.796105|5.173880|6.184682|5.009461|4.053123|27.635607|7.494328|0.155752|13.757591|8.027687|6.942186|7.861196|13.744327|36.858105|
|2.046007|2.363694|2.273216|2.571277|3.194476|2.431280|2.821740|5.363920|3.919109|2.432565|2.435696|2.582661|2.911281|2.847762|2.506854|16.356568|3.231325|0.084051|4.361396|4.976630|7.495481|12.385581|7.392454|4.945234|36.858105|
|1.764590|2.003440|1.949357|2.188663|2.786981|2.122405|2.458465|4.681060|3.450290|2.183417|2.209162|2.399988|2.716762|2.786102|2.482241|15.732242|2.907895|0.077516|3.746258|4.374358|6.217716|7.571255|5.262733|4.001236|12.361559|36.858105|
|2.028415|2.294998|2.177710|2.388359|2.958125|2.265167|2.548569|4.680322|3.587110|2.300463|2.356813|2.453386|2.661486|2.581311|2.347255|15.792951|2.859717|0.072988|3.681983|3.826354|4.941418|7.458038|6.581369|4.452132|12.399492|7.656955|36.858105|
|2.204520|2.570035|2.407110|2.713975|3.276854|2.408809|2.736793|5.322836|3.639339|2.257573|2.197762|2.277614|2.548772|2.458747|2.169199|14.335865|2.899940|0.077345|3.746957|4.375284|6.210386|7.571563|5.271621|4.003477|12.361420|7.572569|7.655234|36.858105|
|3.352331|4.151597|5.871747|7.900644|19.069095|7.719795|5.779943|10.420096|5.654901|3.717991|2.881941|2.612749|2.767136|2.364032|2.088609|15.104810|3.405801|0.098343|3.117685|2.994919|2.630520|2.423095|2.495866|2.798670|2.107518|1.879935|1.939029|2.179974|36.858105|
|3.489258|4.299226|5.766722|7.080867|11.558368|5.349682|4.451385|8.478954|4.610890|3.035366|2.459054|2.273346|2.416288|2.116833|1.882020|13.459696|2.921900|0.084772|2.772787|2.748456|2.482626|2.288338|2.309679|2.517233|2.032493|1.820054|1.866818|2.145290|15.896059|73.516695|
|2.710416|3.165450|4.150292|5.011340|10.529834|6.596281|5.266461|9.061911|5.536852|3.861997|2.951801|2.683206|2.812141|2.412437|2.148928|15.627037|3.356900|0.099129|2.920327|2.775865|2.401665|2.201434|2.278823|2.589855|1.914336|1.741511|1.766904|1.943368|12.606022|14.439767|36.858105|
|2.597830|2.911018|3.783710|4.157475|8.047793|5.578834|4.295236|7.001702|4.894279|3.684327|2.874841|2.553803|2.585317|2.226812|2.031073|15.126608|2.953655|0.084936|2.564559|2.397812|2.104840|1.969121|2.064239|2.337580|1.731026|1.582120|1.624761|1.743516|7.538797|10.252835|13.709140|36.858105|
|2.192906|2.403501|2.970695|3.215157|5.733368|4.238540|3.579759|5.895350|4.334857|3.369243|2.711956|2.448675|2.455698|2.153975|1.992741|14.863498|2.709469|0.078669|2.327480|2.183741|1.919944|1.794536|1.876431|2.120019|1.586726|1.470603|1.492567|1.585635|5.010419|7.498424|7.890589|13.760860|36.858105|
|1.974849|2.179168|2.622269|2.912652|5.059438|3.775258|3.455656|5.880299|4.242591|3.229523|2.628674|2.456743|2.510105|2.240047|2.062517|15.070114|2.754212|0.082357|2.341673|2.228951|1.944214|1.790932|1.852295|2.093288|1.580981|1.481404|1.472986|1.575900|4.435696|6.841201|6.837181|7.952500|13.741660|36.858105|
|2.019402|2.275439|2.729503|3.157015|5.519752|4.038280|3.895997|6.935723|4.633151|3.342838|2.684314|2.569255|2.713841|2.428047|2.185497|15.557766|3.068407|0.095001|2.599325|2.519354|2.167929|1.957654|1.999736|2.265266|1.714738|1.608043|1.574406|1.716521|5.017518|7.733798|7.882104|6.882299|7.932415|13.766778|36.858105|
|2.324379|2.692994|3.323010|4.033929|7.491819|5.145318|4.863884|8.935029|5.325407|3.647142|2.840088|2.687702|2.885456|2.527812|2.232236|15.840981|3.427521|0.106259|2.935124|2.856371|2.438983|2.186488|2.228088|2.532086|1.897858|1.753919|1.729590|1.918855|7.575989|10.891686|13.792637|8.023873|6.927981|8.002177|13.809612|36.858105|
|2.296791|2.708441|3.246233|4.093986|7.088612|4.755212|4.996003|10.286699|5.367973|3.451901|2.740343|2.675665|2.975119|2.645481|2.289080|15.776681|3.640465|0.117287|3.192837|3.234073|2.737014|2.386931|2.378039|2.681912|2.061593|1.910016|1.843012|2.102963|6.791069|10.723184|8.163307|5.313634|4.676521|5.318340|8.196107|14.389630|97.533100|
|17.532048|8.771587|6.771726|4.501657|4.985337|3.247735|2.752481|4.686117|3.350309|2.356017|2.133335|1.900141|1.902845|1.679472|1.559447|11.633807|2.144701|0.056693|2.200816|2.086524|2.046966|2.110234|2.234463|2.284091|1.985943|1.715408|1.994089|2.099978|3.188600|5.703977|2.643466|2.592392|2.199131|1.961781|1.980197|2.255363|4.943185|0.500000|
|17.541033|8.779846|6.783359|4.508578|4.987651|3.062235|2.614717|4.589709|3.113509|2.163573|1.933820|1.753321|1.780944|1.588538|1.467962|10.792122|2.020662|0.054583|2.062661|2.002617|1.963028|1.978342|2.040879|2.083601|1.871778|1.637575|1.840726|2.014532|3.397451|6.472704|2.760281|2.671006|2.252606|2.017117|2.051292|2.355037|5.193408|0.301631|0.500000|
|17.548862|8.773227|5.456762|4.049398|4.358842|2.800031|2.494395|4.404615|3.032133|2.083556|1.903382|1.740265|1.771594|1.588710|1.469440|10.763286|2.002443|0.053493|2.102367|2.049122|2.057617|2.122678|2.187108|2.174776|2.047464|1.765221|2.048820|2.231928|2.881446|5.358658|2.379582|2.273899|1.955817|1.786045|1.832860|2.088152|4.697323|0.301658|0.301662|0.500000|
|8.861464|17.501813|8.843893|6.892014|6.286698|4.001395|3.564884|6.275893|4.187109|2.751482|2.453075|2.219535|2.291151|2.000466|1.811458|13.245467|2.695157|0.070706|2.896958|2.777030|2.760535|2.860977|3.004812|3.022223|2.647662|2.194076|2.601242|2.878506|3.745160|6.647029|2.936230|2.697212|2.260075|2.070641|2.168783|2.546373|5.816803|0.210635|0.173003|0.212823|0.500000|
|8.864736|17.520026|8.865847|6.911022|6.289393|3.670236|3.280564|6.048716|3.751918|2.459119|2.163907|1.995837|2.087816|1.852326|1.672870|12.047035|2.461314|0.066742|2.602561|2.587992|2.564438|2.556351|2.578720|2.599670|2.394255|2.038096|2.286548|2.669369|4.093203|7.949342|3.097278|2.785445|2.317854|2.135479|2.262280|2.690987|6.232150|0.172964|0.210921|0.212830|0.303874|0.500000|
|6.852372|8.845373|17.552817|8.910538|9.546022|4.885983|3.778237|6.575812|4.177523|2.848287|2.401345|2.144766|2.202081|1.915294|1.737932|12.777583|2.590660|0.070699|2.561506|2.456676|2.310399|2.256107|2.343844|2.494695|2.045690|1.785833|1.953213|2.169756|6.305757|11.971026|4.416523|4.086226|3.160388|2.750946|2.839379|3.460242|7.466797|0.168455|0.203336|0.140183|0.173511|0.212030|0.500000|
|6.861622|8.841523|17.488739|8.858589|9.538844|5.767170|4.230833|6.864173|4.804922|3.334999|2.817898|2.430200|2.444198|2.079795|1.894563|14.236338|2.866427|0.075419|2.838581|2.614091|2.448171|2.454975|2.647983|2.858949|2.195030|1.886384|2.136981|2.275178|5.215251|8.511942|3.984592|3.825631|3.020747|2.617230|2.660771|3.167283|6.777458|0.203388|0.169004|0.140241|0.211220|0.173628|0.302891|0.500000|
|4.528495|6.850564|8.829571|17.589746|12.533141|7.673881|6.757042|11.803823|6.777642|4.033032|3.295797|2.947039|3.139674|2.613373|2.281066|16.571630|4.032174|0.105312|4.223659|3.907363|3.572643|3.486439|3.729668|4.109765|2.947450|2.443554|2.736375|3.080616|5.878831|9.229552|4.247493|3.611964|2.904333|2.676951|2.900229|3.601908|8.366608|0.119395|0.111209|0.108456|0.206426|0.171104|0.174041|0.211341|0.500000|
|4.530706|6.849560|8.837202|17.653814|12.491411|5.883130|5.248251|10.436512|5.280139|3.245636|2.676264|2.473747|2.666897|2.304662|2.020032|14.378742|3.349517|0.093269|3.435039|3.422560|3.171693|2.970739|2.992351|3.196562|2.607476|2.232092|2.375768|2.826310|7.566899|14.180844|4.775540|3.828421|3.027695|2.819180|3.132337|4.043444|9.747748|0.111135|0.119633|0.108504|0.170704|0.206882|0.212755|0.173608|0.304114|0.500000|
|2.880853|3.415556|4.565540|5.649404|12.493489|17.660009|8.852615|11.135994|9.217909|6.971041|4.536535|3.719636|3.738877|2.961718|2.626319|20.072672|4.566975|0.123214|3.746031|3.245708|2.736449|2.579533|2.822840|3.391778|2.172625|1.934631|2.037423|2.137963|7.194254|8.824939|7.647855|7.092467|5.295641|4.531548|4.656900|5.751324|10.897210|0.081400|0.077564|0.069843|0.092984|0.087414|0.119632|0.135407|0.149893|0.129206|0.500000|
|3.479195|4.296122|5.844087|7.273907|12.598422|17.575516|8.853181|10.933496|9.542216|6.587409|4.706496|3.739987|3.725086|2.920811|2.592177|19.977596|4.624164|0.115636|4.152512|3.483420|3.012770|2.951413|3.345299|4.026615|2.465392|2.125770|2.349536|2.424377|5.791567|7.900939|4.977534|4.615231|3.656085|3.222208|3.330712|4.009869|8.429598|0.100290|0.089448|0.083287|0.122677|0.104341|0.136028|0.187234|0.221695|0.147628|0.304754|0.500000|
|2.118100|2.417839|2.861397|3.360597|5.641411|5.860332|6.628693|8.836564|12.296666|17.510922|8.916984|6.927282|6.258394|4.450669|3.967143|32.592466|6.454063|0.164141|4.373799|3.516949|2.848873|2.680953|3.021655|3.861874|2.208258|2.021036|2.074433|2.067366|3.691092|5.346473|4.091566|3.964244|3.774273|3.707808|3.808699|4.000930|8.291443|0.060221|0.056443|0.053630|0.068682|0.063257|0.074509|0.083890|0.098026|0.083846|0.189579|0.149991|0.500000|
|2.510011|2.886707|3.497793|4.042015|6.716298|7.808106|7.271814|8.889620|12.461050|17.657154|8.948282|5.647719|4.997411|3.641280|3.298125|27.513086|5.557087|0.131542|4.319714|3.406958|2.857511|2.794781|3.253804|4.148892|2.309577|2.053242|2.216074|2.177503|3.989614|5.706413|4.080928|4.032668|3.580246|3.276089|3.296732|3.640697|7.532459|0.072819|0.065769|0.062625|0.083088|0.073093|0.088085|0.107592|0.121313|0.095150|0.236968|0.241239|0.302429|0.500000|
|1.935387|2.144503|2.426996|2.686444|4.117909|3.920678|4.176561|6.037860|7.629394|8.922557|17.559540|8.876834|5.719643|4.304490|4.353611|45.257000|4.795329|0.112801|3.784003|2.998160|2.567964|2.558428|3.009237|3.783516|2.146257|1.971579|2.097958|1.955888|2.666626|4.071504|2.790901|2.805281|2.709860|2.611907|2.598256|2.681488|5.707528|0.056131|0.050950|0.049766|0.062266|0.055443|0.062484|0.072831|0.080387|0.067061|0.115536|0.114818|0.221832|0.213088|0.500000|
|2.162171|2.437379|2.718941|3.044543|4.473892|4.303582|4.767818|6.793626|9.191651|8.830625|17.533974|8.897335|6.291054|4.476273|4.269905|40.201909|5.656836|0.121736|4.810107|3.563805|3.068137|3.166546|3.972145|5.288168|2.584458|2.302713|2.555949|2.312327|2.772485|4.253420|2.750169|2.677321|2.486183|2.377599|2.425144|2.600279|5.692080|0.062833|0.055784|0.055771|0.072773|0.062446|0.067905|0.081893|0.095409|0.075024|0.116404|0.133531|0.174365|0.219588|0.302730|0.500000|
|1.637356|1.863703|2.003332|2.343053|3.387757|2.854875|3.647294|6.550180|6.017335|3.874370|4.068462|5.727956|8.560936|17.743834|8.928094|37.676273|6.566421|0.187019|5.942951|5.507437|4.330196|3.771603|3.923750|4.748171|2.995768|3.006877|2.637859|2.586158|2.320419|3.740003|2.352401|2.142180|2.069551|2.174389|2.394172|2.501729|6.033107|0.045262|0.043266|0.043362|0.054416|0.051055|0.051987|0.055523|0.070763|0.063753|0.076812|0.075527|0.106172|0.088809|0.097523|0.102532|0.500000|
|1.424225|1.577948|1.685773|1.894045|2.736914|2.304425|2.713216|4.641469|4.459840|3.273858|3.827932|5.419563|5.680719|8.784903|17.789732|55.249529|4.027926|0.106807|3.648965|3.270631|2.875622|2.755215|2.978773|3.432184|2.349319|2.382276|2.209432|2.036803|1.883550|3.052366|1.938834|1.840450|1.819286|1.891669|1.998555|2.023106|4.679242|0.039911|0.037750|0.037866|0.045948|0.042748|0.044083|0.047608|0.056504|0.050820|0.063810|0.062870|0.091150|0.077434|0.099532|0.096905|0.204047|0.500000|
|2.063549|2.467626|2.637952|3.315686|4.591793|3.635236|5.058246|11.292355|6.863480|3.707122|3.346820|3.772467|5.043202|4.790242|3.590404|21.736378|6.985287|0.229233|8.926183|17.719634|8.955692|5.619720|4.981692|5.682768|4.080605|3.786058|3.210138|3.797853|3.115215|5.103466|2.933877|2.490762|2.283119|2.374690|2.745925|3.119037|8.223977|0.055409|0.054180|0.054541|0.072360|0.069673|0.067448|0.069809|0.102316|0.094968|0.090515|0.092192|0.097363|0.090385|0.079009|0.089395|0.154090|0.088505|0.500000|
|2.015898|2.384178|2.395394|2.864993|3.680416|2.780822|3.439488|7.114960|4.631017|2.724767|2.599748|2.840916|3.440242|3.419831|2.820758|17.502566|4.098613|0.115394|5.656730|9.011491|17.726461|8.883062|5.675534|4.989167|6.969693|6.532611|4.502950|6.531705|2.489922|4.260246|2.277352|1.991078|1.825886|1.862637|2.088083|2.339709|5.986615|0.053647|0.052331|0.054784|0.071508|0.068465|0.060862|0.062902|0.089325|0.083502|0.068991|0.074287|0.070423|0.069824|0.063009|0.072996|0.106759|0.072707|0.218957|0.500000|
|2.232058|2.577642|2.551010|2.871571|3.629989|2.937882|3.420862|5.997028|5.115924|3.208777|3.388535|3.506798|3.787838|3.449159|3.071627|21.306007|4.092702|0.096740|5.657972|4.985116|5.673093|8.879909|17.759943|9.014825|6.801925|4.883544|7.593647|4.893386|2.293184|3.793591|2.097531|1.930624|1.760445|1.724159|1.837322|2.030646|4.806479|0.062193|0.055860|0.060793|0.082118|0.069018|0.062265|0.071332|0.095141|0.076184|0.072316|0.086815|0.076840|0.084643|0.080225|0.106907|0.093502|0.076851|0.108080|0.124037|0.500000|
|2.284308|2.666961|2.830740|3.301594|4.464417|3.975767|4.958402|7.887394|8.754122|5.290503|5.899061|6.015693|6.406248|4.902527|4.181139|30.898279|6.942237|0.140295|8.921097|5.678462|4.987691|5.627549|8.961876|17.712108|4.051702|3.376591|3.922946|3.376603|2.739701|4.333762|2.565933|2.365779|2.152031|2.100817|2.233925|2.472446|5.743076|0.064597|0.057830|0.060147|0.082817|0.069869|0.068971|0.081308|0.110319|0.084091|0.097788|0.119004|0.116373|0.131402|0.124831|0.198075|0.121356|0.096863|0.124451|0.108132|0.219700|0.500000|
|1.674062|1.887390|1.856682|2.077696|2.685495|2.077112|2.413485|4.520106|3.470204|2.221993|2.295727|2.538740|2.866261|3.007815|2.710792|16.960564|2.967871|0.078261|3.791156|4.256641|5.649895|6.899139|5.338614|4.122038|8.744014|17.550494|6.922642|5.489098|1.809774|3.088608|1.696510|1.552153|1.452099|1.465014|1.582919|1.712004|4.162135|0.045594|0.043234|0.046305|0.057266|0.052798|0.047326|0.050427|0.064363|0.058174|0.053028|0.057990|0.057131|0.057572|0.056927|0.066537|0.090128|0.072868|0.101800|0.154148|0.140225|0.097898|0.500000|
|1.688322|1.893635|1.821695|2.012448|2.550741|1.922912|2.181619|4.130708|3.035256|1.953468|1.976936|2.121542|2.356570|2.412315|2.191618|14.084802|2.499950|0.066997|3.102901|3.526956|4.676695|5.494923|4.213095|3.315210|8.767004|17.535017|7.066177|6.912773|1.732329|3.006705|1.604966|1.467107|1.367048|1.374310|1.484105|1.611973|3.930452|0.045535|0.043597|0.047324|0.057442|0.053696|0.046600|0.048945|0.061780|0.057163|0.048948|0.053675|0.050502|0.051543|0.049593|0.057303|0.071613|0.058986|0.087457|0.138742|0.114053|0.080353|0.301040|0.500000|
|1.732415|1.976184|1.938848|2.200619|2.823281|2.136388|2.499597|4.854420|3.471766|2.177636|2.172629|2.379165|2.740651|2.845793|2.498402|15.553688|2.968290|0.081144|3.791614|4.699442|6.800444|6.846821|4.701449|3.810834|8.696695|17.572575|5.515091|6.870884|1.926055|3.327189|1.789869|1.613116|1.502498|1.525777|1.671009|1.823442|4.523766|0.046517|0.044981|0.047939|0.059446|0.056335|0.049678|0.051725|0.067603|0.063088|0.054226|0.058579|0.056579|0.056542|0.053894|0.061945|0.087433|0.066797|0.116894|0.227890|0.115943|0.088559|0.301902|0.302094|0.500000|
|2.250211|2.556172|2.390593|2.597854|3.160243|2.414657|2.676398|4.859502|3.734029|2.397584|2.441420|2.478271|2.651032|2.502672|2.278158|15.694622|2.887839|0.072902|3.688480|3.704355|4.578789|6.723021|6.689351|4.584552|8.712687|5.511916|17.554720|6.947969|2.042446|3.490947|1.840202|1.695841|1.545356|1.511231|1.608494|1.778207|4.235076|0.061652|0.055974|0.063362|0.082207|0.070047|0.058807|0.065417|0.083878|0.071047|0.059749|0.070649|0.059415|0.065068|0.060269|0.074625|0.069924|0.058985|0.086306|0.113594|0.231488|0.114969|0.140642|0.142964|0.122334|0.500000|
|1.916118|2.136343|2.005988|2.167778|2.683657|2.028854|2.246459|4.138604|3.128526|2.035565|2.078510|2.156348|2.320020|2.275791|2.095757|14.110947|2.470999|0.064102|3.069218|3.229348|4.072409|5.464088|4.795596|3.555341|8.828075|7.058282|17.553593|7.052097|1.781238|3.079187|1.627174|1.502520|1.385992|1.369199|1.459764|1.595780|3.822511|0.052148|0.048529|0.054318|0.066662|0.059579|0.050452|0.054498|0.067816|0.060380|0.051111|0.058229|0.051579|0.054791|0.052096|0.062093|0.064880|0.055475|0.077844|0.108788|0.148113|0.089111|0.171910|0.215896|0.143327|0.302365|0.500000|
|1.896289|2.125681|2.048925|2.241065|2.828850|2.202810|2.485968|4.492707|3.589987|2.335875|2.453568|2.588315|2.781483|2.732307|2.520411|16.953316|2.894772|0.073031|3.690220|3.705618|4.582607|6.727384|6.684508|4.586108|8.711985|6.944063|17.554170|5.510950|1.856014|3.150746|1.713608|1.587396|1.468475|1.451389|1.544098|1.681950|4.004623|0.052312|0.048019|0.052858|0.066408|0.058251|0.051254|0.056513|0.071014|0.061263|0.055576|0.063690|0.058433|0.062041|0.060712|0.074374|0.076896|0.066158|0.086209|0.113618|0.230935|0.115066|0.206594|0.174179|0.140607|0.300815|0.302298|0.500000|
|2.159648|2.536429|2.405827|2.759277|3.356106|2.440009|2.804405|5.609075|3.671056|2.253637|2.161634|2.256731|2.564106|2.491322|2.172506|14.166756|2.959861|0.080950|3.792784|4.701146|6.791302|6.847772|4.708490|3.813255|8.696102|6.869055|5.514353|17.574587|2.265217|3.991222|2.019176|1.791276|1.630004|1.633094|1.797860|2.017508|5.057019|0.056679|0.055429|0.060325|0.077417|0.074300|0.060831|0.062433|0.085769|0.081521|0.060250|0.066944|0.057941|0.060013|0.053470|0.062200|0.073983|0.056742|0.117368|0.227843|0.116129|0.088568|0.140140|0.170134|0.204357|0.140659|0.143247|0.122317|0.500000|
|2.067752|2.358222|2.184539|2.404623|2.916016|2.131383|2.371971|4.558319|3.163373|2.006766|1.968641|2.034506|2.242996|2.187797|1.964587|13.043974|2.494815|0.066885|3.103297|3.527439|4.673532|5.495072|4.217722|3.316499|8.767221|6.913107|7.065005|17.534208|1.962199|3.460834|1.761170|1.594932|1.459310|1.449826|1.569320|1.739076|4.259194|0.054735|0.052706|0.058857|0.072787|0.068206|0.055245|0.057538|0.074447|0.069532|0.053163|0.059770|0.051445|0.054084|0.049264|0.057498|0.063745|0.051808|0.087647|0.138730|0.114218|0.080353|0.140914|0.207560|0.170190|0.174338|0.215673|0.142903|0.302022|0.500000|
|2.510173|2.976193|2.725986|3.066841|3.592006|2.612425|2.925686|5.662623|3.822431|2.361867|2.273947|2.306086|2.553299|2.401834|2.120912|14.295342|2.953485|0.077964|3.792557|4.258328|5.640874|6.900110|5.354843|4.126411|8.744683|5.489388|6.920639|17.552923|2.351923|4.121536|2.058734|1.844419|1.659246|1.633212|1.773826|2.002609|4.911945|0.066020|0.062808|0.070896|0.094811|0.085968|0.067208|0.071103|0.098442|0.088588|0.063513|0.073815|0.059525|0.064127|0.056096|0.067057|0.069058|0.054832|0.102316|0.154133|0.140749|0.097901|0.122513|0.140914|0.140171|0.206693|0.171712|0.140651|0.302065|0.301019|0.500000|
|2.865387|3.159514|4.217677|4.353519|8.204345|5.563300|4.041236|6.469513|4.654562|3.552875|2.818485|2.455323|2.448709|2.103767|1.934698|14.587711|2.777940|0.077963|2.459563|2.282572|2.031157|1.930176|2.039372|2.293375|1.707615|1.550073|1.620110|1.723869|7.007912|9.860371|8.938149|17.708174|8.922594|5.651372|4.956166|5.687525|9.614160|0.080558|0.082431|0.068551|0.080295|0.082142|0.129116|0.122498|0.103730|0.107717|0.190711|0.135995|0.102628|0.112188|0.076830|0.074383|0.055937|0.048754|0.064776|0.053189|0.053537|0.065111|0.042210|0.040076|0.043587|0.047335|0.041666|0.043926|0.048794|0.043938|0.051035|0.500000|
|2.094532|2.247355|2.738134|2.865709|4.912372|3.675047|3.108855|5.080938|3.878755|3.090032|2.562066|2.296541|2.262198|1.998417|1.877501|14.180666|2.441245|0.069820|2.117778|1.979101|1.759138|1.662765|1.746413|1.960784|1.481764|1.376648|1.406870|1.476883|4.088234|6.328015|5.628103|8.922159|17.728474|8.900828|5.642141|4.981428|8.325996|0.058975|0.059959|0.052034|0.058797|0.059769|0.080959|0.078670|0.072683|0.074500|0.125252|0.092012|0.095376|0.092305|0.072508|0.065676|0.053061|0.047873|0.056917|0.046471|0.045940|0.055778|0.037873|0.035700|0.038892|0.040505|0.036408|0.038578|0.041931|0.037967|0.042907|0.215293|0.500000|
|1.783668|1.943342|2.290499|2.504494|4.194715|3.165404|2.967752|5.065062|3.764682|2.905890|2.441974|2.310010|2.340717|2.126179|1.985963|14.514204|2.501492|0.074587|2.137688|2.040476|1.793070|1.658012|1.712570|1.924147|1.473689|1.392754|1.378225|1.463076|3.547988|5.645465|4.933868|5.649973|8.905307|17.723580|8.941814|5.677986|9.630936|0.049384|0.050591|0.045193|0.051589|0.052959|0.066435|0.063810|0.064858|0.067597|0.103280|0.077233|0.093020|0.081070|0.068375|0.061266|0.057339|0.051062|0.060297|0.047898|0.044489|0.053780|0.038414|0.036005|0.039842|0.039119|0.035718|0.037878|0.042055|0.037586|0.041884|0.124162|0.214283|0.500000|
|1.846853|2.073501|2.427038|2.802031|4.693430|3.459235|3.508970|6.413886|4.290061|3.060580|2.525128|2.485723|2.660238|2.439467|2.195142|15.321582|2.965570|0.093673|2.524461|2.488463|2.142837|1.917194|1.938273|2.182799|1.684931|1.598554|1.538285|1.683201|4.110635|6.605711|5.642830|4.959243|5.625672|8.845198|17.741673|8.983092|16.842441|0.050160|0.051954|0.047071|0.055337|0.057749|0.069539|0.065430|0.072760|0.078436|0.106986|0.080932|0.096844|0.081907|0.067843|0.063245|0.067708|0.056241|0.076489|0.057874|0.049324|0.059311|0.043781|0.040989|0.046454|0.043316|0.039727|0.041978|0.049256|0.042842|0.047873|0.107620|0.123623|0.213192|0.500000|
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