Version2.0
2020-07-18T09:30:18Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
24-Jun-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1cc(ccc1NC(=O)[C@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC5CCCCC5)C6CCCCC6)O3)Cl C20106494
RHF
6-31G(d)
(6D,7F)
c1cc(ccc1NC(=O)[C@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC5CCCCC5)C6CCCCC6)O3)Cl
C01[X(C28H34Cl1N3O4)]
204
C1
612
O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)NC1CCCCC1)C1CCCCC1)O2)Nc1ccc(cc1)Cl
O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)NC1CCCCC1)C1CCCCC1)O2)Nc1ccc(cc1)Cl
Clc1ccc(NC(=O)[C@H]2[C@@H]3O[C@@]4(C=C3)[C@@H]2C(=O)N(C5CCCCC5)[C@@H]4C(=O)NC6CCCCC6)cc1
InChIKey=PDFDSRXZTPLNIZ-SUWSLWCISA-N
InChI=1S/C28H34ClN3O4/c29-17-11-13-19(14-12-17)30-25(33)22-21-15-16-28(36-21)23(22)27(35)32(20-9-5-2-6-10-20)24(28)26(34)31-18-7-3-1-4-8-18/h11-16,18,20-24H,1-10H2,(H,30,33)(H,31,34)/t21-,22+,23+,24-,28+/m1/s1
InChI=1/C28H34ClN3O4/c29-17-11-13-19(14-12-17)30-25(33)22-21-15-16-28(36-21)23(22)27(35)32(20-9-5-2-6-10-20)24(28)26(34)31-18-7-3-1-4-8-18/h11-16,18,20-24H,1-10H2,(H,30,33)(H,31,34)/t21-,22+,23+,24-,28+/m1/s1/f/h30-31H
c1cc(ccc1NC(=O)[C@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC5CCCCC5)C6CCCCC6)O3)Cl
C01[X(C28H34Cl1N3O4)]
204
C01
612
O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)NC1CCCCC1)C1CCCCC1)O2)Nc1ccc(cc1)Cl
O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)NC1CCCCC1)C1CCCCC1)O2)N[C]1[CH][CH][C]([CH][CH]1)Cl
Cl[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@H]2[C@@H]3O[C@@]4(C=C3)[C@@H]2C(=O)N(C5CCCCC5)[C@@H]4C(=O)NC6CCCCC6
InChIKey=PDFDSRXZTPLNIZ-SUWSLWCISA-N
InChI=1S/C28H34ClN3O4/c29-17-11-13-19(14-12-17)30-25(33)22-21-15-16-28(36-21)23(22)27(35)32(20-9-5-2-6-10-20)24(28)26(34)31-18-7-3-1-4-8-18/h11-16,18,20-24H,1-10H2,(H,30,33)(H,31,34)/t21-,22+,23+,24-,28+/m1/s1
InChI=1/C28H34ClN3O4/c29-17-11-13-19(14-12-17)30-25(33)22-21-15-16-28(36-21)23(22)27(35)32(20-9-5-2-6-10-20)24(28)26(34)31-18-7-3-1-4-8-18/h11-16,18,20-24H,1-10H2,(H,30,33)(H,31,34)/t21-,22+,23+,24-,28+/m1/s1/f/h30-31H
4095.4326289625
-2002.4420884
1-A
26113.3308
136
476
612
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11.85754
-8.4789 0.0966 1.5921
8.6276
|XX|YY|ZZ|XY|XZ|YZ|
-226.4828 -216.8225 -226.1469 -9.9687 2.8028 2.2336
|XX|YY|ZZ|XY|XZ|YZ|
-3.3321 6.3282 -2.9961 -9.9687 2.8028 2.2336
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-407.9964 15.5336 6.1692 -25.8751 -1.1870 46.7319 -14.3778 -11.7653 -3.8464 20.2387
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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9.3383 14.0851 23.6691 25.8676 27.0791 36.6898 46.4870 53.4129 61.7098 69.7431 78.3596 88.9754 114.9074 122.1763 137.8990 149.8986 172.6926 193.2529 200.8806 232.7999 243.2382 246.3500 251.7200 257.3404 270.5599 285.9020 307.4198 350.5644 360.7576 363.1778 373.1566 379.1755 394.7434 418.7904 439.5194 457.1498 460.2963 467.7417 470.1034 478.9609 489.2185 493.2841 501.9176 509.9691 524.8101 530.0594 576.4049 592.7692 616.4140 665.4830 675.6062 693.5496 708.9157 715.9073 739.4760 783.3980 789.0510 809.3226 817.6276 838.8150 853.1686 863.5379 866.3576 866.7666 873.3607 884.9950 896.5698 905.0220 915.5991 921.2067 933.2785 936.7112 958.0290 964.9605 967.2418 967.7823 971.3042 975.7184 981.4700 994.4744 1010.0605 1010.7704 1055.7621 1063.3347 1073.4238 1079.1607 1082.1138 1097.7764 1103.0012 1107.7517 1108.4631 1114.2845 1115.7653 1124.2992 1145.2339 1146.7580 1159.6677 1169.3299 1171.3206 1174.3483 1195.7107 1200.8280 1200.9288 1205.0232 1206.9190 1210.4627 1220.5098 1230.6115 1266.5710 1270.3606 1286.6123 1303.7937 1311.1765 1322.7240 1323.4201 1328.0679 1334.9853 1344.2703 1352.7172 1375.7361 1391.5742 1398.9975 1399.6750 1402.5614 1402.9385 1411.1677 1413.9843 1421.3597 1430.0838 1441.3015 1454.9226 1461.2567 1464.2269 1476.2070 1489.3210 1493.9394 1503.2142 1505.0863 1506.0616 1522.6953 1524.5659 1526.3734 1527.9183 1529.6113 1532.1089 1537.5771 1543.9207 1557.1897 1562.6666 1566.2681 1615.1536 1629.9830 1634.5322 1635.6762 1636.1257 1640.6284 1642.7086 1645.3802 1647.8711 1658.7955 1665.0821 1676.0360 1716.0020 1730.6326 1801.8622 1803.2303 1807.0577 1933.2326 1944.3636 1961.7795 3169.7800 3176.4012 3179.1939 3184.0178 3187.8092 3192.6374 3192.9172 3195.2484 3198.1732 3213.2782 3229.5489 3234.3685 3235.2379 3235.9869 3239.3193 3240.0932 3242.8519 3244.9234 3247.0327 3251.8401 3254.3748 3273.9537 3277.0670 3286.2130 3288.2163 3352.0309 3361.4480 3396.5213 3401.5121 3421.8757 3452.1000 3464.4579 3812.3385 3873.9505
4.7232 5.9615 5.1100 3.7615 3.8443 4.1603 5.4561 4.1403 4.7540 8.3388 4.6560 5.0814 5.2421 8.0037 6.5838 5.0937 5.7217 5.0528 3.6913 4.2772 2.0375 1.9095 4.2600 4.7577 5.8617 6.6131 7.3123 5.6089 1.9131 1.9457 5.4492 4.6854 5.1317 4.8087 4.3618 2.6291 2.9843 8.7055 2.3412 2.7417 2.1200 2.9836 2.4995 3.0103 2.2267 2.7937 2.7381 2.6143 2.4015 4.7995 4.2735 7.0183 3.7092 1.3271 3.7648 4.1089 4.2607 4.9692 2.0831 4.2795 2.7490 1.6785 2.8925 1.5029 3.0323 5.0979 4.7904 3.3715 2.4111 2.5879 1.3826 5.0946 1.4483 2.3853 2.0829 1.9680 2.0156 1.8881 3.6802 3.0934 1.4113 1.4058 2.6145 1.5193 2.8417 1.3620 2.8484 2.2336 3.2260 1.3360 3.5784 1.7968 1.9423 3.0073 1.4018 1.4343 3.1911 2.8655 1.3089 1.2828 2.6976 1.9641 2.4289 2.3641 1.7462 2.8800 3.4360 2.7963 2.4767 2.5593 2.3141 1.7637 1.2679 1.4590 1.4466 1.8062 2.2440 1.6817 1.4956 1.6350 1.3498 1.7074 1.5696 1.2679 1.2472 1.2295 1.6856 1.3832 1.7597 1.6025 1.4085 1.2923 1.2779 1.2657 1.8210 1.7238 1.3970 1.4490 1.9049 1.4001 1.4199 1.4985 1.5016 1.5691 1.5816 1.7117 1.7960 1.9259 1.8951 2.1148 2.0080 1.0865 1.0906 1.0957 1.1028 1.1079 1.0926 1.1010 1.0985 1.1070 1.1025 2.2695 2.0159 2.5102 5.4037 3.2919 5.1633 11.6115 9.3951 8.1707 1.0713 1.0708 1.0728 1.0705 1.0745 1.0640 1.0661 1.0634 1.0849 1.0695 1.0817 1.0912 1.0940 1.0982 1.0964 1.0942 1.0805 1.1029 1.0853 1.0938 1.0874 1.0993 1.0896 1.1033 1.0866 1.0924 1.0914 1.0930 1.0951 1.0912 1.1074 1.0935 1.0798 1.0786
0.0002 0.0007 0.0017 0.0015 0.0017 0.0033 0.0069 0.0070 0.0107 0.0239 0.0168 0.0237 0.0408 0.0704 0.0738 0.0674 0.1005 0.1112 0.0878 0.1366 0.0710 0.0683 0.1590 0.1856 0.2528 0.3185 0.4072 0.4061 0.1467 0.1512 0.4471 0.3969 0.4711 0.4969 0.4964 0.3237 0.3725 1.1222 0.3048 0.3706 0.2989 0.4277 0.3710 0.4613 0.3613 0.4625 0.5360 0.5412 0.5376 1.2523 1.1493 1.9890 1.0983 0.4007 1.2129 1.4857 1.5629 1.9177 0.8205 1.7741 1.1790 0.7375 1.2791 0.6652 1.3627 2.3525 2.2687 1.6270 1.1909 1.2939 0.7095 2.6337 0.7832 1.3086 1.1481 1.0860 1.1204 1.0590 2.0887 1.8025 0.8483 0.8462 1.7170 1.0121 1.9292 0.9345 1.9652 1.5859 2.3124 0.9659 2.5905 1.3144 1.4247 2.2397 1.0832 1.1113 2.5285 2.3085 1.0581 1.0423 2.2724 1.6687 2.0640 2.0226 1.4986 2.4863 3.0157 2.4950 2.3409 2.4335 2.2570 1.7664 1.2843 1.5040 1.4927 1.8770 2.3563 1.7905 1.6124 1.8232 1.5401 1.9689 1.8117 1.4695 1.4463 1.4426 1.9856 1.6464 2.1204 1.9614 1.7566 1.6258 1.6142 1.6251 2.3798 2.2667 1.8599 1.9340 2.5457 1.9127 1.9444 2.0570 2.0654 2.1630 2.1875 2.3843 2.5224 2.7515 2.7266 3.0567 3.0863 1.7008 1.7168 1.7272 1.7393 1.7569 1.7372 1.7562 1.7576 1.7947 1.8010 3.7561 3.4975 4.4297 10.3367 6.3067 9.9340 25.5686 20.9271 18.5273 6.3420 6.3652 6.3888 6.3941 6.4335 6.3899 6.4033 6.3968 6.5377 6.5060 6.6471 6.7258 6.7468 6.7757 6.7787 6.7678 6.6944 6.8419 6.7415 6.8149 6.7851 6.9424 6.8944 7.0202 6.9220 7.2320 7.2658 7.4291 7.4656 7.5277 7.7755 7.7330 9.2463 9.5375
0.4238 0.2510 0.2497 0.0154 0.0783 0.4442 1.0641 0.4168 3.7217 5.0601 0.9509 0.1897 4.2728 5.4911 6.2457 7.2251 0.4301 5.5123 0.9097 4.0598 0.8417 0.5104 2.1939 1.6994 12.4059 8.7930 11.4248 10.1131 1.4754 1.6793 2.4111 0.4421 11.7531 3.7232 3.9315 21.9730 1.9878 19.2891 9.7060 17.5816 37.6753 5.2214 1.7431 15.7163 3.1322 8.6473 10.8677 21.8554 7.4388 5.2430 16.3707 1.5743 2.6286 73.1528 4.8578 7.1808 14.6234 30.4597 54.7325 16.2016 1.3157 2.2359 7.5356 0.7127 8.7504 12.6914 18.3605 4.4949 1.0557 0.2676 30.4055 26.1324 56.7765 13.4677 4.2759 12.7247 5.8793 7.5270 1.3011 4.4536 0.6712 0.4398 6.5726 4.9234 19.5310 0.4704 11.2102 4.7319 18.7582 0.9989 7.4855 2.1915 4.0230 33.2106 1.1880 1.9293 1.2138 16.2535 0.3346 0.4567 5.4134 0.6018 9.3545 5.9190 15.3944 54.7649 64.2484 6.2825 21.6115 1.2583 2.8340 53.9769 1.2090 11.5010 6.2919 19.9052 11.1234 198.2086 36.3357 27.8348 34.2292 170.5332 101.4917 1.9248 5.5337 9.3805 34.6453 8.9015 25.5787 37.4886 56.7283 8.8295 0.3337 12.5955 69.8489 16.2108 1.8447 10.6488 33.4413 1.0402 3.9646 9.2603 5.8093 1.0083 2.5534 38.0120 7.2028 136.8828 50.2242 94.6310 148.4779 0.1439 0.0105 4.3243 1.0149 2.7281 6.9679 3.2817 3.8243 2.9383 3.0717 201.7949 537.0851 368.5956 30.7784 188.7534 11.3361 214.8412 414.4018 265.9087 19.8965 13.2401 38.8501 22.2768 25.6981 28.7975 12.5720 48.0508 29.5636 36.0222 40.7854 106.1353 69.8786 55.1847 79.8841 42.2307 32.1361 75.0734 7.6775 30.1427 25.7359 18.6421 34.4010 39.6735 1.6699 29.4548 12.0285 5.2238 4.3581 1.3375 2.2485 2.3223 83.3890 33.9137
0.7321 2.2194 0.7681 5.3152 1.9520 0.7346 0.4070 0.7947 0.5194 0.2460 0.3099 0.3086 0.2105 0.8783 0.3796 0.5897 0.9140 0.1218 0.2825 2.6214 0.0472 0.2584 0.6772 1.3945 1.3360 1.7592 1.2664 0.7784 0.5609 0.0825 3.0042 1.6090 1.5216 1.1580 0.4570 1.2355 0.0655 5.3424 1.7304 1.5609 1.2479 0.8319 1.8756 1.9083 3.9426 0.7049 0.6780 1.6297 0.3022 1.9714 1.8527 6.1654 1.3076 0.5555 10.4012 1.4174 1.6227 3.4871 1.5287 2.2568 8.3253 9.1466 21.4969 3.9908 2.4079 3.1117 1.6271 1.4052 1.4028 3.2212 2.2572 8.1413 0.6693 9.7147 2.3740 1.5080 1.2789 1.2408 5.4981 7.1871 0.6289 0.6111 1.4194 5.3542 4.4664 2.5832 4.2255 8.3722 5.9453 0.8180 2.5761 19.9167 4.8468 2.0817 7.5819 6.7290 10.5761 2.9854 0.6006 0.5519 3.1980 1.0238 2.5911 3.0398 10.1078 15.7084 3.2959 9.4467 5.7953 1.5017 5.1373 3.6198 19.7780 2.8996 5.5102 4.4301 0.8839 3.0450 6.2448 6.3352 4.4975 25.1935 24.5483 6.9928 10.3592 18.1790 9.2355 12.5110 0.8193 3.6567 4.2707 4.9352 7.5881 1.1700 3.4351 2.1339 3.4691 4.4906 2.8434 1.3843 0.4042 0.7942 2.0423 4.4438 3.9967 5.6830 2.7292 7.0342 2.0934 2.6793 5.8732 27.5175 25.3541 22.7354 17.6178 0.7044 0.5624 0.7607 1.2340 1.9405 1.7379 6.8763 4.0477 15.7365 37.7811 10.5529 146.2214 8.0386 12.8719 26.8483 30.4462 14.0859 99.3390 11.8468 193.6271 55.7869 33.4554 43.5727 59.2691 67.7120 80.9661 158.9387 45.9042 70.8462 96.6886 198.6071 159.1592 95.5031 52.5148 82.6981 61.5633 24.8595 31.9133 25.8244 29.5008 135.9579 60.0934 85.4469 100.8117 73.2190 112.6466 47.3631 90.5428 30.6681
0.7437 0.7449 0.7408 0.7499 0.7458 0.7387 0.7356 0.7474 0.7082 0.7396 0.7470 0.7488 0.7238 0.3451 0.5407 0.5035 0.1615 0.7400 0.7500 0.0762 0.6055 0.2281 0.7025 0.3567 0.3045 0.6662 0.7188 0.6422 0.4363 0.2548 0.7349 0.6227 0.5620 0.6764 0.7154 0.1592 0.3345 0.5413 0.1599 0.3107 0.7480 0.6281 0.6302 0.6691 0.6058 0.7490 0.6753 0.4891 0.6262 0.3779 0.3516 0.6922 0.2459 0.7496 0.0932 0.4402 0.3372 0.4270 0.4357 0.5000 0.2220 0.1086 0.0228 0.2346 0.7380 0.2780 0.1680 0.6006 0.1354 0.0410 0.7140 0.1669 0.7273 0.0786 0.6503 0.2534 0.5847 0.7500 0.0888 0.0233 0.7323 0.7489 0.7415 0.4848 0.5499 0.7390 0.6358 0.5967 0.1756 0.7419 0.3405 0.7268 0.7439 0.1789 0.7418 0.7431 0.7474 0.5835 0.7259 0.6281 0.7427 0.7424 0.2333 0.7500 0.3905 0.0833 0.7049 0.4877 0.2199 0.2568 0.0265 0.4747 0.1395 0.6576 0.7365 0.3496 0.4844 0.5686 0.7420 0.3482 0.7443 0.3400 0.4706 0.7454 0.7251 0.7230 0.6094 0.7399 0.7461 0.2945 0.3035 0.7419 0.7414 0.7495 0.5791 0.7475 0.7440 0.7492 0.7326 0.7483 0.6997 0.6742 0.7179 0.7479 0.7467 0.6961 0.3759 0.4809 0.7053 0.7155 0.7445 0.7494 0.7490 0.7332 0.7398 0.7134 0.3315 0.4872 0.2814 0.7229 0.7481 0.3394 0.5185 0.4112 0.1740 0.7499 0.4504 0.3382 0.3076 0.1986 0.2430 0.7407 0.2483 0.4399 0.2168 0.3386 0.6335 0.3340 0.4044 0.3255 0.7488 0.2418 0.6622 0.6259 0.4594 0.2451 0.1136 0.3390 0.2276 0.4262 0.1746 0.6655 0.0289 0.7487 0.2475 0.3059 0.4039 0.3531 0.2059 0.6375 0.1511 0.1989 0.2166 0.1510
0.8530 0.8538 0.8511 0.8571 0.8544 0.8497 0.8477 0.8555 0.8292 0.8503 0.8552 0.8564 0.8398 0.5132 0.7019 0.6698 0.2781 0.8505 0.8571 0.1416 0.7543 0.3714 0.8253 0.5258 0.4669 0.7997 0.8364 0.7821 0.6076 0.4062 0.8472 0.7675 0.7196 0.8069 0.8341 0.2747 0.5013 0.7024 0.2757 0.4742 0.8558 0.7716 0.7731 0.8018 0.7545 0.8565 0.8062 0.6569 0.7702 0.5485 0.5203 0.8181 0.3947 0.8569 0.1704 0.6113 0.5043 0.5985 0.6069 0.6667 0.3634 0.1959 0.0445 0.3800 0.8492 0.4351 0.2877 0.7505 0.2386 0.0788 0.8331 0.2860 0.8422 0.1457 0.7881 0.4044 0.7379 0.8571 0.1631 0.0456 0.8455 0.8564 0.8516 0.6531 0.7096 0.8499 0.7774 0.7474 0.2988 0.8518 0.5080 0.8418 0.8532 0.3035 0.8518 0.8526 0.8554 0.7370 0.8412 0.7716 0.8523 0.8521 0.3783 0.8571 0.5617 0.1539 0.8269 0.6556 0.3605 0.4086 0.0517 0.6438 0.2449 0.7934 0.8483 0.5181 0.6526 0.7250 0.8519 0.5166 0.8534 0.5075 0.6400 0.8541 0.8406 0.8392 0.7573 0.8505 0.8546 0.4550 0.4657 0.8518 0.8515 0.8568 0.7335 0.8555 0.8532 0.8566 0.8457 0.8560 0.8234 0.8054 0.8358 0.8557 0.8550 0.8208 0.5464 0.6495 0.8272 0.8342 0.8536 0.8568 0.8565 0.8461 0.8504 0.8327 0.4980 0.6552 0.4392 0.8392 0.8559 0.5067 0.6829 0.5827 0.2965 0.8571 0.6211 0.5055 0.4705 0.3313 0.3910 0.8510 0.3979 0.6110 0.3563 0.5059 0.7756 0.5007 0.5759 0.4911 0.8563 0.3894 0.7967 0.7699 0.6296 0.3937 0.2040 0.5064 0.3708 0.5976 0.2973 0.7992 0.0562 0.8563 0.3968 0.4685 0.5754 0.5219 0.3414 0.7786 0.2625 0.3318 0.3561 0.2624
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
6 6 6 6 6 6 7 6 8 6 1 6 1 6 6 6 6 1 6 8 7 6 1 6 8 7 6 6 6 6 6 6 6 6 6 6 6 6 8 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 34.96885 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
13419.8427 38045.3086 43539.2854
0.99989 -0.00900 0.01155 0.00900 0.99996 -0.00020 -0.01155 0.00030 0.99993
1
0.00645 0.00228 0.00199
0.13448 0.04744 0.04145
13.44 20.27 34.05 37.22 38.96 52.79 66.88 76.85 88.79 100.34 112.74 128.02 165.33 175.78 198.41 215.67 248.47 278.05 289.02 334.95 349.97 354.44 362.17 370.26 389.28 411.35 442.31 504.38 519.05 522.53 536.89 545.55 567.95 602.55 632.37 657.74 662.26 672.98 676.37 689.12 703.88 709.73 722.15 733.73 755.08 762.64 829.32 852.86 886.88 957.48 972.05 997.86 1019.97 1030.03 1063.94 1127.14 1135.27 1164.43 1176.38 1206.87 1227.52 1242.44 1246.50 1247.08 1256.57 1273.31 1289.96 1302.12 1317.34 1325.41 1342.78 1347.72 1378.39 1388.36 1391.65 1392.42 1397.49 1403.84 1412.12 1430.83 1453.25 1454.27 1519.01 1529.90 1544.42 1552.67 1556.92 1579.46 1586.97 1593.81 1594.83 1603.21 1605.34 1617.62 1647.74 1649.93 1668.50 1682.40 1685.27 1689.63 1720.36 1727.72 1727.87 1733.76 1736.49 1741.59 1756.04 1770.58 1822.31 1827.77 1851.15 1875.87 1886.49 1903.10 1904.11 1910.79 1920.75 1934.11 1946.26 1979.38 2002.16 2012.85 2013.82 2017.97 2018.52 2030.36 2034.41 2045.02 2057.57 2073.71 2093.31 2102.42 2106.70 2123.93 2142.80 2149.45 2162.79 2165.48 2166.89 2190.82 2193.51 2196.11 2198.33 2200.77 2204.36 2212.23 2221.36 2240.45 2248.33 2253.51 2323.85 2345.18 2351.73 2353.37 2354.02 2360.50 2363.49 2367.34 2370.92 2386.64 2395.68 2411.44 2468.94 2489.99 2592.48 2594.45 2599.95 2781.49 2797.51 2822.56 4560.61 4570.13 4574.15 4581.09 4586.55 4593.49 4593.90 4597.25 4601.46 4623.19 4646.60 4653.53 4654.79 4655.86 4660.66 4661.77 4665.74 4668.72 4671.76 4678.67 4682.32 4710.49 4714.97 4728.13 4731.01 4822.82 4836.37 4886.84 4894.02 4923.32 4966.80 4984.58 5485.10 5573.75
0.636388
0.666263
0.667208
0.569907
-2001.805701
-2001.775825
-2001.774881
-2001.872182
3.263492D-04
MUNgauss
RevisionA2.0
retrievium
18-Jul-2020
DUDE c1cc(ccc1NC(=O)[C@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC5CCCCC5)C6CCCCC6)O3)Cl C20106494
RHF
6-31G(d)
(6D,10F)
C1
511.223785
|X|Y|Z|
74.384451 48.164238 135.131224
78.521308
32
|36.858105|
|13.749699|36.858105|
|7.935712|13.803530|36.858105|
|6.854443|7.952126|13.781359|36.858105|
|7.937835|6.910258|7.984003|13.798640|36.858105|
|13.701692|7.934856|6.865331|7.898219|13.683570|36.858105|
|7.720895|5.127148|4.558490|5.195551|7.985417|13.547287|53.358707|
|6.265914|4.309416|3.675651|3.890887|5.155183|7.625925|19.066885|36.858105|
|6.539870|4.475615|3.606688|3.589289|4.425820|6.476166|11.400969|15.872130|73.516695|
|4.215346|3.236729|2.916597|3.150308|4.030340|5.059963|10.852671|12.592366|14.220938|36.858105|
|3.920487|3.084622|2.841148|3.117950|3.990600|4.788903|9.853333|9.028914|11.135615|17.563776|0.500000|
|3.406367|2.730285|2.443122|2.553279|3.079353|3.738924|6.815455|7.284205|11.741505|12.251752|0.246484|36.858105|
|3.250600|2.637074|2.347950|2.423064|2.872254|3.469889|6.056968|6.235682|10.925018|8.514028|0.213851|17.688743|0.500000|
|3.293367|2.674366|2.368380|2.428080|2.862454|3.470148|5.957740|6.093227|11.087180|7.521560|0.153400|12.511847|0.237233|36.858105|
|2.978418|2.471896|2.244615|2.338788|2.753222|3.218614|5.471502|5.079431|8.541357|6.472063|0.137293|8.371194|0.164709|14.427989|36.858105|
|2.928997|2.430418|2.256596|2.417691|2.906635|3.320404|5.884441|5.240267|7.961297|7.984979|0.176297|9.000567|0.169999|8.491879|12.540597|36.858105|
|3.610289|2.899239|2.703176|2.978703|3.768310|4.380550|8.575393|7.365609|9.649773|12.329180|0.244956|8.040786|0.157820|6.761509|7.695541|12.367562|36.858105|
|3.883023|3.112728|2.904020|3.206884|4.072539|4.736514|8.955234|7.119167|9.629302|8.585944|0.177398|6.137840|0.128525|6.110931|7.197591|8.661959|17.609492|0.500000|
|3.112034|2.600042|2.519173|2.855264|3.582160|3.839201|7.012520|5.186054|7.112824|7.343706|0.203907|5.440045|0.121948|4.527489|5.118538|7.970530|12.639412|0.250393|36.858105|
|3.216409|2.714287|2.695459|3.154894|4.038961|4.115284|7.368183|4.906898|6.684225|6.166998|0.189816|4.443220|0.105997|3.701278|3.956813|5.375747|7.924795|0.187546|15.815557|73.516695|
|2.578547|2.211923|2.147202|2.386616|2.868426|3.036249|5.192453|3.969577|5.855659|5.379421|0.147468|4.791276|0.109789|4.207725|5.061465|8.169992|8.212189|0.181819|14.092068|14.786388|53.358707|
|2.478963|2.123632|2.023685|2.193177|2.591561|2.819321|4.765073|3.870327|5.959163|5.258357|0.133253|5.395592|0.119511|5.136060|6.967150|12.485520|7.850643|0.178517|8.081115|9.621928|17.837603|36.858105|
|2.234625|1.935121|1.844259|1.982117|2.307664|2.499443|4.141110|3.380570|5.347530|4.509061|0.119191|4.970671|0.116158|4.639662|5.872797|8.865856|5.791745|0.133409|6.058823|8.000207|12.400429|17.579704|0.500000|
|2.318073|2.021163|1.937669|2.087553|2.419843|2.594180|4.207594|3.323472|5.279716|4.076353|0.101541|4.120137|0.094372|4.382878|6.157542|7.566827|5.806924|0.158854|5.729729|7.676428|10.500151|12.438249|0.243479|36.858105|
|2.457377|2.149253|2.075248|2.251807|2.614514|2.772900|4.442893|3.399470|5.363385|3.972058|0.097843|3.776265|0.086787|4.073134|5.520968|6.280587|5.774791|0.177660|5.659899|7.879818|9.091584|8.006695|0.162701|15.842794|73.516695|
|2.022986|1.790683|1.715909|1.824979|2.072681|2.212692|3.496647|2.773808|4.551367|3.305649|0.083950|3.509086|0.083637|3.808255|5.102234|5.550259|4.243077|0.115314|4.169500|5.974674|7.301932|7.827041|0.209909|14.176525|15.058672|53.358707|
|1.858493|1.671209|1.608653|1.698439|1.896045|2.003961|3.080122|2.405215|4.021019|2.735443|0.069686|2.862300|0.069817|3.171691|4.047670|4.056711|3.374499|0.095711|3.295199|4.960365|5.364115|4.982419|0.133039|7.724811|11.988750|17.783548|36.858105|
|1.626846|1.478821|1.430613|1.505987|1.663081|1.742593|2.647415|2.055487|3.461980|2.323373|0.060567|2.448800|0.061365|2.640616|3.196688|3.254048|2.754586|0.076447|2.761631|4.275483|4.484670|3.956069|0.113250|5.185468|8.060917|10.618800|12.451255|36.858105|
|1.499562|1.379368|1.338961|1.400941|1.527287|1.589940|2.372453|1.824767|3.107019|2.009236|0.052458|2.096417|0.053154|2.274468|2.677924|2.654378|2.332310|0.065855|2.321758|3.682252|3.624770|3.062351|0.085792|3.857764|6.490226|6.813765|7.532982|12.436810|36.858105|
|1.514350|1.394861|1.344069|1.392476|1.511156|1.586251|2.352528|1.824280|3.151393|1.980311|0.051123|2.088082|0.053051|2.326358|2.724047|2.582337|2.267022|0.064719|2.189028|3.471480|3.328495|2.842897|0.078685|3.535739|6.064590|6.022726|6.433166|7.519006|12.442500|36.858105|
|1.696235|1.553111|1.488735|1.540680|1.679948|1.776277|2.641506|2.056410|3.556769|2.218377|0.056284|2.328288|0.058256|2.666740|3.197558|2.934421|2.578204|0.075247|2.428978|3.810860|3.646412|3.162700|0.084560|4.101480|7.307942|6.771594|7.528706|6.444853|7.541043|12.443984|36.858105|
|1.887244|1.699203|1.617646|1.683509|1.865636|1.996973|3.037771|2.405155|4.120539|2.665307|0.066679|2.843521|0.069634|3.320639|4.218430|3.816795|3.187323|0.092368|2.946673|4.479263|4.524522|4.179238|0.110463|5.825717|9.810965|10.461442|12.432790|7.538549|6.450268|7.527742|12.437873|36.858105|
|2.216712|1.952535|1.929667|2.151253|2.521874|2.578712|4.200007|3.104271|4.719441|3.891192|0.111297|3.565083|0.086766|3.198471|3.701234|5.101440|5.087254|0.124354|7.627582|11.571119|17.687274|7.500736|0.191298|5.948041|9.451322|6.470794|3.683293|3.267035|2.651448|2.358589|2.502981|2.999621|36.858105|
|2.174278|1.946203|1.960593|2.215500|2.572162|2.544005|4.014343|2.843529|4.343517|3.344809|0.094420|2.972618|0.073041|2.758731|3.161923|4.023269|4.313027|0.114729|6.133545|10.679836|10.391673|5.272619|0.129631|5.039656|9.138429|5.575256|3.453974|3.065032|2.584024|2.288487|2.438514|2.828816|12.423776|36.858105|
|1.869274|1.704451|1.729526|1.938126|2.192225|2.144534|3.286430|2.332002|3.648425|2.673147|0.076334|2.447885|0.061831|2.286848|2.564444|3.114549|3.225240|0.086134|4.189615|7.548624|6.758952|3.918850|0.103761|3.839953|6.806406|4.657143|3.026276|2.849071|2.455399|2.138559|2.211341|2.484823|7.556036|12.433567|36.858105|
|1.803915|1.648553|1.675141|1.876621|2.116699|2.066367|3.161331|2.244166|3.516417|2.578896|0.075876|2.369589|0.061055|2.158342|2.356659|2.866550|2.974967|0.077430|3.856794|7.222664|5.982676|3.472837|0.095303|3.204804|5.529162|3.955654|2.553869|2.449401|2.127504|1.881211|1.927964|2.157089|6.452514|7.520986|12.441619|36.858105|
|1.829499|1.653734|1.657088|1.838722|2.090439|2.086829|3.252952|2.368072|3.710215|2.808436|0.083923|2.640663|0.068457|2.351873|2.557827|3.190905|3.199582|0.080274|4.162862|7.490270|6.765599|3.932343|0.113282|3.405946|5.599155|4.240081|2.642435|2.548060|2.164130|1.919427|1.959542|2.230326|7.546015|6.433435|7.539753|12.441314|36.858105|
|2.111648|1.870939|1.855915|2.069022|2.410281|2.448100|3.952512|2.909742|4.449283|3.623670|0.110149|3.342143|0.084828|2.876890|3.151322|4.196116|4.253271|0.101840|6.051706|10.510234|10.432525|5.313473|0.150204|4.162776|6.696942|4.901003|2.913773|2.700214|2.251124|2.025953|2.112527|2.469535|12.427539|7.507131|6.440076|7.520772|12.432989|36.858105|
|2.840839|2.356507|2.172874|2.307736|2.756153|3.173650|5.611105|5.191043|8.085842|8.458970|0.207780|13.445686|0.255657|8.385149|8.388963|13.493133|8.345110|0.164410|6.428241|8.613816|8.672338|7.877396|0.211978|5.118629|7.706615|5.855399|3.295597|2.818765|2.335041|2.274676|2.505443|3.135093|4.490375|3.476392|2.821965|2.726045|3.141891|4.142127|73.516695|
|4.754937|7.023593|10.913934|7.024809|4.769104|4.214338|4.376778|2.757852|4.894575|2.302242|0.062723|2.001468|0.053966|1.961644|1.875414|1.874514|2.172317|0.064256|2.059313|3.889815|2.456958|1.713944|0.043919|1.661633|3.151419|2.036816|1.421848|1.279762|1.211265|1.218513|1.339439|1.433651|1.655843|1.694048|1.525498|1.482315|1.457596|1.601632|3.222702|448.794386|
|17.828748|8.939920|5.658813|4.951022|5.648600|8.908438|9.521636|6.846261|15.048963|4.440375|0.111478|3.729140|0.100038|3.676641|3.204786|3.053782|3.664456|0.108134|3.051003|5.439427|3.486364|2.523337|0.063538|2.349714|4.375228|2.810156|1.892196|1.654293|1.522137|1.548192|1.738363|1.943478|2.179958|2.102248|1.808702|1.745763|1.790966|2.074113|5.336152|31.576208|0.500000|
|8.939873|17.744306|8.943440|5.657199|4.973431|5.649488|5.646686|3.738956|7.206619|2.886409|0.076183|2.526075|0.068594|2.514706|2.309923|2.233175|2.588453|0.076661|2.315243|4.236602|2.732968|1.955526|0.049946|1.873138|3.519131|2.287448|1.580032|1.405865|1.319074|1.342294|1.491644|1.620622|1.782873|1.769609|1.564410|1.514980|1.524427|1.711762|3.876292|53.700578|0.216039|0.500000|
|4.944699|5.653931|8.919388|17.747481|8.930919|5.629834|5.738861|3.277296|5.361385|2.780933|0.077392|2.289878|0.060484|2.177609|2.126010|2.216840|2.692300|0.080009|2.658353|5.281773|3.069568|2.055489|0.051867|1.970443|3.783657|2.358092|1.622105|1.448522|1.353499|1.338913|1.472679|1.597192|2.074937|2.171604|1.925124|1.869061|1.807917|2.005891|3.758044|53.609744|0.107531|0.124360|0.500000|
|5.642287|4.970295|5.672298|8.963175|17.704186|8.895542|10.030973|4.833429|7.082045|4.086584|0.115512|3.073452|0.078875|2.809203|2.761487|3.014115|3.983918|0.118396|4.011906|8.501259|4.288165|2.751884|0.067676|2.552722|4.922666|2.945619|1.966490|1.725574|1.576157|1.543282|1.708895|1.903889|2.797557|2.903880|2.451193|2.368921|2.312526|2.678606|5.041305|31.615532|0.124056|0.107853|0.216232|0.500000|
|5.735789|4.286955|4.090115|4.928780|7.661258|9.324711|25.951648|9.497520|10.867778|7.868073|0.217848|4.800863|0.116933|4.081997|3.929413|4.513692|7.000425|0.196755|6.347080|12.958008|5.966776|3.794240|0.090451|3.293997|6.209403|3.661463|2.344745|2.015623|1.793676|1.756278|1.962053|2.263590|3.528991|3.399739|2.724531|2.622555|2.683505|3.319483|7.533496|23.997234|0.142973|0.098012|0.116661|0.235605|0.500000|
|3.343098|2.730765|2.373199|2.377264|2.748452|3.363170|5.504618|5.549574|11.405755|5.850574|0.126562|8.252606|0.197382|17.792488|8.823282|5.774322|5.097957|0.136709|3.673243|5.589864|4.648682|4.013513|0.103153|3.628163|6.160840|4.449908|2.845873|2.407760|2.122823|2.209540|2.534613|3.068702|2.715575|2.405189|2.034362|1.927901|2.078330|2.479945|10.342530|15.888211|0.107037|0.072656|0.058942|0.073374|0.101537|0.500000|
|2.769105|2.346590|2.143641|2.220006|2.567047|2.946761|4.801828|4.222230|7.281659|4.903419|0.109393|5.717788|0.124767|8.818205|17.771492|8.207918|5.945978|0.172249|4.362181|6.188797|6.058257|6.064263|0.143611|6.433421|10.670678|7.602267|4.654152|3.517980|2.968746|3.098709|3.796037|5.219419|3.417350|3.023105|2.480692|2.240953|2.389433|2.863197|10.335758|14.565348|0.082225|0.061407|0.056437|0.071320|0.095791|0.198683|0.500000|
|1.937516|1.715276|1.638376|1.735210|1.966143|2.107305|3.335138|2.677748|4.426666|3.233469|0.083267|3.560940|0.086262|3.795401|4.932296|5.419047|3.986855|0.104362|3.926138|5.665569|6.911686|7.525787|0.241528|9.436810|10.870567|26.060081|9.006633|7.352298|4.679635|4.145434|4.389113|6.359754|4.585199|3.769836|3.241635|2.849819|3.156407|3.641773|8.013887|11.503647|0.055239|0.044889|0.045738|0.056863|0.070999|0.090386|0.143416|0.500000|
|1.882931|1.701651|1.652533|1.756879|1.958604|2.044806|3.120061|2.387225|3.955321|2.677974|0.068458|2.707406|0.065949|2.958762|3.721861|3.811181|3.351860|0.097487|3.349213|5.113733|5.387315|4.685220|0.119727|7.401513|13.528499|12.680630|17.601289|8.889731|6.822647|5.688069|6.833011|8.902782|3.776683|3.747577|3.266328|2.670674|2.681257|2.928782|5.452847|11.736325|0.052715|0.044496|0.046853|0.056796|0.066503|0.074049|0.117459|0.182195|0.500000|
|1.593202|1.450726|1.412914|1.497648|1.655879|1.720003|2.616019|2.010943|3.353720|2.287616|0.060483|2.377620|0.059793|2.493888|2.983202|3.163447|2.721790|0.074754|2.823558|4.406482|4.683360|3.986264|0.115733|5.062220|7.838592|9.710345|8.849061|17.540671|8.798677|5.480740|4.837173|5.498471|3.580196|3.376389|3.223441|2.734973|2.838351|2.942580|4.923018|10.152862|0.044717|0.038171|0.040212|0.048120|0.055894|0.062752|0.088522|0.191365|0.215582|0.500000|
|1.594025|1.445893|1.390829|1.456611|1.608215|1.697528|2.586058|2.032826|3.450768|2.311869|0.060378|2.498066|0.063169|2.699265|3.235327|3.253222|2.686868|0.073348|2.659064|4.106272|4.302428|3.875560|0.115679|4.750538|7.126077|9.710677|8.855730|17.469927|8.852433|6.777624|5.663817|6.796723|3.096634|2.815201|2.623038|2.320629|2.469947|2.630143|5.147477|9.991073|0.045331|0.038320|0.038796|0.046134|0.054373|0.068540|0.097971|0.218047|0.174179|0.302493|0.500000|
|1.500731|1.386466|1.354654|1.423122|1.547489|1.597148|2.369789|1.800592|3.050026|1.967381|0.051474|2.014322|0.050957|2.170147|2.547244|2.552472|2.299664|0.065673|2.316404|3.709320|3.592882|2.953256|0.081013|3.757213|6.598128|6.274847|6.786116|8.859298|17.505631|8.851289|6.786281|5.660915|2.660894|2.676524|2.562214|2.181803|2.172842|2.241310|3.960443|9.859744|0.042034|0.036741|0.038363|0.044530|0.049987|0.056274|0.078148|0.115326|0.200910|0.214865|0.173826|0.500000|
|1.389955|1.284209|1.249053|1.304899|1.416176|1.469670|2.183894|1.676935|2.863006|1.843380|0.048591|1.928493|0.049454|2.066196|2.386476|2.383959|2.106479|0.058905|2.114100|3.388271|3.289110|2.734087|0.078012|3.289923|5.488737|5.649348|5.496832|8.840692|17.544297|8.805526|5.490585|4.839809|2.445552|2.376622|2.311002|2.034282|2.076247|2.124041|3.815153|9.120602|0.039178|0.034199|0.035122|0.040595|0.045861|0.053834|0.072154|0.112982|0.140005|0.211943|0.215331|0.303616|0.500000|
|1.424007|1.322453|1.278751|1.320876|1.421921|1.484236|2.178132|1.676400|2.907486|1.796999|0.046608|1.878661|0.048093|2.079695|2.389255|2.268651|2.033999|0.058324|1.971795|3.169750|2.956065|2.465089|0.067958|2.991705|5.246723|4.858715|4.831084|5.485882|8.823321|17.540725|8.813809|5.486784|2.112327|2.080009|1.967959|1.739926|1.758588|1.837330|3.591911|9.380182|0.040340|0.035471|0.035410|0.040258|0.045079|0.055435|0.074706|0.093396|0.127329|0.123107|0.139273|0.215062|0.211493|0.500000|
|1.482805|1.363347|1.307158|1.348489|1.463556|1.545574|2.297376|1.798804|3.129048|1.959759|0.050648|2.103359|0.053842|2.351885|2.728023|2.558110|2.211530|0.062385|2.118370|3.352461|3.218080|2.780023|0.078466|3.347253|5.582775|5.750341|5.646007|6.765903|8.850282|17.496410|8.849534|6.776243|2.267143|2.157776|2.018666|1.804328|1.866629|1.975556|4.077593|9.515174|0.042359|0.036564|0.035921|0.041373|0.047431|0.062371|0.085722|0.115436|0.131520|0.139010|0.199312|0.173750|0.214667|0.303386|0.500000|
|1.709954|1.573971|1.519674|1.578991|1.716350|1.797721|2.653888|2.035420|3.498019|2.173955|0.055280|2.229330|0.055655|2.523739|3.009847|2.813092|2.548328|0.075558|2.428989|3.848463|3.615837|3.048342|0.079941|3.994692|7.517676|6.242443|6.786152|5.661193|6.786799|8.849768|17.503326|8.853657|2.504723|2.509158|2.277523|1.959452|1.957605|2.098679|4.235832|11.001040|0.048283|0.041874|0.042105|0.048653|0.054992|0.066573|0.098165|0.109347|0.201392|0.126814|0.131178|0.199666|0.139296|0.214779|0.173715|0.500000|
|1.684511|1.547525|1.474890|1.512313|1.639224|1.742721|2.571061|2.011816|3.529425|2.138490|0.054036|2.260357|0.056962|2.628948|3.088795|2.750889|2.435195|0.071343|2.255473|3.562235|3.315980|2.856941|0.076426|3.552073|6.366487|5.606427|5.492124|4.835028|5.491104|8.808844|17.544655|8.833728|2.253957|2.190465|1.988028|1.758039|1.790628|1.934393|4.234762|10.694471|0.048248|0.041563|0.040038|0.045912|0.052487|0.070870|0.102602|0.104154|0.140181|0.106572|0.126788|0.139328|0.123116|0.211345|0.214622|0.303695|0.500000|
|1.850554|1.661326|1.570230|1.624160|1.799333|1.943342|2.967157|2.389314|4.141374|2.668289|0.066784|2.947650|0.072850|3.490323|4.388250|3.851906|3.108275|0.087913|2.833553|4.297590|4.343914|4.100446|0.112748|5.261752|8.323731|9.607905|8.867621|6.803895|5.670172|6.777026|8.830202|17.489658|2.859975|2.623767|2.321600|2.059696|2.168421|2.409374|5.800988|11.177180|0.053435|0.044223|0.042657|0.050744|0.060975|0.090155|0.150025|0.184674|0.174530|0.139779|0.200788|0.131230|0.126974|0.139157|0.199376|0.173556|0.214369|0.500000|
|2.087974|1.866348|1.766737|1.836888|2.046829|2.209902|3.372833|2.681664|4.597264|2.941114|0.072099|3.103315|0.074717|3.741345|4.894679|4.221060|3.572944|0.106936|3.190993|4.812200|4.766806|4.404654|0.110942|6.224490|11.352923|9.530722|8.865341|5.506150|4.843648|5.486608|8.805164|17.559184|3.052298|2.901192|2.487729|2.156442|2.217029|2.494902|5.943900|12.464153|0.059870|0.049310|0.048094|0.057747|0.069353|0.096052|0.180272|0.156426|0.216730|0.123719|0.139750|0.126917|0.106702|0.123118|0.139150|0.214970|0.211707|0.302265|0.500000|
|2.025824|1.797227|1.767034|1.942076|2.240646|2.307466|3.700280|2.789153|4.349261|3.450552|0.096549|3.336071|0.081838|3.089822|3.639745|4.836895|4.405630|0.109872|5.742783|8.593858|12.721308|7.616450|0.217453|6.528378|9.590571|7.677889|4.230971|3.846189|3.006591|2.604430|2.716237|3.286725|17.524893|8.944806|6.949116|5.774137|6.930196|8.936226|7.576382|12.308138|0.055869|0.046042|0.052055|0.067839|0.083978|0.073287|0.095463|0.154963|0.118250|0.121113|0.101111|0.083013|0.077126|0.064051|0.069621|0.074762|0.066945|0.087265|0.090272|0.500000|
|2.185965|1.959960|1.968927|2.211421|2.553733|2.538174|3.973799|2.827488|4.357587|3.271745|0.089245|2.933475|0.071271|2.820915|3.315638|4.102039|4.338441|0.121098|5.711493|9.405308|9.580095|5.421960|0.128322|5.866400|11.508100|6.315209|3.994411|3.423199|2.882820|2.538140|2.747853|3.201629|8.855361|17.560523|8.784309|5.479082|4.833665|5.490837|6.024207|13.678868|0.058843|0.049623|0.060052|0.079182|0.092042|0.068518|0.090515|0.112905|0.125940|0.104316|0.084903|0.084336|0.072261|0.063804|0.065413|0.079812|0.067687|0.080327|0.091907|0.216349|0.500000|
|2.359455|2.109267|2.149047|2.476862|2.914367|2.821845|4.453492|3.047818|4.576306|3.525141|0.101125|3.000593|0.073920|2.742115|3.071331|3.882629|4.484713|0.120553|6.652400|13.317323|9.426874|4.687864|0.113468|4.354779|8.188445|4.784404|3.018179|2.665099|2.298899|2.081895|2.238615|2.571310|8.874912|17.582467|8.840159|6.781218|5.664972|6.789684|6.043164|14.765625|0.062469|0.052701|0.067787|0.093948|0.107879|0.066747|0.080684|0.090335|0.090547|0.079641|0.068718|0.066108|0.058892|0.053036|0.054719|0.064181|0.056688|0.066583|0.074488|0.174999|0.303089|0.500000|
|1.746003|1.595054|1.607070|1.778309|1.995586|1.975200|3.018203|2.179327|3.454912|2.501602|0.070579|2.354888|0.059606|2.233992|2.529199|3.028215|3.008811|0.080451|3.745180|6.460442|6.264996|3.895566|0.106192|3.954543|6.826187|5.018480|3.297234|3.199351|2.726643|2.314110|2.351253|2.633484|6.799351|8.828102|17.483645|8.850885|6.788904|5.654727|4.872355|11.451793|0.047332|0.040969|0.048878|0.061021|0.068343|0.055331|0.068778|0.097621|0.098766|0.104035|0.081046|0.079216|0.071722|0.058911|0.060502|0.067065|0.058053|0.068228|0.071783|0.205298|0.213904|0.173501|0.500000|
|1.822117|1.679525|1.721717|1.936686|2.165985|2.085868|3.136724|2.193479|3.451034|2.450036|0.069530|2.227124|0.056486|2.105711|2.344441|2.770051|2.920380|0.079986|3.674097|6.786474|5.590795|3.352891|0.087700|3.392572|6.243083|4.145744|2.793854|2.632361|2.334055|2.045777|2.119552|2.334383|5.504293|8.842320|17.541102|8.810928|5.490972|4.831916|4.449944|12.286917|0.048629|0.042815|0.054003|0.067484|0.071979|0.052644|0.063682|0.079252|0.085227|0.081842|0.066792|0.068694|0.061083|0.052899|0.053249|0.061441|0.053139|0.060104|0.065249|0.141742|0.211435|0.214570|0.303671|0.500000|
|1.639380|1.512865|1.540664|1.713457|1.904651|1.854853|2.795427|1.989796|3.160478|2.251123|0.065867|2.098955|0.054645|1.933091|2.097315|2.487767|2.548287|0.067010|3.164319|5.871936|4.837257|2.960839|0.082429|2.797175|4.832700|3.554347|2.350498|2.306526|2.034921|1.792586|1.813537|1.997304|4.839643|5.482981|8.811662|17.532894|8.816932|5.484311|4.242587|11.075283|0.044138|0.038855|0.047655|0.058662|0.063526|0.048481|0.055896|0.071587|0.068175|0.071898|0.060825|0.058127|0.054707|0.046405|0.047800|0.051237|0.046021|0.053098|0.054997|0.128956|0.122951|0.139264|0.214774|0.211580|0.500000|
|1.890577|1.731881|1.776109|2.013170|2.276371|2.187955|3.329965|2.318255|3.605238|2.631669|0.078485|2.362254|0.061095|2.130578|2.294827|2.782458|2.991261|0.078124|3.917123|7.778925|5.694494|3.248840|0.087424|2.968675|5.226717|3.604970|2.340506|2.214534|1.947232|1.749701|1.810446|2.018574|5.669136|6.788111|8.856332|17.506473|8.855831|6.781557|4.734826|12.584825|0.050357|0.043951|0.056085|0.071806|0.077675|0.053065|0.060258|0.071739|0.068117|0.067403|0.058453|0.055524|0.051568|0.045174|0.046655|0.051266|0.046258|0.053576|0.056727|0.133038|0.139245|0.199906|0.173781|0.214642|0.303185|0.500000|
|1.711654|1.551119|1.545621|1.696917|1.914111|1.927395|2.990308|2.209543|3.508967|2.616201|0.076741|2.533199|0.065778|2.296770|2.521646|3.100364|2.985830|0.075379|3.723497|6.419816|6.266702|3.907247|0.116962|3.465086|5.565027|4.484691|2.798164|2.772728|2.327989|2.032206|2.042941|2.323473|6.785805|5.643664|6.786959|8.852551|17.484763|8.833835|5.414836|10.981038|0.046891|0.039986|0.046239|0.058068|0.067445|0.056517|0.066121|0.094445|0.078034|0.087591|0.075042|0.064519|0.062592|0.051520|0.055063|0.056341|0.051515|0.063016|0.063111|0.204420|0.126568|0.131090|0.199879|0.139390|0.215003|0.173801|0.500000|
|1.761181|1.599729|1.605531|1.776921|2.006865|1.998369|3.088795|2.245970|3.542336|2.634386|0.079988|2.487885|0.065753|2.194371|2.336490|2.863581|2.889302|0.072383|3.645337|6.718494|5.599689|3.368320|0.097813|2.909773|4.812445|3.667344|2.318911|2.254453|1.943946|1.744224|1.774167|2.000314|5.499970|4.830289|5.490307|8.807779|17.540162|8.838545|5.170187|11.394904|0.047890|0.041062|0.048663|0.061463|0.070361|0.054365|0.060375|0.076548|0.064868|0.068877|0.061417|0.053990|0.052223|0.044679|0.047438|0.049082|0.045463|0.054507|0.055292|0.141411|0.106530|0.126844|0.139366|0.123132|0.211567|0.214657|0.303628|0.500000|
|2.278614|2.011991|2.009329|2.270951|2.678331|2.689873|4.370811|3.136992|4.710684|3.877862|0.122540|3.405650|0.086965|2.866440|3.064762|4.050073|4.422192|0.105491|6.558191|13.004365|9.476525|4.724272|0.127298|3.734871|6.247706|4.324878|2.626222|2.406718|2.047149|1.871907|1.970553|2.284283|8.881238|6.784324|5.657002|6.762757|8.829603|17.574558|7.204631|13.800278|0.061525|0.050688|0.061240|0.084165|0.104583|0.068976|0.076645|0.087990|0.073915|0.071603|0.065041|0.056894|0.053576|0.047507|0.050661|0.054674|0.050623|0.061817|0.065040|0.174959|0.139678|0.200301|0.131063|0.126600|0.139007|0.199061|0.173466|0.214495|0.500000|
|2.080062|1.834037|1.798154|1.979350|2.299820|2.381149|3.869819|2.936653|4.538212|3.744841|0.115000|3.615345|0.093111|3.042535|3.292238|4.421569|4.230961|0.098566|5.589594|9.193573|9.614610|5.491139|0.168620|4.080449|6.325014|4.935442|2.886823|2.700673|2.233090|2.023970|2.099795|2.473683|8.845466|5.486721|4.838591|5.480961|8.796230|17.529848|8.293451|12.466061|0.057468|0.046897|0.052885|0.069789|0.088522|0.072385|0.081724|0.105717|0.078494|0.080967|0.074774|0.060793|0.058830|0.050771|0.055529|0.057148|0.053684|0.068344|0.069005|0.216061|0.123567|0.139569|0.126874|0.106573|0.123057|0.139112|0.214592|0.211543|0.302876|0.500000|
2000.608459
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