Version2.0
2020-07-27T11:34:00Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
05-Jun-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c2ccccc2OCCOc3ccccc3 C14663860
RHF
6-31G(d)
(6D,7F)
CC(C)COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c2ccccc2OCCOc3ccccc3
C01[X(C26H31N3O6S1)]
195
C1
606
CC(COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OCCOc1ccccc1)C
CC(COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OCCOc1ccccc1)C
CC(C)COC(=O)C[C@@H]1N(CCNC1=O)C(=S)NC(=O)c2ccccc2OCCOc3ccccc3
InChIKey=BDOSXVYLBIATJE-NRFANRHFSA-N
InChI=1S/C26H31N3O6S/c1-18(2)17-35-23(30)16-21-25(32)27-12-13-29(21)26(36)28-24(31)20-10-6-7-11-22(20)34-15-14-33-19-8-4-3-5-9-19/h3-11,18,21H,12-17H2,1-2H3,(H,27,32)(H,28,31,36)/t21-/m0/s1
InChI=1/C26H31N3O6S/c1-18(2)17-35-23(30)16-21-25(32)27-12-13-29(21)26(36)28-24(31)20-10-6-7-11-22(20)34-15-14-33-19-8-4-3-5-9-19/h3-11,18,21H,12-17H2,1-2H3,(H,27,32)(H,28,31,36)/t21-/m0/s1/f/h27-28H
CC(C)COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c2ccccc2OCCOc3ccccc3
C01[X(C26H31N3O6S1)]
195
C01
606
CC(COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OCCOc1ccccc1)C
CC(COC(=O)C[C@H]1[C](=O)[NH]CC[N]1[C](S)NC(=O)[C]1[CH][CH][CH][CH][C]1OCCO[C]1[CH][CH][CH][CH][CH]1)C
CC(C)COC(=O)C[C@@H]1N(CCNC1=O)[C](S)NC(=O)[C]2[CH][CH][CH][CH][C]2OCCO[C]3[CH][CH][CH][CH][CH]3
InChIKey=IMUCUYLOJDJPNV-NRFANRHFSA-N
InChI=1S/C26H32N3O6S/c1-18(2)17-35-23(30)16-21-25(32)27-12-13-29(21)26(36)28-24(31)20-10-6-7-11-22(20)34-15-14-33-19-8-4-3-5-9-19/h3-11,18,21H,12-17H2,1-2H3,(H,27,32)(H2,28,31,36)/t21-/m0/s1
InChI=1/C26H32N3O6S/c1-18(2)17-35-23(30)16-21-25(32)27-12-13-29(21)26(36)28-24(31)20-10-6-7-11-22(20)34-15-14-33-19-8-4-3-5-9-19/h3-11,18,21H,12-17H2,1-2H3,(H,27,32)(H2,28,31,36)/t21-/m0/s1/f/h27-28,36H
4407.4936767341
-2012.7025813
1-A
16673.3730
136
470
606
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11.18569
5.1177 -6.2310 -1.6317
8.2267
|XX|YY|ZZ|XY|XZ|YZ|
-213.2595 -206.7022 -224.8133 28.6734 -0.9514 1.9332
|XX|YY|ZZ|XY|XZ|YZ|
1.6655 8.2228 -9.8883 28.6734 -0.9514 1.9332
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
19.0174 -30.3368 -119.5455 76.5337 -60.6988 40.0334 -10.5890 -46.8294 44.7675 -40.8266
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-9124.8921 -7475.8562 -5276.5877 453.3269 -152.0482 317.3842 234.1105 -13.8490 -239.5410 -2843.0948 -2446.2785 -2138.8821 -25.5494 108.3291 52.2410
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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|
14.9260 23.1672 24.4097 28.3051 32.4151 37.5002 41.0463 47.3092 53.6365 58.5241 71.5532 73.2193 84.7828 89.7148 98.0360 101.1088 114.2972 133.0411 165.1964 172.2288 182.7853 189.2330 210.2707 211.8432 218.8333 239.6851 244.2939 270.4967 272.4587 281.3348 285.4486 303.2117 317.5120 318.9048 373.9329 387.0076 402.0312 415.7631 446.9361 461.9542 463.4717 464.9682 467.4307 474.4241 492.0639 516.6318 534.8122 562.9353 572.5576 573.0648 595.7148 609.1101 636.0570 643.8352 667.5358 672.3973 675.3749 688.7271 714.9206 721.9069 754.9317 761.8503 771.4437 791.5897 802.3480 803.7737 851.7708 852.8909 871.0195 880.6299 887.2055 893.4585 919.5516 935.0862 953.9945 972.0242 989.5586 998.2226 1007.3736 1015.5955 1016.4709 1022.1039 1038.9106 1048.7069 1058.9587 1061.1427 1084.1422 1085.2287 1090.1283 1095.9177 1107.0803 1115.4897 1116.4550 1117.7599 1128.9996 1148.2120 1176.2935 1187.0398 1188.3876 1203.5743 1208.1187 1211.4631 1218.9814 1223.6263 1232.3683 1245.7900 1252.3144 1254.8520 1298.3530 1299.5409 1301.8840 1309.0634 1330.6933 1334.9067 1335.3233 1351.4988 1368.6108 1381.2052 1385.2603 1391.6577 1402.1253 1409.7191 1420.0428 1433.8599 1437.0324 1450.5587 1463.2153 1464.7940 1477.0950 1481.5460 1482.0343 1511.1088 1545.8890 1551.5109 1553.2092 1559.0827 1561.2152 1574.6563 1576.5829 1591.3104 1604.3459 1609.9298 1621.6854 1625.2530 1634.3793 1638.4907 1641.4465 1649.2705 1653.7881 1655.9543 1658.2596 1660.0206 1666.2373 1672.2372 1678.5270 1678.5412 1759.8075 1781.8333 1788.0192 1807.3293 1809.9317 1950.6809 1980.4549 2015.8882 3197.2208 3203.0199 3205.7676 3207.6935 3224.4418 3236.8164 3251.6297 3255.2321 3256.4374 3261.7938 3262.7722 3270.0132 3274.2422 3286.3313 3288.1731 3292.0302 3301.7258 3315.6051 3346.3237 3358.0965 3365.3822 3368.5472 3383.4060 3385.9379 3386.9836 3403.0250 3403.1563 3406.6284 3413.3676 3762.1379 3852.5327
4.8291 5.0650 6.2830 5.5219 5.4126 4.9361 3.0533 4.2920 4.8337 7.8072 5.1248 4.0851 5.1636 8.1656 9.1830 6.4285 5.9862 4.6133 5.0804 4.4233 4.4719 3.6042 2.5358 3.7501 5.8310 1.1746 4.7208 3.7496 1.7498 2.9904 2.1056 3.6782 3.7778 4.0384 6.2520 5.8154 2.9208 4.6913 2.8320 2.1599 3.0176 3.9626 3.2329 4.8588 4.0651 5.5437 3.3133 4.1736 3.9291 3.0071 3.3492 3.2344 1.4162 6.6215 2.9092 4.9696 6.2768 4.3094 4.1716 2.2485 4.7049 2.4369 2.1845 3.6759 4.2260 4.0606 1.6223 1.5765 2.8413 3.7435 2.9042 4.0449 4.5309 1.2576 3.1081 1.5894 2.7999 1.5077 1.5698 1.2272 2.2566 2.6747 2.2671 1.4697 2.5268 3.0109 3.2773 5.4805 1.4265 1.3518 2.5300 1.3707 3.2898 1.3641 2.1049 2.5598 3.3390 1.7455 2.8724 2.2614 2.3904 2.6598 2.3975 2.5324 2.4938 1.9965 1.9699 2.1167 1.1907 1.9272 2.8389 1.6669 1.6991 1.5950 1.5977 1.5911 2.0298 1.6709 1.1460 1.4742 2.4887 1.2211 3.2890 1.8765 1.2870 1.7204 2.3631 1.6126 1.5702 1.3428 2.3698 1.3337 1.4870 1.3039 1.4599 1.3237 1.5240 1.4226 1.7478 1.4475 1.5192 1.2991 2.2926 2.1832 1.0541 1.0502 1.2640 1.0556 1.3860 1.5852 1.0857 1.1798 1.0913 1.8152 1.7224 1.2874 1.4878 5.4833 5.5728 5.2982 5.4808 8.0992 11.6749 9.8667 1.0384 1.0448 1.0802 1.0627 1.0602 1.0619 1.0668 1.0633 1.1011 1.0724 1.0998 1.1084 1.1013 1.1011 1.1041 1.1022 1.1009 1.1081 1.0860 1.0872 1.0885 1.0915 1.0952 1.0930 1.0964 1.0945 1.0935 1.0961 1.0935 1.0789 1.0774
0.0006 0.0016 0.0022 0.0026 0.0034 0.0041 0.0030 0.0057 0.0082 0.0158 0.0155 0.0129 0.0219 0.0387 0.0520 0.0387 0.0461 0.0481 0.0817 0.0773 0.0880 0.0760 0.0661 0.0992 0.1645 0.0398 0.1660 0.1616 0.0765 0.1395 0.1011 0.1992 0.2244 0.2420 0.5151 0.5132 0.2781 0.4778 0.3333 0.2716 0.3819 0.5048 0.4162 0.6443 0.5799 0.8718 0.5584 0.7792 0.7589 0.5818 0.7003 0.7070 0.3376 1.6172 0.7638 1.3238 1.6869 1.2044 1.2562 0.6904 1.5799 0.8333 0.7660 1.3571 1.6029 1.5456 0.6935 0.6757 1.2701 1.7105 1.3469 1.9024 2.2573 0.6479 1.6666 0.8848 1.6154 0.8852 0.9386 0.7458 1.3737 1.6463 1.4417 0.9524 1.6695 1.9975 2.2696 3.8029 0.9988 0.9566 1.8270 1.0049 2.4160 1.0041 1.5808 1.9884 2.7221 1.4491 2.3901 1.9301 2.0556 2.2999 2.0990 2.2340 2.2315 1.8257 1.8202 1.9638 1.1826 1.9176 2.8350 1.6830 1.7727 1.6747 1.6785 1.7123 2.2401 1.8781 1.2957 1.6822 2.8827 1.4297 3.9077 2.2730 1.5659 2.1328 2.9810 2.0386 2.0185 1.7365 3.0667 1.7944 2.0936 1.8493 2.0751 1.8958 2.1885 2.0783 2.5596 2.1597 2.3039 1.9838 3.5523 3.3978 1.6590 1.6612 2.0066 1.6917 2.2334 2.5611 1.7590 1.9155 1.7851 2.9907 2.8591 2.1372 2.7147 10.2571 10.4970 10.1965 10.5784 18.1578 26.9795 23.6240 6.2542 6.3155 6.5408 6.4427 6.4943 6.5550 6.6459 6.6386 6.8794 6.7223 6.8981 6.9830 6.9563 7.0068 7.0334 7.0376 7.0710 7.1770 7.1652 7.2238 7.2638 7.2975 7.3869 7.3827 7.4101 7.4676 7.4616 7.4950 7.5062 8.9968 9.4219
0.3487 0.4144 0.4405 0.7655 0.3142 0.3976 0.5383 1.9568 3.2120 2.8608 2.2186 0.0162 0.9394 3.2393 2.8733 2.4993 0.2323 2.8670 0.4874 2.4313 0.3602 2.5442 8.6364 2.8057 3.0106 0.4072 2.3780 1.2641 4.2685 2.2940 1.0569 8.8895 10.9061 4.3088 0.2925 0.8235 15.3125 7.9484 2.0907 6.6851 0.2318 1.2991 4.0867 1.0745 0.9186 20.4470 3.6280 3.3374 27.1831 4.4518 17.2842 15.1552 82.8529 3.8515 33.6074 12.2451 0.6826 10.4713 47.8739 46.3766 10.0601 27.7341 12.8501 43.4720 3.4954 28.3783 90.1373 69.2648 23.9462 12.7855 0.7783 16.1616 29.7057 1.5552 16.8166 2.7388 40.5930 2.1103 4.8554 0.2181 21.6227 10.2306 6.0916 1.6225 62.9792 13.7850 45.1992 1.9912 12.1711 0.5229 119.4605 4.5449 66.3863 1.7170 5.4145 16.4816 10.9683 7.1977 40.0093 23.5988 5.7269 32.4608 27.6741 46.5440 22.8253 46.6756 20.8199 0.5652 10.7467 8.7172 21.9482 5.7801 179.1220 43.6038 23.2605 138.5796 136.0019 82.3627 17.1394 80.1757 345.7104 60.3508 353.4839 331.6950 67.7036 214.5288 137.6016 58.4918 105.1459 5.6736 207.9227 2.7438 20.0793 42.8845 106.5287 3.4347 71.9457 102.1526 89.7172 28.7070 19.3505 46.7252 82.3747 3.2973 0.0576 1.2200 13.7980 4.7603 123.6300 54.0373 16.8539 17.4276 8.8439 41.3871 75.8120 13.5179 533.9809 56.1297 26.5750 199.9721 59.5783 504.1181 384.2280 280.1060 29.4578 15.2078 19.0337 11.2765 63.2880 44.8184 1.7881 11.7031 16.1952 17.5325 63.0041 33.4147 61.1977 42.7064 31.4999 31.5621 9.7017 36.7427 2.8818 2.3251 7.2586 17.2222 0.5804 24.7688 35.0396 5.4791 16.9560 6.7313 6.7236 317.0338 58.7111
1.4084 0.7735 0.8515 1.6723 1.5342 2.3523 0.4468 6.7843 3.6604 3.4094 0.5752 0.4856 0.5029 1.2081 1.0421 1.7809 0.2407 2.9888 0.8448 0.1485 1.0925 0.5829 0.2934 0.4885 2.7187 0.1159 2.8368 3.4578 0.5013 2.2874 1.1842 0.6874 1.7252 0.9637 0.5508 3.3313 0.6259 2.0623 0.8916 0.6867 0.0867 2.2584 1.3989 1.0977 0.6711 1.4967 1.1534 2.0586 0.6838 1.0236 0.7430 1.5075 2.2360 5.3194 3.1162 2.7791 4.9034 1.6152 5.2176 6.9528 3.8854 3.9969 0.8253 3.2098 1.2176 0.6283 1.2658 0.8239 0.6420 9.6042 13.1367 6.8176 3.4811 1.8972 5.7340 2.0690 5.5021 5.3523 2.7261 0.5844 1.2053 3.9247 8.0034 6.0356 4.3385 7.5620 3.9235 22.6474 1.2706 0.4184 0.9980 0.2277 2.6097 0.2336 8.6989 19.6267 4.9165 1.8844 7.3408 8.3026 2.4594 5.5027 5.7878 2.9213 5.5688 5.5929 0.9829 8.4114 4.8216 2.0110 2.4307 4.6960 4.9444 0.9931 1.3698 1.6565 11.5909 1.9162 2.7244 10.3556 5.5288 13.3904 19.6599 2.5007 12.1940 4.7444 2.4668 11.3495 0.2204 1.0721 2.8094 5.0860 8.4840 1.9745 3.8054 1.4758 7.0694 6.7437 8.8812 3.2064 2.1408 7.5193 0.4128 2.0229 15.9028 16.9865 6.9049 25.8870 5.3612 5.7782 1.3530 6.8164 4.0761 7.0754 3.7295 8.8671 7.7372 11.4477 10.3955 28.5316 43.6583 6.6047 4.9063 25.6589 5.2157 204.0626 69.8243 40.9758 135.7312 117.2105 30.5978 77.8023 26.3909 99.5720 44.0932 58.8626 123.6780 54.1495 40.5892 7.9953 48.1199 33.2731 22.9045 45.3202 73.5365 96.6922 21.9192 131.4538 143.8997 130.8666 17.9765 219.8415 81.8414 56.1932 129.1544
0.7462 0.7500 0.6564 0.7435 0.7488 0.7144 0.7346 0.7496 0.7496 0.7491 0.7452 0.7306 0.6580 0.7128 0.7399 0.6749 0.3905 0.7372 0.2945 0.5903 0.7424 0.5461 0.2336 0.1849 0.2319 0.7493 0.6495 0.7077 0.3854 0.7095 0.2525 0.2456 0.7066 0.4399 0.2171 0.0865 0.3178 0.5879 0.5809 0.6537 0.5506 0.1928 0.1018 0.2656 0.3315 0.7458 0.2485 0.7450 0.6226 0.2387 0.5024 0.2486 0.6143 0.7380 0.7078 0.2169 0.7487 0.6938 0.4760 0.3774 0.2581 0.4408 0.4052 0.5654 0.5806 0.5732 0.2527 0.3409 0.7272 0.1106 0.0604 0.1784 0.4038 0.7500 0.5677 0.6521 0.0946 0.3311 0.7498 0.6492 0.6569 0.6039 0.4446 0.6723 0.7329 0.1865 0.2014 0.1212 0.7362 0.6079 0.7242 0.7190 0.7331 0.6690 0.1008 0.1370 0.1556 0.4305 0.4711 0.3099 0.4026 0.7177 0.2790 0.3359 0.7302 0.6027 0.3815 0.4910 0.6883 0.3370 0.6670 0.7121 0.4654 0.7499 0.5138 0.4680 0.5219 0.7019 0.6803 0.6756 0.4779 0.7465 0.0691 0.3083 0.5840 0.6332 0.6794 0.5656 0.1586 0.2717 0.7499 0.7461 0.5082 0.6906 0.7499 0.7422 0.7491 0.7222 0.7480 0.7136 0.2573 0.7168 0.4782 0.4866 0.7340 0.7195 0.7116 0.7487 0.6764 0.7487 0.4256 0.5362 0.5858 0.5746 0.7291 0.7106 0.7077 0.2631 0.7438 0.5801 0.7450 0.5347 0.2937 0.1041 0.1990 0.0357 0.7252 0.5798 0.0608 0.1754 0.4502 0.0359 0.6885 0.1032 0.5494 0.7363 0.6098 0.7302 0.6122 0.6351 0.6989 0.5721 0.1597 0.6490 0.6535 0.7460 0.3383 0.4440 0.2169 0.1793 0.7380 0.1216 0.1463 0.1917 0.2903
0.8546 0.8571 0.7926 0.8529 0.8564 0.8334 0.8470 0.8569 0.8569 0.8565 0.8540 0.8444 0.7937 0.8323 0.8505 0.8059 0.5617 0.8488 0.4550 0.7424 0.8522 0.7064 0.3787 0.3122 0.3765 0.8567 0.7875 0.8288 0.5564 0.8301 0.4031 0.3944 0.8281 0.6110 0.3568 0.1592 0.4823 0.7405 0.7349 0.7906 0.7102 0.3232 0.1847 0.4197 0.4980 0.8544 0.3981 0.8539 0.7674 0.3854 0.6688 0.3982 0.7611 0.8492 0.8289 0.3565 0.8563 0.8192 0.6450 0.5480 0.4103 0.6119 0.5767 0.7224 0.7347 0.7287 0.4035 0.5085 0.8420 0.1991 0.1138 0.3027 0.5753 0.8571 0.7243 0.7894 0.1728 0.4975 0.8570 0.7873 0.7929 0.7531 0.6155 0.8040 0.8459 0.3143 0.3353 0.2162 0.8481 0.7561 0.8401 0.8365 0.8460 0.8016 0.1831 0.2410 0.2693 0.6019 0.6404 0.4731 0.5741 0.8357 0.4363 0.5029 0.8441 0.7521 0.5523 0.6586 0.8154 0.5041 0.8003 0.8319 0.6352 0.8571 0.6788 0.6376 0.6859 0.8249 0.8098 0.8064 0.6467 0.8549 0.1293 0.4713 0.7374 0.7754 0.8091 0.7226 0.2737 0.4274 0.8570 0.8546 0.6739 0.8170 0.8571 0.8520 0.8566 0.8387 0.8558 0.8329 0.4093 0.8351 0.6470 0.6546 0.8466 0.8369 0.8315 0.8563 0.8070 0.8563 0.5971 0.6981 0.7388 0.7298 0.8433 0.8308 0.8288 0.4166 0.8531 0.7342 0.8539 0.6968 0.4540 0.1886 0.3319 0.0690 0.8407 0.7340 0.1147 0.2985 0.6209 0.0693 0.8156 0.1871 0.7092 0.8481 0.7576 0.8441 0.7594 0.7768 0.8228 0.7278 0.2754 0.7872 0.7904 0.8545 0.5055 0.6150 0.3565 0.3041 0.8492 0.2169 0.2552 0.3217 0.4500
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67
6 6 6 6 8 6 8 6 6 1 6 8 7 6 6 7 6 16 7 6 8 6 6 6 6 6 6 8 6 6 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
17074.8862 19286.9117 23003.7555
0.99995 -0.00849 0.00424 0.00861 0.99957 -0.02797 -0.00400 0.02800 0.99960
1
0.00507 0.00449 0.00377
0.10570 0.09357 0.07845
21.48 33.33 35.12 40.72 46.64 53.95 59.06 68.07 77.17 84.20 102.95 105.35 121.98 129.08 141.05 145.47 164.45 191.42 237.68 247.80 262.99 272.26 302.53 304.80 314.85 344.85 351.48 389.18 392.01 404.78 410.70 436.25 456.83 458.83 538.01 556.82 578.43 598.19 643.04 664.65 666.83 668.99 672.53 682.59 707.97 743.32 769.48 809.94 823.78 824.51 857.10 876.37 915.14 926.34 960.44 967.43 971.71 990.92 1028.61 1038.66 1086.18 1096.13 1109.94 1138.92 1154.40 1156.45 1225.51 1227.12 1253.20 1267.03 1276.49 1285.49 1323.03 1345.38 1372.59 1398.53 1423.75 1436.22 1449.39 1461.22 1462.47 1470.58 1494.76 1508.86 1523.61 1526.75 1559.84 1561.40 1568.45 1576.78 1592.84 1604.94 1606.33 1608.21 1624.38 1652.02 1692.42 1707.89 1709.82 1731.67 1738.21 1743.03 1753.84 1760.53 1773.10 1792.41 1801.80 1805.45 1868.04 1869.75 1873.12 1883.45 1914.57 1920.63 1921.23 1944.51 1969.13 1987.25 1993.08 2002.29 2017.35 2028.27 2043.12 2063.00 2067.57 2087.03 2105.24 2107.51 2125.21 2131.61 2132.32 2174.15 2224.19 2232.28 2234.72 2243.17 2246.24 2265.58 2268.35 2289.54 2308.30 2316.33 2333.24 2338.38 2351.51 2357.42 2361.68 2372.93 2379.43 2382.55 2385.87 2388.40 2397.34 2405.98 2415.03 2415.05 2531.97 2563.66 2572.56 2600.34 2604.09 2806.59 2849.43 2900.41 4600.09 4608.43 4612.38 4615.16 4639.25 4657.06 4678.37 4683.55 4685.29 4692.99 4694.40 4704.82 4710.90 4728.30 4730.95 4736.50 4750.45 4770.42 4814.61 4831.55 4842.03 4846.59 4867.97 4871.61 4873.11 4896.19 4896.38 4901.38 4911.07 5412.88 5542.94
0.591418
0.624188
0.625132
0.522185
-2012.111163
-2012.078394
-2012.077450
-2012.180396
3.452826D-04
MUNgauss
RevisionA2.0
retrievium
27-Jul-2020
DUDE CC(C)COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c2ccccc2OCCOc3ccccc3 C14663860
RHF
6-31G(d)
(6D,10F)
C1
513.193358
|X|Y|Z|
61.429994 76.954781 83.531981
73.365118
25
|36.858105|
|12.435914|36.858105|
|7.537838|12.449743|36.858105|
|7.654055|12.516011|7.518576|36.858105|
|5.092229|7.945400|6.534886|13.322506|73.516695|
|3.948618|5.253649|4.546301|8.093068|25.741979|36.858105|
|3.774936|4.608111|3.882947|7.170245|15.326013|15.965918|73.516695|
|3.142413|4.055667|3.822383|5.178517|14.516625|12.632483|14.089938|36.858105|
|2.583721|3.123333|2.959461|3.878776|9.136539|7.440435|11.793541|12.406570|36.858105|
|2.574655|3.045433|2.790733|3.837063|8.580803|7.096077|12.994208|8.904968|17.691350|0.500000|
|2.243364|2.670813|2.574092|3.115793|7.053747|4.974217|7.898046|7.657606|12.403602|0.254525|36.858105|
|2.224853|2.637499|2.498752|3.017774|6.726256|4.562449|7.269723|6.509598|8.072134|0.207850|15.844275|73.516695|
|1.998776|2.343010|2.320745|2.667559|5.845586|3.913592|6.340875|5.481513|7.695735|0.167637|14.187574|15.136508|53.358707|
|1.936162|2.249955|2.271735|2.565372|5.519361|3.655241|6.035052|4.802313|6.460279|0.141752|7.620795|9.414469|17.833197|36.858105|
|2.201961|2.597467|2.644265|3.044528|6.695556|4.555659|7.412192|5.986230|7.836368|0.159205|6.799772|8.491768|10.734929|12.566351|36.858105|
|2.405132|2.841349|2.776581|3.496878|7.768513|5.871662|10.080894|7.555876|12.998498|0.254045|7.654724|9.443672|9.458427|7.847625|13.073247|53.358707|
|2.265285|2.588057|2.495467|3.190979|6.615390|4.854259|9.362204|5.282201|7.663629|0.206298|5.402145|7.459509|6.941899|5.839281|7.781567|19.073921|36.858105|
|1.947857|2.171700|2.140552|2.572948|5.126528|3.469158|6.541370|3.709386|4.755553|0.126923|4.002286|5.787096|5.703291|5.254085|6.291534|9.700991|11.400875|388.023441|
|2.424873|2.734306|2.542185|3.473964|6.968228|5.276584|11.574792|5.120931|6.867884|0.225369|4.752616|7.092544|5.660973|4.298340|5.230589|11.385336|13.932813|50.625695|53.358707|
|2.212245|2.410484|2.226393|2.983773|5.669644|4.003552|8.780228|3.785048|4.681149|0.153540|3.684722|5.811877|4.539180|3.429527|3.886001|7.181980|7.694468|42.786976|18.573064|36.858105|
|1.948334|2.106915|1.967669|2.530462|4.810339|3.294216|6.842968|3.250685|4.064638|0.130409|3.446178|5.487978|4.392774|3.335119|3.577975|6.214485|6.424569|42.185785|11.396848|16.052205|73.516695|
|2.376153|2.519724|2.277998|3.146760|5.658934|3.861970|8.857730|3.394743|3.822474|0.123375|3.052964|4.994404|3.730028|2.777312|3.156723|5.531569|5.162742|30.611239|10.619859|12.694833|14.404270|36.858105|
|2.191426|2.275721|2.041598|2.758994|4.879680|3.220011|7.105260|2.878728|3.193118|0.103416|2.686607|4.534982|3.294903|2.406159|2.632753|4.430756|3.908862|24.339376|7.214720|7.718144|11.876166|13.737328|36.858105|
|2.218099|2.238042|1.991005|2.670275|4.555669|2.894903|6.283158|2.541178|2.702095|0.085277|2.310766|3.957316|2.848781|2.077053|2.270099|3.705004|3.133363|19.966228|5.428190|5.065357|8.047019|7.888478|13.764923|36.858105|
|2.448226|2.422806|2.146911|2.905424|4.792614|2.979530|6.491483|2.539391|2.615720|0.080643|2.209175|3.761680|2.730580|2.009804|2.238850|3.619360|3.016046|19.259580|5.119497|4.460315|6.829400|6.870953|7.996129|13.780008|36.858105|
|2.711303|2.718658|2.423573|3.360407|5.506054|3.451272|7.704901|2.861442|2.917403|0.088672|2.390955|3.996730|2.953965|2.205379|2.528331|4.134755|3.480103|21.908567|5.968377|4.998334|7.199159|7.900824|6.889518|7.906034|13.742230|36.858105|
|2.663638|2.788070|2.517018|3.543723|6.111739|4.048686|9.401165|3.374285|3.568738|0.109733|2.816993|4.598724|3.462431|2.612682|3.061556|5.227557|4.649503|28.095204|8.642031|7.460861|9.541643|13.604170|7.925108|6.830411|7.935850|13.730126|36.858105|
|2.790182|2.996620|2.781272|3.867279|6.823327|4.550072|10.295332|3.769421|3.933852|0.115217|3.011348|4.785060|3.741715|2.903287|3.570848|6.116246|5.465912|32.669175|9.439885|6.729032|8.706608|8.146938|5.281668|4.610153|5.214115|7.916686|14.165550|73.516695|
|2.885806|3.028447|2.887232|3.785698|6.404512|3.958607|8.277488|3.293321|3.274417|0.092308|2.601017|4.171473|3.296846|2.584421|3.171700|5.051884|4.209899|27.207515|6.430488|4.540024|6.519803|5.245528|3.984609|3.779972|4.498123|6.664817|7.951557|24.164599|36.858105|
|2.723877|2.944338|2.957806|3.578789|6.362483|3.881846|7.525413|3.395871|3.366770|0.090555|2.690017|4.226538|3.497614|2.838012|3.611835|5.471671|4.431942|30.008229|6.063429|4.010135|5.980222|4.117971|3.220071|2.985580|3.344544|4.397731|5.249158|14.421114|12.607807|36.858105|
|3.128181|3.548568|3.657929|4.428418|8.157625|4.891849|8.956747|4.183154|3.904472|0.101214|3.034742|4.724795|3.891825|3.137365|4.170747|6.276933|4.643051|29.014052|6.163585|3.781123|5.608719|3.765411|2.982981|2.751954|3.029871|3.860770|4.580206|11.834324|8.056127|13.571769|73.516695|
|2.854114|3.295560|3.602338|3.871342|7.499133|4.360326|7.404261|4.081834|3.784658|0.094043|3.053479|4.701485|4.045081|3.359511|4.566478|6.197073|4.307710|28.172070|5.297259|3.234434|4.990034|3.091933|2.531583|2.331783|2.504888|3.042161|3.526576|8.298628|5.222671|7.990342|25.055259|36.858105|
|3.134188|3.802553|4.436140|4.328404|8.816628|4.776064|7.464128|4.583846|3.913056|0.094565|3.211682|4.990522|4.211782|3.399908|4.565412|5.983397|3.846676|24.162886|4.761456|2.881086|4.487227|2.752945|2.309532|2.141390|2.280512|2.701070|3.062543|6.796083|4.076986|5.254292|14.567330|13.672367|36.858105|
|2.718829|3.249683|3.893708|3.477360|7.089591|3.816263|5.942218|3.943720|3.451013|0.082713|3.020064|4.721598|4.110683|3.361928|4.321040|5.213557|3.314799|21.735977|4.015903|2.479800|3.972136|2.340241|2.008714|1.867460|1.963096|2.266463|2.532630|5.404743|3.194021|3.982831|9.407939|7.926139|13.808224|36.858105|
|2.293013|2.640091|3.050339|2.819057|5.594572|3.120800|5.052089|3.266838|3.049974|0.074036|2.743348|4.274780|3.869282|3.285430|4.106784|4.769376|3.141658|21.930597|3.731025|2.351522|3.837188|2.197899|1.896396|1.760282|1.840465|2.110526|2.356650|5.002041|2.971650|3.780989|8.188026|6.834419|7.918496|13.705621|36.858105|
|2.179929|2.456489|2.741378|2.685854|5.219732|3.001465|5.041174|3.075490|2.991955|0.073862|2.645601|4.093021|3.742099|3.251322|4.113261|4.881487|3.380306|24.792121|3.975157|2.532903|4.137757|2.360112|2.014213|1.862093|1.953234|2.262872|2.550880|5.522674|3.341115|4.505466|9.234494|7.943243|6.902505|7.983845|13.799305|36.858105|
|2.374783|2.667023|2.906526|3.021019|5.795677|3.402088|5.871089|3.346315|3.275119|0.081892|2.768705|4.260168|3.814057|3.282826|4.317597|5.493064|3.952766|28.642971|4.697336|2.968643|4.735671|2.788702|2.320149|2.135296|2.267411|2.698343|3.099307|7.048233|4.408104|6.706381|13.970735|13.741429|7.927174|6.870655|7.891841|13.700933|36.858105|
|17.563422|8.793237|6.900303|5.536384|7.444770|3.328968|5.597582|2.780243|2.313412|0.063661|2.055803|3.648817|2.520157|1.792359|2.012090|2.938772|2.029212|12.592559|2.918105|1.968873|3.124632|2.093418|1.951179|1.977181|2.160891|2.356849|2.313792|4.293870|2.503969|2.402990|4.851127|2.556506|2.825911|2.529242|2.153746|2.030411|2.172236|0.500000|
|17.544114|8.738993|5.473483|6.979665|8.407746|3.856403|6.797134|3.048918|2.552352|0.072140|2.219533|3.954532|2.670073|1.884103|2.121479|3.199608|2.239744|13.636212|3.324663|2.259254|3.535833|2.464017|2.308726|2.366962|2.614547|2.843063|2.744734|4.964532|2.830337|2.598870|5.179979|2.620126|2.808284|2.442626|2.094798|2.016102|2.205669|0.301893|0.500000|
|17.526847|8.758910|6.808810|6.891523|8.271442|3.746835|6.538653|2.977645|2.497728|0.069021|2.149865|3.737347|2.636137|1.905801|2.187674|3.247212|2.279576|14.097155|3.320797|2.241471|3.497617|2.434616|2.228564|2.272907|2.559641|2.885762|2.796351|5.268567|3.172383|2.976078|6.034415|3.044300|3.277385|2.798911|2.373370|2.284132|2.520622|0.301957|0.301190|0.500000|
|8.901091|17.521594|8.907151|9.001368|13.060372|5.026220|7.677965|4.078588|3.115219|0.084717|2.733442|4.917898|3.230063|2.231283|2.522744|3.742615|2.477963|14.745291|3.555353|2.306550|3.620770|2.383256|2.182922|2.137707|2.270706|2.493079|2.567199|4.816187|2.672681|2.600594|5.473026|2.911441|3.353489|2.965391|2.440863|2.257779|2.412139|0.212881|0.212837|0.173291|0.500000|
|6.808774|8.771867|17.523221|6.799995|10.207388|4.276011|6.731456|3.569957|2.851269|0.074676|2.451396|4.161687|3.050534|2.241031|2.645093|3.767020|2.527871|15.629653|3.493707|2.258488|3.536826|2.327092|2.067149|2.023252|2.211114|2.536160|2.624005|5.253716|3.177251|3.307245|7.376800|4.075228|5.003547|4.247527|3.308589|3.001153|3.229087|0.169107|0.139161|0.201212|0.173424|0.500000|
|5.479337|8.763788|17.582289|6.808025|12.973095|4.981740|7.148399|4.410099|3.286406|0.083801|2.871812|4.922315|3.522482|2.524479|2.960260|4.156950|2.665039|16.120067|3.618642|2.284449|3.598037|2.285085|2.033050|1.951949|2.075429|2.341499|2.486140|4.934634|2.830703|2.972030|6.673927|3.845432|5.020667|4.512677|3.399793|2.963764|3.087614|0.141069|0.122423|0.139193|0.213569|0.301013|0.500000|
|6.910406|8.801125|17.552342|5.484239|8.696981|3.666209|5.707571|3.221425|2.573112|0.067801|2.302737|4.022321|2.858740|2.050527|2.335349|3.290717|2.190835|13.603377|3.027293|1.978771|3.149747|2.024829|1.842357|1.810161|1.943949|2.159363|2.215153|4.283890|2.505425|2.560913|5.445441|3.058364|3.680616|3.401182|2.750344|2.465150|2.560945|0.207873|0.141018|0.169501|0.212885|0.301639|0.301863|0.500000|
|6.837403|8.779402|6.822888|17.593028|16.543691|7.090421|12.324539|4.693764|3.711264|0.101526|2.941947|4.947148|3.504738|2.546420|3.082914|4.817482|3.317325|19.268941|4.918885|3.119537|4.651588|3.346279|2.870418|2.791543|3.119798|3.754450|3.952074|7.988900|4.619693|4.325552|9.789973|4.527420|4.887803|3.731448|3.025783|2.940387|3.412443|0.139797|0.169026|0.201833|0.174308|0.201755|0.168462|0.139681|0.500000|
|7.042289|8.812109|5.480518|17.632864|16.529182|7.433348|13.504650|4.801739|3.783270|0.108926|3.055659|5.364371|3.516421|2.450956|2.847479|4.552491|3.130079|17.853253|4.817783|3.112303|4.671610|3.373098|3.014068|2.951542|3.207937|3.639899|3.761236|6.926039|3.683996|3.324558|6.927347|3.353785|3.585079|2.955654|2.478083|2.401620|2.702229|0.142922|0.212063|0.172196|0.214628|0.139600|0.139597|0.122988|0.301757|0.500000|
|3.102106|4.010321|3.708340|4.834091|12.982911|9.105429|11.260806|17.576355|8.900905|0.208086|7.543811|13.552008|7.093463|4.259667|4.786312|7.603954|4.230835|22.379700|5.725310|3.305264|5.182874|3.019462|2.655345|2.376271|2.354774|2.587587|2.963328|5.670645|2.827726|2.866072|6.081776|3.359152|3.791820|3.410463|2.866560|2.669834|2.836972|0.077361|0.084531|0.079615|0.118293|0.093054|0.118914|0.088924|0.116030|0.128444|0.500000|
|3.089753|4.035583|4.084433|4.886864|13.501309|9.008773|10.798638|17.598463|8.719175|0.173739|6.552726|9.691952|7.293078|4.998492|6.568952|9.529660|4.832108|25.686250|5.985471|3.338754|5.189105|3.012192|2.562039|2.292465|2.319426|2.628948|3.061929|6.236942|3.196178|3.447791|7.817501|4.593504|5.565608|4.895476|3.880476|3.511073|3.726832|0.076956|0.081035|0.082086|0.110959|0.106725|0.137429|0.095167|0.126619|0.119122|0.304386|0.500000|
|1.850329|2.146881|2.128255|2.395615|5.145035|3.338592|5.456045|4.456494|5.676767|0.134875|9.656698|14.060189|26.004067|8.964535|5.711258|6.956129|4.096134|25.284346|4.750957|2.926168|5.135911|2.449358|2.211819|1.931520|1.843844|1.968938|2.269725|4.292830|2.152166|2.265942|4.425846|2.587387|2.701192|2.681195|2.552151|2.457278|2.470286|0.048047|0.050600|0.049634|0.060952|0.056849|0.065584|0.054212|0.063912|0.064872|0.124177|0.121499|0.500000|
|1.804725|2.061020|2.062025|2.351984|4.922366|3.261043|5.597178|4.036260|5.483924|0.131236|6.154561|8.165716|12.351384|17.596352|8.887007|9.397327|6.051302|43.187059|5.974048|3.623046|6.506966|2.856728|2.486118|2.122510|2.030039|2.211519|2.632631|5.136939|2.547217|2.770846|5.256447|3.102293|3.029524|2.962153|2.959891|3.028467|3.099696|0.046426|0.049131|0.049621|0.056580|0.056901|0.062607|0.051969|0.065417|0.063247|0.100517|0.112539|0.204561|0.500000|
|1.833258|2.123325|2.182614|2.365565|5.034962|3.204230|5.233258|4.105651|4.941069|0.112000|5.830134|7.969936|12.507664|17.571662|8.885995|7.710582|4.495958|30.736042|4.751403|2.889561|5.023863|2.416042|2.122611|1.864158|1.817689|1.987199|2.310145|4.558569|2.345032|2.603513|5.120160|3.170261|3.269206|3.384461|3.392013|3.284233|3.175112|0.047600|0.049242|0.050147|0.058604|0.059851|0.067693|0.055296|0.065234|0.062275|0.104215|0.123805|0.220212|0.300944|0.500000|
|2.098345|2.432577|2.505223|2.826573|5.982954|3.942838|6.635248|4.704018|5.681783|0.127767|4.951384|6.715294|7.724565|8.851581|17.731862|12.444107|7.382776|52.288837|6.676509|3.796978|6.280591|3.104444|2.574115|2.230412|2.217570|2.524828|3.058698|6.478081|3.311146|3.935026|7.868730|5.026625|4.699881|4.496930|4.558491|4.860116|5.116918|0.053402|0.055960|0.058711|0.064760|0.070995|0.076873|0.061757|0.081443|0.073246|0.107140|0.143436|0.125679|0.217123|0.208154|0.500000|
|2.359671|2.847599|2.969695|3.297934|7.501067|4.917789|7.500954|6.787102|7.320535|0.145413|6.445811|8.421854|9.532336|8.886220|17.590959|12.546508|5.843577|33.885965|6.053021|3.383925|5.471261|2.881676|2.431157|2.139125|2.138263|2.419362|2.868929|5.963497|3.071745|3.528014|7.609162|4.903492|5.372980|5.251946|4.720453|4.402602|4.463558|0.060043|0.062314|0.064752|0.076903|0.081930|0.094988|0.072358|0.091850|0.083513|0.148889|0.241013|0.147749|0.174346|0.218216|0.302814|0.500000|
|2.774888|3.176116|2.888036|4.229924|8.557207|6.953941|17.429139|6.042205|7.335892|0.245273|4.735895|7.232256|5.399388|3.972123|4.951939|10.647348|9.489212|38.958907|25.884061|9.360637|10.929579|7.581835|5.184910|4.077719|3.984199|4.785034|6.936014|13.817588|5.179192|4.718365|8.977235|4.167760|3.821886|3.126399|2.817316|2.950505|3.514381|0.067013|0.077826|0.077328|0.083560|0.080718|0.083599|0.069057|0.122379|0.120780|0.133641|0.138181|0.092727|0.107746|0.091484|0.126175|0.124430|0.500000|
|2.007531|2.097754|1.894895|2.503224|4.511814|2.979079|6.380187|2.759058|3.136131|0.102598|2.716297|4.624054|3.347061|2.420835|2.579649|4.307585|3.788960|23.946995|6.783290|7.288443|13.103524|8.998239|17.742632|8.903536|5.665743|4.962982|5.656505|7.605863|3.338956|2.832835|4.736863|2.322439|2.142276|1.892580|1.798016|1.900975|2.156325|0.050157|0.058638|0.056159|0.056619|0.052880|0.052827|0.047824|0.071150|0.075537|0.071649|0.068082|0.062982|0.070370|0.059172|0.069624|0.065595|0.129725|0.500000|
|2.046346|2.047500|1.825228|2.389720|4.080065|2.554249|5.394704|2.281260|2.418752|0.075955|2.120793|3.679352|2.628593|1.903217|2.044968|3.279377|2.724817|17.644821|4.563324|4.135110|6.939210|5.625043|8.907081|17.734814|8.901019|5.628999|4.931206|6.505136|3.126726|2.557841|4.237761|2.061837|1.915762|1.693689|1.603091|1.686189|1.906500|0.051234|0.060956|0.057869|0.054877|0.051233|0.049669|0.046569|0.068468|0.073381|0.060196|0.057427|0.050055|0.054134|0.047790|0.055702|0.053722|0.094315|0.213959|0.500000|
|2.398867|2.316941|2.053169|2.708940|4.393452|2.658793|5.631454|2.277990|2.309213|0.070263|1.984160|3.408096|2.466818|1.812087|2.003435|3.172876|2.587888|16.779655|4.239776|3.563121|5.632566|4.950643|5.667620|8.924209|17.712735|8.957886|5.655221|7.481779|3.901867|2.983700|4.840306|2.284316|2.100538|1.825086|1.714139|1.810396|2.080187|0.059280|0.071693|0.070036|0.060354|0.058810|0.054604|0.052174|0.080530|0.083054|0.059373|0.058391|0.046632|0.050669|0.045991|0.055208|0.053662|0.091596|0.124245|0.214317|0.500000|
|2.888259|2.830287|2.537557|3.454021|5.481769|3.314436|7.174592|2.724276|2.701596|0.080151|2.229704|3.730390|2.774592|2.082789|2.402549|3.838272|3.146011|20.120275|5.141209|4.061811|6.010507|5.622411|4.964108|5.644688|8.939872|17.760442|8.893859|12.631766|7.377067|4.660370|7.178249|3.140545|2.778037|2.317117|2.151895|2.309145|2.767878|0.069472|0.083488|0.087688|0.070806|0.075041|0.067086|0.062824|0.110493|0.102218|0.068517|0.070820|0.051497|0.057533|0.052718|0.067126|0.064819|0.115428|0.107754|0.124161|0.217152|0.500000|
|3.371624|3.465581|3.245648|4.389379|6.979868|4.134223|8.621402|3.295975|3.137596|0.088520|2.505341|4.081224|3.136312|2.411315|2.931131|4.630450|3.674424|23.121266|5.637890|3.925317|5.704763|4.619429|3.693192|3.646041|4.481486|6.584984|6.831239|16.477775|17.574812|8.896428|13.401801|4.950655|4.105040|3.182800|2.882046|3.137158|4.014691|0.079649|0.091576|0.105891|0.082842|0.100820|0.086109|0.077469|0.157019|0.118260|0.079562|0.088812|0.057201|0.065139|0.061253|0.083209|0.080874|0.131219|0.086146|0.084762|0.111496|0.225792|0.500000|
|2.571222|2.632274|2.519653|3.167734|5.333841|3.250148|6.679706|2.791487|2.820177|0.080086|2.311693|3.742630|2.968114|2.329675|2.778555|4.323957|3.645355|24.920788|5.516070|4.158941|6.219395|4.918884|3.920084|3.838389|4.668988|6.795823|7.210123|16.552736|17.550017|8.937962|10.291682|4.254124|3.397189|2.781365|2.658573|3.015233|3.863351|0.062982|0.070650|0.078563|0.065341|0.076651|0.068283|0.061999|0.104063|0.086969|0.068054|0.075391|0.054472|0.064683|0.059230|0.081278|0.074173|0.117954|0.091147|0.088720|0.114504|0.217766|0.299552|0.500000|
|2.602405|2.750577|2.820116|3.209446|5.585279|3.278592|6.199313|2.912870|2.853186|0.076602|2.358319|3.753734|3.103089|2.513066|3.108325|4.521937|3.576919|25.181260|4.843446|3.305537|5.105526|3.431009|2.808573|2.674740|3.019349|3.850307|4.269709|10.323731|8.920034|17.531172|16.549008|7.039942|4.816904|3.818483|3.732338|4.528882|6.590786|0.064641|0.068422|0.080117|0.067323|0.089074|0.077784|0.068912|0.107171|0.082534|0.069929|0.083240|0.056625|0.068256|0.065342|0.094470|0.085545|0.103381|0.069331|0.064773|0.076931|0.117258|0.207411|0.222553|0.500000|
|2.407973|2.618203|2.629386|3.146829|5.785642|3.633778|7.023465|3.334777|3.472674|0.093089|2.793027|4.323736|3.702122|3.086602|3.950892|5.941649|5.089752|37.311823|6.622253|4.399544|6.660484|4.261129|3.289955|2.962986|3.210076|4.097508|5.103692|13.629152|8.969371|17.603175|16.470989|7.104357|4.753618|3.797398|3.762144|4.654529|6.932892|0.059713|0.064402|0.071652|0.065671|0.079811|0.074602|0.064013|0.101247|0.082406|0.078014|0.093836|0.066318|0.085369|0.078058|0.124400|0.103122|0.134521|0.081627|0.070693|0.078726|0.114825|0.175285|0.209521|0.299272|0.500000|
|3.760135|4.828059|5.754334|5.638984|11.800769|5.869869|8.715169|5.239934|4.128631|0.100650|3.321768|5.254421|4.196370|3.245803|4.259926|5.913327|3.751749|22.546555|4.842017|2.914850|4.483887|2.836208|2.388291|2.228298|2.385286|2.826839|3.175768|6.937935|4.096402|4.872291|13.485954|8.950146|17.744451|8.893985|5.628241|4.969589|5.657007|0.092179|0.091803|0.108241|0.114767|0.180822|0.186081|0.124290|0.178177|0.122043|0.120043|0.176451|0.074874|0.080046|0.085502|0.115521|0.139656|0.111976|0.061227|0.055306|0.061102|0.080959|0.119782|0.093462|0.122016|0.118985|0.500000|
|2.774348|3.372070|4.198469|3.463207|7.141304|3.700352|5.625302|3.894080|3.300673|0.079115|2.973988|4.739747|4.025033|3.187517|3.920478|4.746409|2.975806|19.271617|3.661080|2.276201|3.669383|2.157849|1.879478|1.756870|1.838895|2.094347|2.311458|4.808279|2.803168|3.330964|7.611819|5.645373|8.964231|17.707459|8.895376|5.662685|4.950081|0.072782|0.068635|0.077931|0.086880|0.123212|0.141305|0.103593|0.099802|0.081273|0.096727|0.136579|0.073940|0.077204|0.090425|0.108643|0.134961|0.079564|0.049471|0.044586|0.047780|0.059371|0.078865|0.068472|0.088961|0.088060|0.214906|0.500000|
|2.095811|2.392024|2.766320|2.499187|4.935778|2.737153|4.432991|2.908787|2.736580|0.066801|2.546007|4.015166|3.646640|3.075862|3.647967|4.185927|2.762076|19.530246|3.297109|2.107310|3.486862|1.968915|1.723665|1.605996|1.668872|1.886973|2.085456|4.327405|2.546600|3.126421|6.499613|4.932600|5.635816|8.877812|17.725863|8.911932|5.622751|0.055424|0.053353|0.059791|0.062335|0.081977|0.085610|0.070917|0.073202|0.061677|0.072707|0.095145|0.068044|0.077165|0.090815|0.110769|0.115712|0.068625|0.045754|0.040959|0.043428|0.053305|0.068906|0.064383|0.086512|0.087112|0.123751|0.213861|0.500000|
|1.946005|2.158193|2.380020|2.336866|4.491268|2.595475|4.418196|2.675437|2.662504|0.066566|2.410504|3.755682|3.462612|3.027583|3.657270|4.323184|3.065114|23.482433|3.609739|2.352692|3.913791|2.187315|1.888649|1.749759|1.825251|2.090215|2.337737|4.961862|2.986899|3.908477|7.452596|5.659474|4.967115|5.660960|8.932967|17.714181|8.950185|0.050745|0.050403|0.056543|0.055628|0.071694|0.070737|0.060417|0.070405|0.058976|0.065615|0.083176|0.064042|0.080070|0.086223|0.121241|0.105308|0.073182|0.049850|0.044290|0.047191|0.059082|0.077298|0.077022|0.111492|0.115338|0.107804|0.124227|0.214682|0.500000|
|2.203601|2.421751|2.576474|2.751517|5.172819|3.083673|5.498681|3.005546|3.036463|0.077729|2.581703|3.992404|3.567758|3.076123|3.922162|5.132959|3.918212|30.187085|4.702313|3.066660|4.935080|2.889583|2.397472|2.205162|2.345282|2.801118|3.224673|7.361329|4.693474|7.415609|12.461767|8.867553|5.628745|4.955250|5.644685|8.942495|17.770708|0.056024|0.057582|0.065248|0.061120|0.079034|0.074684|0.063718|0.086384|0.069908|0.071526|0.089972|0.064630|0.083207|0.081958|0.130808|0.107381|0.095515|0.061735|0.054559|0.059639|0.079763|0.113491|0.118562|0.212341|0.237686|0.124101|0.107550|0.124228|0.217592|0.500000|
2010.375312
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5352.847199
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4407.493994
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