Version2.1 2020-12-01T17:43:25Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 26-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1C[C@@H](C[NH+](C1)C[C@@H](C)NC(=O)c2ccccc2SCC(=O)N3CCc4c3cccc4)C C60015943 RHF 6-31G(d) (6D,7F) C[C@@H]1C[C@@H](C[NH+](C1)C[C@@H](C)NC(=O)c2ccccc2SCC(=O)N3CCc4c3cccc4)C C01[X(C27H36N3O2S1)] 201 C1 571 C[C@@H]1C[C@H](C)C[NH+](C1)C[C@H](NC(=O)c1ccccc1SCC(=O)N1CCc2c1cccc2)C C[C@@H]1C[C@H](C)C[NH+](C1)C[C@H](NC(=O)c1ccccc1SCC(=O)N1CCc2c1cccc2)C C[C@@H]1C[C@H](C)C[NH+](C1)C[C@@H](C)NC(=O)c2ccccc2SCC(=O)N3CCc4ccccc34 InChIKey=RPMRLKVEUNAAHV-QHAWAJNXSA-O InChI=1S/C27H35N3O2S/c1-19-14-20(2)16-29(15-19)17-21(3)28-27(32)23-9-5-7-11-25(23)33-18-26(31)30-13-12-22-8-4-6-10-24(22)30/h4-11,19-21H,12-18H2,1-3H3,(H,28,32)/p+1/t19-,20+,21-/m1/s1 InChI=1/C27H35N3O2S/c1-19-14-20(2)16-29(15-19)17-21(3)28-27(32)23-9-5-7-11-25(23)33-18-26(31)30-13-12-22-8-4-6-10-24(22)30/h4-11,19-21H,12-18H2,1-3H3,(H,28,32)/p+1/t19-,20+,21-/m1/s1/fC27H36N3O2S/h28-29H/q+1 C[C@@H]1C[C@@H](C[NH+](C1)C[C@@H](C)NC(=O)c2ccccc2SCC(=O)N3CCc4c3cccc4)C C01[X(C27H36N3O2S1)] 201 C01 571 C[C@@H]1C[C@H](C)C[NH+](C1)C[C@H](NC(=O)c1ccccc1SCC(=O)N1CCc2c1cccc2)C C[C@@H]1C[C@H](C)C[NH](C1)C[C@H](NC(=O)[C]1[CH][CH][CH][CH][C]1SC[C]([N]1CC[C]2[C]1[CH][CH][CH][CH]2)=O)C C[C@@H]1C[C@H](C)C[NH](C1)C[C@@H](C)NC(=O)[C]2[CH][CH][CH][CH][C]2SCC(=O)N3CC[C]4[CH][CH][CH][CH][C]34 InChIKey=QEPREYPBPSGBCI-QHAWAJNXSA-N InChI=1S/C27H36N3O2S/c1-19-14-20(2)16-29(15-19)17-21(3)28-27(32)23-9-5-7-11-25(23)33-18-26(31)30-13-12-22-8-4-6-10-24(22)30/h4-11,19-21,29H,12-18H2,1-3H3,(H,28,32)/t19-,20+,21-/m1/s1 InChI=1/C27H36N3O2S/c1-19-14-20(2)16-29(15-19)17-21(3)28-27(32)23-9-5-7-11-25(23)33-18-26(31)30-13-12-22-8-4-6-10-24(22)30/h4-11,19-21,29H,12-18H2,1-3H3,(H,28,32)/t19-,20+,21-/m1/s1/f/h28H 3696.9180234762 -1753.8722818 1-A 18270.5715 125 446 571 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.04562 -20.64877 -20.63164 -15.79167 -15.70908 -15.69758 -11.47450 -11.46045 -11.40559 -11.40137 -11.39472 -11.38412 -11.37162 -11.36920 -11.36482 -11.35630 -11.35077 -11.34296 -11.34172 -11.34140 -11.34081 -11.33890 -11.33563 -11.33331 -11.32421 -11.32024 -11.31838 -11.31574 -11.31414 -11.31342 -11.31223 -11.30972 -11.30666 -9.05476 -6.73761 -6.73632 -6.73425 -1.51785 -1.50006 -1.44218 -1.37056 -1.36376 -1.27194 -1.23232 -1.22577 -1.18456 -1.18247 -1.18022 -1.15614 -1.13344 -1.11489 -1.09935 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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.02132 0.03517 0.04716 0.05733 0.07543 0.09093 0.10360 0.10796 0.11243 0.11984 0.12959 0.13371 0.14566 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931.1639 938.6171 948.7134 960.1778 973.1521 981.8655 984.0952 1001.3098 1012.4504 1022.0544 1034.0257 1040.9167 1044.1618 1059.0317 1066.1049 1075.3098 1089.5818 1093.6443 1106.5377 1117.4328 1120.2092 1127.0813 1128.3786 1133.9833 1138.4074 1158.1088 1159.6218 1162.0318 1185.6675 1197.7731 1208.9713 1210.1199 1225.8627 1234.6764 1240.9832 1247.9066 1264.8076 1267.5462 1290.2470 1291.0462 1293.4642 1309.4825 1311.0643 1316.1276 1316.4726 1328.1285 1328.5653 1353.2867 1381.6949 1393.4705 1397.6791 1417.3782 1429.0085 1432.2450 1435.2711 1440.8433 1458.0234 1468.9499 1480.9364 1481.4139 1493.3894 1518.1601 1519.1042 1531.4687 1541.5838 1556.0192 1565.8184 1570.6598 1571.6918 1572.9501 1580.7983 1583.1259 1605.0302 1610.7518 1618.9917 1630.1450 1631.9896 1635.4990 1638.1298 1638.4057 1641.8195 1642.6309 1643.1401 1643.6453 1644.4942 1645.5834 1647.3996 1663.1452 1664.4523 1666.8128 1668.6039 1699.8109 1764.1304 1793.0218 1794.7923 1812.8102 1871.8234 1898.3666 3185.9070 3194.5117 3207.1676 3208.1356 3210.6692 3214.7768 3219.4216 3243.0921 3250.0813 3255.8326 3258.4691 3258.8081 3270.5720 3271.3376 3273.6787 3275.2136 3281.6264 3287.4946 3288.7313 3292.0564 3305.0744 3338.9738 3339.2338 3342.0146 3348.7377 3355.5559 3369.0223 3371.6464 3377.8189 3380.9789 3393.1926 3396.0838 3403.3252 3421.4483 3597.0310 3875.6854 4.6161 3.9325 3.8974 5.5523 4.9558 4.6325 5.5948 4.8289 4.8067 6.4849 3.6382 3.7085 4.1375 3.5087 2.6946 3.3779 2.1964 2.6270 4.1963 4.1531 3.4856 3.2913 1.8964 1.3012 1.1360 2.1607 1.8174 2.7722 3.6327 3.0303 3.4673 5.5819 4.5884 6.1942 6.3993 3.2325 3.2827 2.6860 2.9298 3.2433 2.8883 2.3032 2.7748 2.1481 1.9156 3.0873 3.5566 2.0841 3.7882 3.7360 3.1709 3.3227 3.4992 4.5618 6.3025 5.1537 6.4922 2.8579 5.2070 4.0614 1.3209 4.1864 1.7957 2.3630 4.8577 2.5961 2.3665 2.5185 1.8505 1.9647 3.2011 1.8077 1.3648 1.3784 1.4191 1.9702 2.0320 1.8964 1.6031 2.7698 1.7148 1.4364 1.8430 2.7874 1.4088 2.3214 1.4631 1.3948 2.5523 2.8472 3.1021 1.3642 2.2686 2.9218 3.9644 1.8418 2.3275 2.2989 3.3419 2.4910 1.6606 2.5039 1.7837 1.4132 2.4435 1.9423 2.0838 2.1061 1.1453 2.0138 1.6340 1.5981 1.5108 1.4157 1.3612 1.5334 1.3082 1.3918 1.3372 1.6234 1.1707 1.4242 1.9941 1.2505 1.3635 1.5321 1.2931 1.3173 1.3944 1.5363 1.3208 1.4066 1.3496 1.3725 1.3278 1.2805 1.2523 1.3134 3.1403 2.0047 1.3180 1.1536 1.6047 1.0926 1.0810 1.1013 1.3747 1.6909 1.0589 1.0979 1.0681 1.0799 1.0848 1.1627 1.5810 1.3270 1.1559 1.3346 2.1771 5.5487 5.3375 6.1224 6.2878 11.0959 7.9740 1.0748 1.0812 1.0492 1.0463 1.0634 1.0401 1.0692 1.0729 1.0683 1.0705 1.0936 1.0648 1.0827 1.0864 1.0989 1.0916 1.0973 1.1032 1.1022 1.0957 1.1042 1.1016 1.1035 1.1058 1.0983 1.1023 1.0888 1.0896 1.0924 1.0910 1.0948 1.0972 1.0988 1.0932 1.0797 1.0797 0.0003 0.0004 0.0009 0.0024 0.0030 0.0042 0.0082 0.0106 0.0184 0.0324 0.0216 0.0314 0.0416 0.0430 0.0377 0.0535 0.0365 0.0484 0.0870 0.1029 0.1061 0.1099 0.0670 0.0465 0.0423 0.0859 0.0743 0.1317 0.1878 0.1870 0.2246 0.4475 0.3786 0.6093 0.6558 0.3650 0.3797 0.3138 0.3624 0.4140 0.3843 0.3231 0.3993 0.3298 0.2946 0.4859 0.6245 0.3874 0.7922 0.8229 0.7196 0.7717 0.8484 1.2453 1.9011 1.6250 2.3150 1.0689 2.0102 1.6444 0.5669 1.8229 0.7915 1.0507 2.2793 1.2638 1.1890 1.2866 0.9606 1.0419 1.7388 1.0087 0.7752 0.7865 0.8383 1.1899 1.2506 1.1947 1.0234 1.7793 1.1331 0.9619 1.2556 1.9497 0.9928 1.6747 1.0764 1.0313 1.9102 2.1359 2.3503 1.0417 1.7927 2.3149 3.1540 1.5255 1.9674 1.9797 2.8834 2.2055 1.4915 2.2719 1.6366 1.3320 2.3131 1.9050 2.0464 2.0760 1.1571 2.0395 1.6677 1.6318 1.5701 1.4723 1.4687 1.7247 1.4966 1.6019 1.5828 1.9531 1.4149 1.7286 2.4391 1.5662 1.7335 1.9797 1.6720 1.7309 1.8935 2.0888 1.8252 1.9695 1.9253 1.9826 1.9300 1.8637 1.8256 1.9338 4.6371 3.0427 2.0148 1.7815 2.5125 1.7145 1.7037 1.7412 2.1743 2.6854 1.6834 1.7465 1.7001 1.7206 1.7308 1.8592 2.5766 2.1660 1.8920 2.1894 3.7062 10.1742 10.1102 11.6198 12.1746 22.9056 16.9312 6.4274 6.5010 6.3583 6.3448 6.4585 6.3330 6.5293 6.6484 6.6487 6.6861 6.8415 6.6628 6.8237 6.8497 6.9385 6.8991 6.9621 7.0245 7.0238 6.9967 7.1066 7.2359 7.2498 7.2771 7.2565 7.3125 7.2812 7.2981 7.3437 7.3482 7.4267 7.4556 7.4986 7.5400 8.2311 9.5557 0.0772 0.2078 1.5864 1.5261 1.4962 1.9456 0.8981 5.8350 2.7365 1.1368 1.4036 2.6628 9.3656 1.7034 1.7954 0.9785 0.0356 4.8285 2.7727 2.7983 7.1361 6.0379 4.0069 3.0061 0.6717 4.4204 1.0772 0.4977 6.1496 2.4364 4.1840 7.5735 14.2010 14.5936 19.6235 2.8333 1.6528 0.9661 3.2231 3.3822 2.9271 0.9873 23.3046 15.9618 27.8388 18.5555 15.8577 4.7118 0.2396 5.0491 6.3709 3.1578 3.0213 9.8090 7.4087 36.3468 6.0075 1.4791 3.5364 7.6026 63.5365 22.5005 33.8355 10.7184 24.0300 8.8291 8.5401 0.6090 3.2006 4.1546 2.3311 7.6212 0.6160 6.5105 1.9927 3.4237 8.2638 0.3306 3.6035 3.4326 2.3107 1.1863 0.6802 19.1841 3.0047 15.8821 2.5844 0.3575 1.5381 30.1302 2.3518 0.1959 19.6576 8.5004 7.4998 4.1502 6.5453 7.4858 2.4772 7.9896 3.5049 16.0958 0.5769 5.1669 5.4961 23.8133 5.0435 14.9644 1.0147 4.3451 26.8251 20.8428 10.8338 0.6380 21.6056 139.9543 19.2325 24.8169 0.4696 58.3621 0.9017 72.7860 14.0754 5.7271 27.8331 0.8319 4.1198 4.3470 13.8838 6.7193 2.3410 1.8042 17.7678 3.9549 0.6752 0.7492 2.0437 73.2016 426.3803 13.0645 32.5678 26.7508 8.0019 8.0182 6.4421 3.8978 4.6842 29.8799 12.0502 18.2785 2.9684 4.1525 1.4705 10.6238 199.5881 51.6235 81.9186 103.3519 321.6524 2.1317 16.5351 35.9458 18.9851 741.2915 395.7616 2.4378 12.2101 14.7970 19.0744 40.7153 14.0218 27.6364 26.7538 8.9552 10.4061 11.9325 12.9844 10.0366 23.4668 62.4926 7.1498 26.9026 15.9681 37.2702 33.6958 16.3426 3.1200 16.7363 2.3465 12.8542 10.0554 2.4179 2.3623 9.7586 2.3700 8.8891 23.5928 11.7187 15.7183 318.0231 47.3842 1.5701 1.5617 1.2593 1.6687 1.3619 0.8226 5.1683 1.2148 2.0726 2.9320 0.3286 2.5746 1.3721 0.8459 0.3623 0.6323 0.0935 2.2548 2.1030 0.4565 1.9597 1.0503 0.9362 0.4605 0.1440 0.7141 0.6088 1.0178 1.6771 1.2976 2.0219 3.7556 3.1368 2.1581 1.8847 1.0976 2.2339 1.6151 8.1947 1.2917 0.7979 1.0604 3.8401 3.3834 1.1681 4.3230 1.0545 1.5933 1.5232 1.5219 2.7052 0.9707 4.5231 1.3078 7.6807 4.6270 0.5827 0.6422 8.8141 4.1238 1.0380 2.1729 11.3562 21.3171 19.9530 5.6852 0.6744 1.2891 1.9286 8.4971 3.9085 8.4364 3.1407 2.3420 2.5425 2.2854 0.9654 3.7090 3.5370 11.1855 0.5797 0.9952 3.6536 3.8421 0.6917 1.7155 4.7928 2.2188 18.0565 8.7333 26.6229 0.3982 13.7045 7.4399 0.7027 0.7740 4.4689 3.4547 13.7555 16.2989 0.9319 11.4099 3.6682 1.9761 8.2264 4.9860 3.1650 6.4400 16.1619 10.2108 6.6525 3.5450 11.7877 2.1752 9.6331 10.1181 6.9195 2.2698 1.3876 3.6272 10.8884 13.7951 43.7530 0.6405 2.9174 6.9586 10.7188 1.3899 3.3907 6.7493 19.0153 5.8668 3.4420 1.3488 2.3603 2.3429 0.3074 7.4513 15.4931 0.3366 6.3303 8.7263 9.0403 1.4032 2.8757 4.0734 6.8595 8.0569 1.9640 10.1014 2.8618 34.2886 25.1751 12.9653 17.0151 15.0431 2.9135 10.7998 0.7583 13.7011 33.4052 11.4671 55.6096 68.4583 9.9104 85.2587 5.7882 114.2067 87.2639 63.0563 89.4920 128.0149 55.6893 20.2927 60.2297 30.7976 39.8079 101.2989 80.8523 69.9805 44.0131 122.0825 57.7526 123.0196 56.8010 79.3895 42.5789 62.2560 17.5126 56.8157 147.3369 54.9666 41.3665 102.8936 87.4552 64.7926 209.3173 262.1837 99.1362 52.5664 29.4476 0.7472 0.7477 0.7381 0.7493 0.7016 0.7177 0.7186 0.7499 0.7266 0.7500 0.7322 0.7219 0.7495 0.6309 0.7496 0.6565 0.3904 0.7126 0.4603 0.1219 0.7105 0.5128 0.7365 0.4900 0.3162 0.4977 0.6150 0.6044 0.2272 0.6822 0.3768 0.7384 0.0856 0.4699 0.6482 0.4521 0.7324 0.7499 0.0509 0.7144 0.5963 0.2668 0.6027 0.0624 0.5974 0.3725 0.6496 0.0225 0.7065 0.6979 0.1185 0.7088 0.2058 0.7260 0.2072 0.4649 0.6322 0.6179 0.2853 0.5195 0.4107 0.7101 0.2115 0.1583 0.2110 0.3181 0.3074 0.1848 0.2903 0.2338 0.4532 0.0368 0.5482 0.5668 0.6975 0.4706 0.7491 0.7483 0.7240 0.3536 0.5346 0.6759 0.7452 0.5619 0.6323 0.6784 0.7408 0.1971 0.1369 0.5985 0.0840 0.2304 0.7311 0.2433 0.7308 0.7487 0.6158 0.5277 0.6586 0.4951 0.6032 0.0609 0.4619 0.0624 0.6006 0.6104 0.6384 0.1767 0.5610 0.5707 0.5800 0.7145 0.3919 0.1635 0.6379 0.2280 0.4476 0.7345 0.7167 0.1091 0.7475 0.4522 0.1993 0.7350 0.6145 0.1839 0.7255 0.5621 0.6072 0.2368 0.6770 0.7341 0.7206 0.7322 0.7044 0.7374 0.4700 0.5527 0.1859 0.6906 0.7500 0.6618 0.4686 0.7450 0.6129 0.7498 0.6538 0.7448 0.7373 0.7044 0.7237 0.7481 0.7242 0.7162 0.6518 0.3272 0.7440 0.3325 0.7422 0.4088 0.7211 0.6197 0.5529 0.3703 0.1298 0.2913 0.5489 0.0631 0.0711 0.2044 0.0097 0.1666 0.3265 0.1217 0.0511 0.5250 0.0704 0.0677 0.2885 0.7485 0.7466 0.4044 0.7157 0.6290 0.1512 0.7201 0.4574 0.4775 0.5203 0.4788 0.4172 0.5007 0.4945 0.7151 0.6991 0.6959 0.1849 0.1221 0.1644 0.2540 0.2055 0.8553 0.8557 0.8493 0.8567 0.8246 0.8357 0.8363 0.8571 0.8417 0.8571 0.8454 0.8385 0.8568 0.7737 0.8569 0.7927 0.5616 0.8322 0.6305 0.2172 0.8307 0.6779 0.8483 0.6577 0.4805 0.6646 0.7616 0.7534 0.3703 0.8111 0.5473 0.8495 0.1578 0.6393 0.7866 0.6226 0.8455 0.8571 0.0968 0.8334 0.7471 0.4212 0.7521 0.1175 0.7480 0.5428 0.7876 0.0441 0.8280 0.8221 0.2119 0.8296 0.3413 0.8413 0.3432 0.6347 0.7747 0.7638 0.4440 0.6838 0.5823 0.8305 0.3492 0.2733 0.3485 0.4827 0.4703 0.3120 0.4500 0.3790 0.6237 0.0709 0.7082 0.7235 0.8218 0.6400 0.8565 0.8560 0.8399 0.5225 0.6967 0.8066 0.8540 0.7195 0.7747 0.8084 0.8511 0.3293 0.2409 0.7488 0.1549 0.3746 0.8447 0.3914 0.8445 0.8563 0.7622 0.6909 0.7942 0.6623 0.7525 0.1147 0.6319 0.1174 0.7505 0.7581 0.7793 0.3004 0.7188 0.7267 0.7342 0.8335 0.5631 0.2811 0.7790 0.3713 0.6184 0.8469 0.8350 0.1967 0.8555 0.6228 0.3323 0.8472 0.7612 0.3107 0.8409 0.7196 0.7556 0.3829 0.8074 0.8467 0.8376 0.8454 0.8265 0.8489 0.6395 0.7119 0.3135 0.8170 0.8571 0.7965 0.6382 0.8539 0.7600 0.8570 0.7907 0.8538 0.8488 0.8266 0.8397 0.8559 0.8401 0.8347 0.7892 0.4931 0.8532 0.4991 0.8520 0.5804 0.8379 0.7652 0.7121 0.5405 0.2298 0.4512 0.7087 0.1187 0.1327 0.3394 0.0192 0.2857 0.4923 0.2171 0.0973 0.6885 0.1316 0.1268 0.4478 0.8562 0.8549 0.5759 0.8343 0.7723 0.2627 0.8373 0.6276 0.6464 0.6845 0.6476 0.5888 0.6673 0.6617 0.8339 0.8229 0.8207 0.3121 0.2176 0.2824 0.4052 0.3409 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 6 6 1 6 6 1 6 7 1 6 6 6 1 6 7 6 8 6 6 6 6 6 6 16 6 6 8 7 6 6 6 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 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 1.00783 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 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 1.00783 1.00783 11472.4011 23423.3234 29695.2826 0.99982 -0.01891 -0.00087 0.01889 0.99972 -0.01401 0.00113 0.01399 0.99990 1 0.00755 0.00370 0.00292 0.15731 0.07705 0.06078 16.13 19.70 27.95 39.09 46.41 56.51 71.84 87.98 115.98 132.44 144.50 172.57 187.86 207.47 221.73 235.94 241.63 254.44 269.83 295.06 327.02 342.59 352.23 354.34 361.91 373.79 379.01 408.57 426.24 465.68 477.11 530.72 538.46 587.87 600.06 629.83 637.52 640.68 659.28 669.73 683.74 702.06 711.03 734.41 735.11 743.64 785.42 808.15 857.16 879.68 892.93 903.32 922.98 979.35 1029.48 1052.54 1119.30 1146.35 1164.65 1192.69 1227.99 1236.90 1244.42 1249.90 1283.97 1307.81 1328.65 1339.74 1350.46 1364.99 1381.48 1400.15 1412.69 1415.89 1440.66 1456.69 1470.51 1487.73 1497.65 1502.32 1523.71 1533.89 1547.13 1567.67 1573.51 1592.06 1607.74 1611.73 1621.62 1623.49 1631.55 1637.91 1666.26 1668.44 1671.90 1705.91 1723.33 1739.44 1741.09 1763.74 1776.42 1785.50 1795.46 1819.78 1823.72 1856.38 1857.53 1861.01 1884.05 1886.33 1893.61 1894.11 1910.88 1911.51 1947.08 1987.95 2004.89 2010.95 2039.29 2056.02 2060.68 2065.03 2073.05 2097.77 2113.49 2130.74 2131.42 2148.65 2184.29 2185.65 2203.44 2218.00 2238.76 2252.86 2259.83 2261.31 2263.12 2274.42 2277.77 2309.28 2317.51 2329.37 2345.42 2348.07 2353.12 2356.90 2357.30 2362.21 2363.38 2364.11 2364.84 2366.06 2367.63 2370.24 2392.90 2394.78 2398.17 2400.75 2445.65 2538.19 2579.76 2582.31 2608.23 2693.14 2731.33 4583.81 4596.19 4614.40 4615.79 4619.44 4625.35 4632.03 4666.09 4676.14 4684.42 4688.21 4688.70 4705.62 4706.73 4710.09 4712.30 4721.53 4729.97 4731.75 4736.53 4755.26 4804.04 4804.41 4808.41 4818.09 4827.90 4847.27 4851.05 4859.93 4864.47 4882.05 4886.21 4896.63 4922.70 5175.33 5576.25 0.641775 0.671966 0.672910 0.576648 -1753.230507 -1753.200316 -1753.199372 -1753.295634 3.228643D-04 MUNgauss RevisionA2.0 retrievium 01-Dec-2020 DUDE C[C@@H]1C[C@@H](C[NH+](C1)C[C@@H](C)NC(=O)c2ccccc2SCC(=O)N3CCc4c3cccc4)C C60015943 RHF 6-31G(d) (6D,10F) C1 466.252824 |X|Y|Z| 40.764140 70.955850 107.583014 67.764681 28 6 7 16 24 3 1 |36.858105| |12.454340|36.858105| |8.914468|17.513721|0.500000| |7.494626|12.442427|0.246889|36.858105| |4.882428|7.512201|0.189813|12.444157|36.858105| |4.521571|6.835765|0.203780|8.898578|17.498830|0.500000| |4.387000|6.484740|0.159918|7.576038|12.477457|0.248984|36.858105| |4.962860|7.627632|0.194096|6.523991|7.627533|0.193762|12.687278|53.358707| |4.707315|7.204517|0.216289|5.969443|7.129759|0.213217|9.247647|25.579439|0.500000| |7.617954|12.469344|0.249105|7.591252|6.500069|0.160020|7.696000|17.322802|0.261396|36.858105| |3.812685|4.951158|0.129287|4.387744|4.969407|0.129544|7.685987|17.280921|0.259527|7.629755|36.858105| |3.451156|4.199970|0.116655|3.536641|3.800201|0.105211|4.958880|10.144721|0.203880|5.933439|12.386895|36.858105| |3.897835|4.622904|0.129482|3.645655|3.703039|0.102868|4.555580|9.537390|0.196185|6.641785|8.798046|17.618421|0.500000| |2.844151|3.254171|0.088543|2.854621|3.022699|0.082271|3.828410|6.728036|0.130015|4.321419|7.619795|12.463578|0.247745|36.858105| |3.037755|3.706737|0.109085|3.219199|3.583158|0.104823|4.424933|8.175974|0.191907|4.656076|7.652098|13.065293|0.256809|7.851265|53.358707| |3.194497|3.974191|0.124684|3.414198|3.815296|0.118169|4.392564|7.939662|0.213259|4.630424|5.959522|7.716029|0.198471|5.147087|19.299831|36.858105| |3.892758|5.055021|0.170368|4.089665|4.437993|0.141430|4.865945|9.283986|0.281287|5.686251|5.888921|6.818261|0.200497|4.490274|11.611198|15.733286|73.516695| |2.621994|3.139390|0.098265|2.830562|3.182061|0.099935|3.490186|5.624077|0.140733|3.433097|4.202651|5.005214|0.129417|3.972839|10.723332|12.667301|14.236287|36.858105| |2.369315|2.720594|0.084680|2.433578|2.636043|0.081294|2.827507|4.506104|0.107895|2.928080|3.394693|4.131035|0.112278|3.521205|7.934777|7.621770|10.439841|13.738407|36.858105| |2.052773|2.319177|0.071470|2.129643|2.309192|0.071051|2.430686|3.712773|0.086680|2.440642|2.777469|3.218365|0.086959|2.871897|5.736531|5.046819|7.534152|7.936648|13.757308|36.858105| |1.947893|2.220036|0.068057|2.094853|2.319609|0.071899|2.422584|3.576384|0.083106|2.311061|2.650171|2.937569|0.077715|2.628728|5.147508|4.458501|6.774615|6.878241|7.944660|13.755427|36.858105| |2.081785|2.431332|0.074570|2.332993|2.666484|0.083880|2.801095|4.062832|0.095608|2.536257|2.982888|3.204536|0.082725|2.798310|5.713548|5.039572|7.550277|7.937597|6.874191|7.936082|13.753789|36.858105| |2.412273|2.904735|0.089858|2.750495|3.210872|0.102369|3.468693|5.181873|0.126794|3.097239|3.798190|4.106996|0.103602|3.393649|7.887945|7.588367|10.457455|13.660873|7.896414|6.843929|7.913578|13.717777|36.858105| |2.575384|3.218825|0.097465|3.214072|4.065134|0.131757|4.485367|6.157626|0.149028|3.431483|4.355361|4.169055|0.101788|3.388153|7.268403|6.265015|9.698300|6.906033|4.697909|4.166960|4.687003|6.865301|10.651363|388.023441| |2.181329|2.630039|0.076395|2.653377|3.264245|0.097955|3.762158|5.044057|0.111646|2.884012|3.944793|3.785873|0.089547|3.370563|6.345686|4.646542|6.963397|5.082011|3.893526|3.630520|4.129744|5.630009|6.851127|74.223054|36.858105| |2.217156|2.681972|0.075494|2.783654|3.500453|0.100276|4.230440|5.314086|0.110882|2.988916|4.255488|3.762691|0.087772|3.431052|5.738713|3.965352|6.234873|3.913263|3.119188|2.869816|3.120081|3.908654|4.645341|49.008426|12.505468|36.858105| |2.515391|3.119877|0.086214|3.288294|4.301957|0.119466|5.636901|6.676075|0.134134|3.557881|5.346093|4.293559|0.098694|3.782247|6.187790|4.206565|6.827803|3.848085|3.036231|2.715944|2.864975|3.511871|4.321400|46.315365|8.004029|15.744240|73.516695| |1.945006|2.290385|0.063848|2.394769|2.919296|0.082126|3.413380|4.264909|0.087253|2.520762|3.418069|3.080271|0.073505|2.951607|4.548134|3.128825|5.006072|3.140003|2.635177|2.494593|2.721513|3.284196|3.642063|33.974564|7.728208|14.157770|15.218954|53.358707| |1.900825|2.216037|0.060570|2.364530|2.862519|0.077966|3.343912|4.030647|0.079881|2.432248|3.206013|2.798361|0.067695|2.724158|3.925812|2.687125|4.432656|2.615773|2.240014|2.113627|2.261742|2.647560|2.919122|26.468850|4.977648|7.821206|12.499240|17.582579|36.858105| |1.664518|1.904550|0.052364|2.032371|2.402858|0.066095|2.681533|3.279119|0.065772|2.045155|2.552223|2.299146|0.056885|2.256808|3.249467|2.268837|3.771042|2.264346|1.988042|1.919495|2.075673|2.394049|2.538373|22.044481|4.019279|5.287852|8.226424|10.941167|12.410923|36.858105| |1.583640|1.805713|0.050277|1.890434|2.212681|0.062027|2.456875|3.104869|0.063409|1.940086|2.437943|2.271975|0.056157|2.245310|3.299739|2.309733|3.769937|2.373826|2.102404|2.063687|2.265096|2.612701|2.701084|22.717880|4.400145|5.298879|7.569241|11.324986|8.028561|12.624959|36.858105| |1.713723|1.978365|0.055550|2.046882|2.422848|0.068790|2.736706|3.513794|0.072688|2.148324|2.796929|2.633173|0.064052|2.579250|3.934900|2.739540|4.369283|2.855252|2.480072|2.422479|2.686322|3.178563|3.325210|28.422003|6.274838|7.532355|9.426430|18.223798|8.096848|8.016160|13.698299|36.858105| |1.631179|1.867918|0.053008|1.897847|2.207507|0.063481|2.465494|3.270341|0.068721|2.024260|2.611997|2.560777|0.062685|2.529936|3.933100|2.754500|4.316745|2.983594|2.646628|2.649567|2.988212|3.494433|3.502068|27.665982|6.105475|5.879175|7.671858|10.190563|5.164487|5.161942|7.901903|13.779384|36.858105| |1.458031|1.644809|0.046625|1.671220|1.910333|0.054765|2.093951|2.782168|0.058267|1.763638|2.198495|2.173251|0.054179|2.171514|3.286306|2.322350|3.696803|2.520505|2.310057|2.360690|2.655157|2.984906|2.893834|21.963953|4.284045|4.143112|5.874081|6.903302|4.086757|4.484473|6.915416|7.998743|13.693189|36.858105| |1.375433|1.541681|0.043388|1.583022|1.802592|0.051193|1.960096|2.565073|0.053156|1.642552|2.009569|1.955426|0.049126|1.958679|2.887963|2.043565|3.313574|2.172591|1.997475|2.027562|2.250321|2.506924|2.457507|19.016451|3.523126|3.620867|5.328961|6.221708|4.068357|4.958438|7.973854|6.894670|7.885480|13.783557|36.858105| |1.424824|1.603068|0.044768|1.667221|1.914833|0.053856|2.090128|2.680441|0.054971|1.708561|2.093634|1.990306|0.049846|1.985522|2.892288|2.038745|3.338857|2.121808|1.923156|1.919654|2.110714|2.379493|2.392744|19.243010|3.552170|3.924401|5.830051|7.214780|5.125443|7.294383|13.834205|7.931609|6.815278|7.938712|13.702211|36.858105| |3.749149|4.882076|0.125548|7.494231|12.454742|0.247810|7.625912|6.753987|0.129598|4.394458|3.828791|3.027108|0.080797|2.550397|3.952353|3.032215|5.949392|2.672523|2.260271|2.039188|2.088148|2.400466|2.787613|25.363771|3.035534|3.363508|7.229204|3.970719|2.970756|2.535099|2.273380|2.426063|2.168102|1.893836|1.819049|1.963560|36.858105| |17.540496|8.761415|0.173393|6.770632|4.521238|0.111202|4.213592|6.232119|0.115073|6.871506|3.678064|3.258262|0.100439|2.774400|3.823523|2.862766|5.970192|2.373174|2.151947|1.880917|1.793845|1.916399|2.204470|16.886822|2.066238|2.137185|4.329550|2.581656|1.881280|1.648024|1.555680|1.670021|1.580349|1.416994|1.344965|1.400122|3.646899|0.500000| |17.555462|8.755681|0.213704|5.459376|4.048925|0.108132|3.843613|6.254961|0.124321|6.930068|3.720398|3.563459|0.116417|2.948175|4.249913|3.281724|7.131589|2.677947|2.464577|2.117678|1.976780|2.082461|2.407184|17.715146|2.119356|2.125192|4.233037|2.541465|1.809223|1.589459|1.527306|1.659161|1.595399|1.429722|1.342768|1.381163|3.172837|0.300941|0.500000| |17.578477|8.820885|0.213512|6.855353|4.516714|0.119652|3.831248|5.582080|0.111811|5.525162|3.217973|2.951286|0.090794|2.473829|3.664284|2.881242|6.191031|2.441179|2.227345|1.959782|1.872936|1.995636|2.278128|17.247416|2.047415|2.067328|4.119278|2.487444|1.787351|1.583574|1.508336|1.623200|1.547938|1.392242|1.317951|1.364146|3.634567|0.301925|0.302276|0.500000| |6.946251|8.841165|0.173955|17.489405|8.841925|0.174050|6.779847|7.725814|0.136143|6.796549|4.148264|3.301741|0.093953|2.761380|3.989463|3.001797|6.161623|2.514564|2.191309|1.933522|1.901989|2.102311|2.446722|20.208348|2.447128|2.623198|5.522575|3.132136|2.323159|2.000435|1.840546|1.969440|1.814691|1.606801|1.534417|1.625659|6.943856|0.205709|0.140939|0.173061|0.500000| |6.825143|8.850534|0.215534|17.560484|8.845353|0.215862|5.517415|6.662836|0.132774|5.524032|3.556420|3.014259|0.086745|2.485504|3.852207|3.059755|6.487971|2.624617|2.293016|2.037241|2.014584|2.229456|2.576585|21.081363|2.440315|2.520648|5.155447|2.991730|2.167325|1.899175|1.774642|1.907761|1.779243|1.581486|1.503654|1.579175|6.820960|0.166706|0.140185|0.204354|0.303394|0.500000| |4.237152|5.743259|0.133665|6.807505|8.777357|0.173980|17.570646|12.419963|0.181031|7.059271|7.065365|4.538169|0.116474|3.738776|5.263424|3.682397|7.058952|2.991124|2.497767|2.173218|2.158411|2.452685|2.954849|26.139118|3.303838|3.826192|8.957880|4.395097|3.301608|2.649118|2.384987|2.604336|2.327799|1.997547|1.892434|2.034683|6.902310|0.119982|0.102583|0.101869|0.199034|0.139261|0.500000| |3.550664|4.874413|0.129103|5.500993|8.776176|0.215879|17.664227|12.410266|0.221958|5.627953|7.266191|4.855630|0.117777|3.832706|6.288157|4.540079|8.399497|3.725713|2.947764|2.554727|2.596749|3.081088|3.864381|38.725521|4.639691|5.511854|14.460111|5.729459|4.051476|3.125880|2.844574|3.228320|2.846896|2.365519|2.201214|2.365719|6.898176|0.094625|0.089249|0.088688|0.138944|0.123348|0.300789|0.500000| |6.941615|8.823536|0.216838|5.517753|4.879458|0.129049|5.615639|12.378991|0.225883|17.656260|7.145397|6.732700|0.244395|4.781638|6.905117|4.996656|11.035801|3.603765|3.142931|2.570781|2.376490|2.557766|3.118003|23.284027|2.770526|2.799087|5.755624|3.232722|2.262820|1.920563|1.849211|2.056697|1.969442|1.723594|1.595562|1.642725|3.553667|0.169394|0.207622|0.141782|0.139439|0.123691|0.144545|0.126935|0.500000| |6.897587|8.776250|0.174069|6.826945|5.759919|0.133812|7.056997|12.428073|0.182506|17.578990|7.011023|5.240473|0.156497|4.187726|5.465002|3.817029|7.782163|2.954128|2.565360|2.179822|2.078240|2.269025|2.714936|21.521503|2.661856|2.836483|6.032644|3.327209|2.416754|2.031431|1.904649|2.082994|1.946250|1.705124|1.602421|1.678292|4.247534|0.204211|0.170474|0.140645|0.199861|0.139540|0.214387|0.144735|0.300796|0.500000| |3.819359|4.701084|0.116547|4.222725|4.520249|0.112729|6.717237|12.442617|0.183161|7.355834|17.607350|8.797043|0.203859|7.261579|7.616413|4.524058|8.104124|3.415851|2.887954|2.421313|2.311728|2.555434|3.128269|25.087136|3.326972|3.680076|8.091412|4.225993|3.030611|2.435916|2.295783|2.573316|2.388828|2.043032|1.893915|1.985711|3.627712|0.106986|0.103205|0.088447|0.117323|0.094797|0.201365|0.167486|0.189343|0.223667|0.500000| |3.253885|4.161480|0.110979|3.972427|4.812418|0.126961|7.596272|12.409907|0.213281|5.633394|17.644522|8.847090|0.174159|6.689169|9.830193|5.631035|9.255100|4.255152|3.362834|2.805480|2.746441|3.169049|4.061099|35.412241|4.789343|5.510522|13.292228|5.754017|3.905154|2.978071|2.827354|3.308629|3.022520|2.482486|2.256967|2.373073|3.913686|0.087669|0.087074|0.078824|0.104737|0.091513|0.191990|0.240281|0.143451|0.148173|0.300904|0.500000| |2.616193|2.921017|0.081062|2.548594|2.663315|0.073716|3.226659|5.538347|0.111711|3.705178|5.522274|8.829052|0.213726|17.585926|9.817191|4.952479|7.536054|3.999590|3.733096|3.031678|2.703820|2.796845|3.323056|22.346526|3.125545|3.068370|5.797610|3.651638|2.451966|2.078785|2.102816|2.412162|2.422908|2.107275|1.889743|1.888436|2.271724|0.070331|0.076609|0.064033|0.068108|0.062849|0.086673|0.089864|0.116450|0.098387|0.144822|0.139054|0.500000| |2.922578|3.255440|0.086108|2.850108|2.936148|0.078123|3.697201|6.374954|0.117814|4.386118|6.909367|8.803993|0.214482|17.590197|7.686616|4.174321|6.901824|3.299773|2.981745|2.490387|2.296917|2.430953|2.885009|20.876618|2.910301|3.036142|6.022516|3.640520|2.547516|2.127941|2.086246|2.345086|2.274346|1.980891|1.815256|1.854715|2.496318|0.081037|0.084379|0.069891|0.078352|0.068642|0.104439|0.099719|0.135067|0.124546|0.216701|0.161719|0.302051|0.500000| |2.564752|2.952544|0.080274|2.692612|2.931498|0.079641|3.754278|6.168047|0.118933|3.798361|6.962610|8.768151|0.173596|17.540612|9.504271|4.689509|7.109405|3.834015|3.353168|2.806766|2.632957|2.843533|3.424494|24.966331|3.720054|3.897597|7.566672|4.596634|3.098450|2.521541|2.517667|2.925062|2.852776|2.414701|2.166803|2.203467|2.536997|0.069967|0.072436|0.062884|0.072769|0.065444|0.102683|0.108806|0.110813|0.103750|0.183817|0.198673|0.300563|0.301526|0.500000| |2.626324|3.120048|0.090828|2.797010|3.125470|0.090918|3.806407|6.462564|0.144950|3.795419|6.091388|8.990898|0.185399|7.612229|26.052915|9.453951|10.903540|7.554887|5.900804|4.411735|3.985422|4.387036|5.860379|36.784652|5.021412|4.418491|8.041206|4.829759|2.992346|2.483839|2.574970|3.124459|3.197217|2.646079|2.286087|2.262264|2.632816|0.068431|0.074724|0.065600|0.071848|0.069305|0.094857|0.113581|0.112580|0.094576|0.133438|0.175420|0.208567|0.148248|0.211524|0.500000| |2.434548|2.742415|0.085095|2.396438|2.529313|0.076863|2.717072|4.429747|0.104597|2.977338|3.364992|4.261470|0.121058|3.674460|7.815743|7.071698|10.263462|8.913270|17.717042|8.917549|5.648715|4.952757|5.626411|27.672118|3.317152|2.785620|4.918283|3.247972|2.071642|1.840260|1.927970|2.241368|2.368792|2.092064|1.831494|1.771377|2.154329|0.061335|0.071710|0.063191|0.060281|0.062608|0.067507|0.076976|0.091351|0.072494|0.080688|0.089823|0.111833|0.086917|0.094064|0.157010|0.500000| |1.910821|2.116362|0.064792|1.939287|2.067994|0.062941|2.162289|3.291344|0.075549|2.215175|2.466994|2.859079|0.078546|2.617487|4.875118|4.113082|6.390564|5.648306|8.928743|17.733038|8.911895|5.644824|4.938111|23.993927|3.037536|2.485623|4.205880|3.005460|1.901996|1.746698|1.876297|2.167921|2.373767|2.160939|1.873899|1.767133|1.841191|0.048828|0.055144|0.050904|0.049291|0.051841|0.054411|0.062441|0.065226|0.055481|0.060854|0.068570|0.077861|0.063976|0.070677|0.103951|0.215341|0.500000| |1.766189|1.986253|0.060411|1.893087|2.081332|0.063999|2.152039|3.125632|0.071424|2.048726|2.312188|2.525431|0.067199|2.307622|4.257102|3.562775|5.597949|4.955785|5.648784|8.914928|17.730522|8.931754|5.639812|27.603285|3.586357|2.788206|4.526272|3.408502|2.103346|1.969142|2.166133|2.530250|2.847431|2.605358|2.217285|2.054787|1.906379|0.045443|0.049705|0.047519|0.048100|0.050989|0.053873|0.063864|0.058275|0.051742|0.056953|0.066595|0.065998|0.056823|0.064521|0.091552|0.124178|0.214688|0.500000| |1.953543|2.274048|0.069061|2.233414|2.577860|0.080877|2.675566|3.750402|0.086672|2.345750|2.733091|2.839788|0.073146|2.517810|4.845483|4.104833|6.409931|5.647246|4.954331|5.647386|8.920050|17.735274|8.927172|46.610539|5.787012|3.992995|6.203378|4.676560|2.745676|2.531425|2.798781|3.403739|3.770800|3.240044|2.712839|2.560975|2.383457|0.050291|0.053750|0.052399|0.056203|0.059730|0.065486|0.082646|0.064738|0.058966|0.065909|0.081726|0.069141|0.061647|0.071950|0.103057|0.107552|0.124166|0.215508|0.500000| |1.977006|2.342595|0.068189|2.384940|2.888823|0.086894|3.195823|4.225758|0.093002|2.508567|3.229772|3.130336|0.076235|2.849853|5.117252|3.837509|5.926646|4.363132|3.541083|3.481167|4.145924|5.669822|5.978378|56.181077|17.671105|8.832077|10.596771|9.868875|4.716979|4.126336|4.783477|6.933483|7.232920|4.999459|3.996444|3.933689|2.764955|0.052115|0.053368|0.052166|0.061373|0.062021|0.079238|0.106373|0.067121|0.064792|0.077908|0.105005|0.074817|0.069661|0.086413|0.112051|0.083681|0.081901|0.103703|0.179652|0.500000| |2.124701|2.528829|0.073366|2.486127|2.964333|0.087871|3.461508|4.876161|0.107564|2.827411|4.006140|4.081293|0.094924|3.746304|7.147196|4.955195|7.038755|5.562593|4.317399|3.986072|4.425992|5.780830|7.022153|56.426229|17.594903|8.939130|11.617747|8.871340|4.425431|3.629691|4.068735|5.766504|6.199692|4.360224|3.474013|3.392713|2.709596|0.055993|0.058123|0.055039|0.064110|0.063307|0.085895|0.114363|0.077188|0.072647|0.093827|0.133660|0.098168|0.087490|0.117207|0.170257|0.101777|0.092151|0.105177|0.154146|0.302338|0.500000| |1.890172|2.185516|0.059177|2.303229|2.733601|0.073411|3.263239|4.015564|0.078257|2.442782|3.308230|2.889127|0.069381|2.902880|3.959006|2.637158|4.332198|2.526281|2.183798|2.044473|2.151220|2.473288|2.741124|23.948119|4.396302|6.517320|11.210215|12.350931|17.576040|8.742329|6.530999|6.603590|4.669566|3.792169|3.765310|4.600356|2.788747|0.052374|0.050212|0.049009|0.063576|0.058190|0.091790|0.107391|0.063505|0.068351|0.088810|0.112221|0.072006|0.076057|0.093673|0.084454|0.056768|0.051431|0.055490|0.069968|0.112657|0.115299|0.500000| |2.045145|2.410677|0.065377|2.635164|3.270165|0.087749|3.827695|4.392174|0.086043|2.627118|3.392660|2.857046|0.069529|2.713243|3.945465|2.735755|4.606576|2.613792|2.218261|2.074997|2.210706|2.599112|2.907343|27.246658|4.729909|7.413067|13.900636|12.357457|17.688320|8.648488|5.821383|5.916065|4.195382|3.414546|3.391604|4.130768|3.498813|0.056354|0.053441|0.053445|0.072167|0.066774|0.105591|0.131723|0.066636|0.072774|0.089277|0.114921|0.067127|0.071152|0.084175|0.081464|0.057146|0.051788|0.056870|0.074654|0.122091|0.113480|0.301626|0.500000| |1.578805|1.785658|0.048750|1.901820|2.209532|0.060122|2.461811|3.028918|0.060171|1.920465|2.371272|2.142613|0.053345|2.137639|2.978963|2.064719|3.450772|2.043949|1.817545|1.754005|1.875274|2.125095|2.246831|18.993279|3.338982|4.237196|6.925009|7.945668|8.727932|17.596540|8.766476|5.919042|4.286193|3.940511|4.504645|6.543533|2.336057|0.043741|0.041936|0.041719|0.052567|0.049413|0.068801|0.078036|0.050232|0.053562|0.064005|0.075817|0.054810|0.056689|0.066310|0.063178|0.047215|0.044736|0.049630|0.061793|0.093869|0.086399|0.222306|0.189101|0.500000| |1.655552|1.894598|0.052209|2.049349|2.435756|0.067265|2.649889|3.188324|0.064258|2.000815|2.416851|2.166969|0.054199|2.092703|3.066228|2.182169|3.675319|2.185130|1.919238|1.861867|2.025942|2.344798|2.468928|21.682858|3.780049|4.791245|7.648202|8.878691|8.758625|17.539198|8.858531|6.359891|4.460250|3.984466|4.423940|6.221101|2.631727|0.045455|0.043674|0.044073|0.055917|0.053690|0.072315|0.085522|0.051885|0.055040|0.063947|0.077353|0.053682|0.055020|0.063878|0.064281|0.049262|0.047089|0.053631|0.069650|0.109947|0.092495|0.174925|0.220867|0.302035|0.500000| |1.703546|1.958779|0.056044|1.962235|2.278072|0.066155|2.558926|3.474621|0.074011|2.136231|2.800483|2.815737|0.068452|2.769476|4.469978|3.125339|4.775958|3.482149|3.072704|3.085251|3.513392|4.156952|4.146464|31.313907|7.291724|6.063838|7.882541|8.993530|4.509276|4.204719|5.611177|8.831159|17.783507|8.948627|5.644718|4.928482|2.190329|0.045556|0.046564|0.044758|0.051710|0.050957|0.066303|0.081936|0.058266|0.056479|0.070032|0.089902|0.074385|0.067878|0.086820|0.103446|0.075224|0.075697|0.091614|0.122739|0.236736|0.230880|0.116362|0.106260|0.099443|0.103675|0.500000| |1.400549|1.570080|0.044718|1.580958|1.788041|0.051492|1.946906|2.623885|0.055282|1.679291|2.070849|2.085479|0.052387|2.092244|3.178772|2.258707|3.583084|2.491896|2.333227|2.429928|2.744699|3.008592|2.839101|20.610866|3.862300|3.569909|5.193691|5.568400|3.361863|3.580292|4.974711|5.680288|8.941489|17.724744|8.936879|5.647208|1.757619|0.037713|0.038365|0.037211|0.042129|0.041708|0.051481|0.060382|0.045970|0.044953|0.053442|0.064066|0.057202|0.052913|0.064086|0.071503|0.058684|0.062364|0.076082|0.090466|0.124137|0.112547|0.088413|0.080501|0.089788|0.090589|0.217522|0.500000| |1.277232|1.419527|0.039959|1.454432|1.638433|0.046504|1.765233|2.320644|0.048084|1.504462|1.809190|1.772227|0.044935|1.782203|2.604147|1.850818|3.019816|1.970007|1.838217|1.881086|2.078701|2.272664|2.203542|16.710451|2.971160|3.009502|4.558543|4.948022|3.344200|4.019377|5.663022|4.964471|5.625935|8.929669|17.732710|8.898671|1.655120|0.034731|0.034715|0.034108|0.039245|0.038568|0.047509|0.054406|0.040741|0.040841|0.047651|0.055728|0.048114|0.046163|0.054303|0.057044|0.047108|0.048818|0.057574|0.068122|0.092530|0.082045|0.087623|0.079831|0.105863|0.102940|0.124389|0.215555|0.500000| |1.349674|1.507432|0.041923|1.575410|1.795201|0.050186|1.942071|2.477548|0.050530|1.597520|1.921644|1.819250|0.045932|1.818919|2.610127|1.844574|3.054116|1.903817|1.738107|1.734014|1.891764|2.109330|2.121831|16.983890|3.002038|3.328680|5.141863|5.864585|4.486302|6.589579|8.932587|5.639260|4.921871|5.643442|8.884503|17.714452|1.860351|0.036997|0.036282|0.036008|0.042932|0.041622|0.052983|0.060411|0.042595|0.043846|0.051146|0.059896|0.048075|0.047694|0.055663|0.056206|0.044813|0.044666|0.051381|0.062770|0.090727|0.079607|0.114282|0.104445|0.184076|0.166077|0.107112|0.124110|0.214180|0.500000| 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