Version2.0 2020-07-30T08:13:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCNC(=O)C[NH+]1CC[C@]2(CCCC[C@@H]2[C@@H]1c3ccc(c(c3)OC)O)O C06264310 RHF 6-31G(d) (6D,7F) CCCCNC(=O)C[NH+]1CC[C@]2(CCCC[C@@H]2[C@@H]1c3ccc(c(c3)OC)O)O C01[X(C22H35N2O4)] 183 C1 490 CCCCNC(=O)C[NH+]1CC[C@@]2([C@@H]([C@@H]1c1ccc(c(c1)OC)O)CCCC2)O CCCCNC(=O)C[NH+]1CC[C@@]2([C@@H]([C@@H]1c1ccc(c(c1)OC)O)CCCC2)O CCCCNC(=O)C[NH+]1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c3ccc(O)c(OC)c3 InChIKey=HCEAKIKVACDQQZ-WTNAPCKOSA-O InChI=1S/C22H34N2O4/c1-3-4-12-23-20(26)15-24-13-11-22(27)10-6-5-7-17(22)21(24)16-8-9-18(25)19(14-16)28-2/h8-9,14,17,21,25,27H,3-7,10-13,15H2,1-2H3,(H,23,26)/p+1/t17-,21+,22+/m1/s1 InChI=1/C22H34N2O4/c1-3-4-12-23-20(26)15-24-13-11-22(27)10-6-5-7-17(22)21(24)16-8-9-18(25)19(14-16)28-2/h8-9,14,17,21,25,27H,3-7,10-13,15H2,1-2H3,(H,23,26)/p+1/t17-,21+,22+/m1/s1/fC22H35N2O4/h23-24H/q+1 CCCCNC(=O)C[NH+]1CC[C@]2(CCCC[C@@H]2[C@@H]1c3ccc(c(c3)OC)O)O C01[X(C22H35N2O4)] 183 C01 490 CCCCNC(=O)C[NH+]1CC[C@@]2([C@@H]([C@@H]1c1ccc(c(c1)OC)O)CCCC2)O CCCC[NH][C](=O)C[NH]1CC[C@@]2([C@@H]([C@@H]1[C]1[CH][CH][C]([C]([CH]1)OC)O)CCCC2)O CCCCNC(=O)C[NH]1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1[C]3[CH][CH][C](O)[C]([CH]3)OC InChIKey=XGPHTVKDDWNOHT-WTNAPCKOSA-N InChI=1S/C22H35N2O4/c1-3-4-12-23-20(26)15-24-13-11-22(27)10-6-5-7-17(22)21(24)16-8-9-18(25)19(14-16)28-2/h8-9,14,17,21,24-25,27H,3-7,10-13,15H2,1-2H3,(H,23,26)/t17-,21+,22+/m1/s1 InChI=1/C22H35N2O4/c1-3-4-12-23-20(26)15-24-13-11-22(27)10-6-5-7-17(22)21(24)16-8-9-18(25)19(14-16)28-2/h8-9,14,17,21,24-25,27H,3-7,10-13,15H2,1-2H3,(H,23,26)/t17-,21+,22+/m1/s1/f/h23H 2852.7905508785 -1261.650215 1-A 13997.6199 106 384 490 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.69613 -20.68026 -20.67936 -20.66641 -15.82138 -15.71825 -11.49258 -11.43078 -11.42449 -11.41868 -11.40971 -11.40067 -11.39928 -11.37932 -11.36743 -11.35995 -11.35963 -11.35373 -11.34780 -11.33703 -11.32967 -11.32749 -11.32224 -11.31408 -11.31317 -11.31249 -11.30122 -11.28282 -1.53889 -1.53204 -1.49606 -1.49510 -1.45997 -1.37025 -1.26765 -1.24143 -1.20218 -1.18237 -1.16616 -1.13119 -1.13026 -1.12033 -1.10795 -1.07347 -1.05449 -1.02476 -1.01146 -0.97714 -0.95694 -0.94327 -0.93343 -0.92056 -0.91234 -0.88862 -0.88128 -0.87156 -0.85319 -0.83923 -0.82421 -0.80562 -0.80001 -0.78969 -0.78369 -0.77261 -0.76390 -0.75895 -0.75504 -0.73802 -0.73317 -0.72712 -0.72050 -0.71712 -0.71059 -0.70398 -0.69906 -0.69506 -0.69069 -0.68366 -0.68029 -0.66704 -0.66474 -0.66325 -0.65667 -0.64445 -0.63725 -0.63601 -0.62723 -0.62503 -0.61052 -0.60838 -0.60321 -0.59640 -0.59365 -0.58393 -0.58138 -0.57930 -0.56924 -0.56581 -0.56068 -0.55639 -0.55381 -0.53768 -0.53018 -0.50954 -0.43800 -0.40298 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.03254 0.03797 0.05899 0.07193 0.09528 0.11411 0.11697 0.12913 0.13876 0.14741 0.15052 0.15568 0.16285 0.16561 0.16876 0.17429 0.17613 0.18313 0.18720 0.19168 0.19998 0.20288 0.20543 0.21071 0.21367 0.21741 0.22377 0.22798 0.23106 0.23365 0.24020 0.24059 0.24449 0.24754 0.25063 0.25489 0.25895 0.26322 0.26430 0.26736 0.27126 0.27299 0.28133 0.28402 0.29320 0.29462 0.31226 0.31748 0.32488 0.32705 0.33207 0.33883 0.33988 0.35484 0.35708 0.36601 0.36792 0.37930 0.38859 0.39490 0.40879 0.43091 0.43649 0.44064 0.44384 0.46761 0.51885 0.56301 0.57227 0.57944 0.59816 0.60122 0.60467 0.61811 0.62600 0.62954 0.63690 0.64375 0.64614 0.65439 0.65728 0.66526 0.67071 0.67455 0.68115 0.68671 0.68765 0.70002 0.71465 0.72100 0.72950 0.73469 0.73657 0.74498 0.75184 0.76069 0.76287 0.76445 0.77600 0.78961 0.80186 0.80329 0.81050 0.81825 0.82479 0.82928 0.84066 0.84393 0.85135 0.86166 0.86701 0.87050 0.88114 0.88764 0.88974 0.90582 0.91087 0.92284 0.92703 0.93261 0.94208 0.94780 0.95441 0.96278 0.97294 0.98146 0.98421 0.99369 0.99883 1.00467 1.01183 1.01930 1.02486 1.03192 1.03396 1.03846 1.04290 1.04423 1.05259 1.05864 1.06372 1.06426 1.06673 1.06752 1.07823 1.08154 1.08426 1.09015 1.09569 1.09953 1.10027 1.10802 1.10988 1.11574 1.11715 1.11840 1.12566 1.12714 1.13087 1.13313 1.13805 1.14413 1.14468 1.14686 1.15444 1.15710 1.16391 1.16840 1.17858 1.18759 1.19143 1.19648 1.21511 1.22738 1.23465 1.25366 1.25801 1.28238 1.29327 1.30278 1.31224 1.32504 1.33714 1.34695 1.36966 1.37549 1.37701 1.39533 1.41018 1.41690 1.42311 1.43330 1.44429 1.44488 1.48320 1.50030 1.51146 1.51532 1.53017 1.53558 1.53977 1.55535 1.55894 1.56859 1.58045 1.60018 1.61114 1.61916 1.63160 1.64616 1.65648 1.66521 1.68994 1.69556 1.70977 1.72250 1.74060 1.74960 1.76337 1.78310 1.80685 1.82384 1.83448 1.84579 1.85322 1.86969 1.89309 1.90780 1.91163 1.92724 1.93129 1.93175 1.94585 1.95384 1.97082 1.97548 1.98493 2.00131 2.00753 2.01290 2.02249 2.02764 2.04131 2.05096 2.05717 2.07120 2.08083 2.08862 2.10337 2.10644 2.11335 2.11841 2.12615 2.13327 2.14038 2.15890 2.16323 2.16916 2.17634 2.18254 2.18550 2.18644 2.19918 2.20971 2.21487 2.22240 2.22448 2.23199 2.23810 2.24098 2.25809 2.26269 2.27083 2.28839 2.30773 2.31065 2.32004 2.32696 2.33519 2.34005 2.35763 2.36341 2.37879 2.39750 2.42600 2.43977 2.45939 2.46918 2.47489 2.48504 2.49545 2.49703 2.50816 2.51590 2.52393 2.52934 2.53453 2.54297 2.54647 2.55623 2.56843 2.57306 2.58084 2.60124 2.61360 2.61813 2.63192 2.64254 2.66980 2.67070 2.67620 2.68610 2.69339 2.69802 2.70575 2.71339 2.71914 2.74524 2.75251 2.79016 2.80815 2.82373 2.83117 2.84579 2.85973 2.86987 2.87294 2.89165 2.90003 2.90583 2.91443 2.92611 2.93482 2.94767 2.96606 2.97715 2.98672 3.00511 3.02637 3.04646 3.05278 3.06645 3.10178 3.10956 3.13360 3.15771 3.18826 3.21255 3.22752 3.24519 3.27311 3.28439 3.31940 3.43799 3.56276 3.75318 4.23731 4.27612 4.30640 4.35094 4.42255 4.43361 4.48433 4.49799 4.51593 4.54450 4.57097 4.59800 4.61616 4.62471 4.65460 4.67167 4.69995 4.72338 4.75722 4.82782 4.84021 4.87969 4.88586 4.91622 4.95278 5.04299 5.14484 5.31638 11.85101 0.7044 -3.4008 -2.5195 4.2906 |XX|YY|ZZ|XY|XZ|YZ| -117.7893 -144.5982 -150.9362 22.8808 0.3832 17.3634 |XX|YY|ZZ|XY|XZ|YZ| 19.9852 -6.8236 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391.25968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 12.0106 18.6605 27.3861 34.9651 48.0064 60.7686 72.5236 78.0184 86.6906 103.2229 120.0430 143.2817 151.5999 159.1959 186.0959 195.7774 212.7916 226.2434 237.5602 252.8840 263.4291 274.1710 283.5285 309.4146 315.9614 329.8296 336.0256 340.5689 370.2150 375.2806 401.1249 417.0932 420.8780 447.2331 464.9262 466.5829 495.7925 497.7331 515.8228 525.3981 547.8734 563.9570 573.9887 605.4974 611.3465 620.3145 662.3581 672.4068 708.8007 744.4438 758.9027 763.0505 794.4062 797.2599 841.4094 857.8340 864.6767 885.0484 902.8061 917.0959 927.7785 956.3900 958.9967 978.6196 986.9208 993.5688 995.7257 1019.8361 1035.6434 1050.3124 1061.7272 1072.0240 1086.6325 1095.3074 1098.5980 1122.9206 1128.4243 1131.1803 1140.0303 1149.4586 1162.5141 1166.9481 1174.6922 1205.4827 1220.0579 1230.1207 1236.8881 1245.3621 1257.2359 1279.3054 1292.2566 1292.6137 1300.6042 1313.1998 1321.4778 1327.3521 1346.9277 1349.2687 1369.3090 1376.6370 1388.0755 1390.7153 1407.5912 1419.4620 1420.8928 1424.4697 1446.3579 1453.2118 1463.5824 1469.6557 1483.7083 1494.7912 1505.8029 1508.5440 1514.7170 1521.8008 1524.0270 1524.3410 1536.7639 1540.6559 1545.7947 1559.8773 1567.0601 1570.7942 1573.9358 1593.1055 1613.4274 1625.2381 1628.6308 1632.5968 1633.8212 1635.2117 1635.5974 1637.2264 1642.4216 1643.3783 1643.8899 1644.1623 1648.4819 1654.5012 1655.8971 1656.7649 1657.3780 1707.1971 1743.5325 1793.2191 1809.1706 1926.2013 3171.0376 3192.3602 3192.7217 3195.6817 3196.9278 3205.7618 3216.1610 3217.2429 3217.8371 3220.9836 3221.7861 3238.0513 3238.6087 3255.3726 3257.5078 3263.8894 3266.2669 3268.6215 3271.0597 3279.0671 3284.8389 3285.4971 3287.9363 3312.6959 3324.9227 3349.4203 3358.7598 3363.6593 3387.0917 3399.1098 3461.1452 3626.7223 3860.0590 4073.4401 4088.5212 4.2788 3.7545 3.5728 4.2075 4.1774 4.0850 3.6605 2.0017 4.9217 3.7495 2.3993 3.5063 4.1132 4.1199 4.4510 3.4336 3.4808 1.6941 3.6709 2.0979 1.4827 2.0222 2.5328 3.2905 2.7209 1.2152 3.1333 1.8000 3.3780 3.3469 3.4813 3.6202 4.2916 2.5529 1.1980 2.2425 2.6420 3.4782 2.9933 2.6956 1.8766 2.4478 3.6418 4.2075 3.1769 3.2171 2.7929 2.7007 4.8762 3.9044 3.5637 2.7602 1.6698 1.9882 2.6379 1.8499 2.1174 3.0836 2.5819 2.6970 1.7553 1.3946 2.4958 2.0277 1.8867 1.6569 1.8332 2.1178 2.2430 2.2805 1.6499 3.1730 2.1563 1.9656 1.6220 2.3680 2.3408 1.7772 2.5004 2.8683 4.3236 1.8849 2.8446 2.2094 2.0199 2.2104 1.9092 2.2790 1.9850 1.9093 1.3324 1.5757 1.8530 1.7373 1.5892 1.6094 1.3913 1.5463 1.4767 1.3167 1.4456 1.2813 1.4206 1.3651 1.4158 2.0412 1.6411 1.1255 1.0831 1.3614 1.3485 1.3136 1.4233 1.4011 1.6947 1.5221 1.4538 1.3737 1.4546 1.4562 1.7533 1.4025 1.4350 1.3365 1.6328 1.5008 1.5064 1.0936 1.1608 1.1259 1.1121 1.0662 1.1048 1.0942 1.1074 1.3364 1.0526 1.0979 1.0572 1.1005 1.0971 1.1076 1.0619 3.3280 2.1739 5.3051 5.6262 8.5357 1.0837 1.0669 1.0603 1.0709 1.0631 1.0395 1.0682 1.0346 1.1004 1.0693 1.0669 1.0944 1.1014 1.0708 1.0935 1.1011 1.1034 1.1035 1.0702 1.1022 1.0675 1.1076 1.0974 1.0876 1.1026 1.1028 1.1033 1.1010 1.0910 1.0931 1.0924 1.0767 1.0792 1.0659 1.0670 0.0004 0.0008 0.0016 0.0030 0.0057 0.0089 0.0113 0.0072 0.0218 0.0235 0.0204 0.0424 0.0557 0.0615 0.0908 0.0775 0.0929 0.0511 0.1221 0.0790 0.0606 0.0896 0.1200 0.1856 0.1600 0.0779 0.2084 0.1230 0.2728 0.2777 0.3300 0.3711 0.4479 0.3009 0.1526 0.2876 0.3826 0.5077 0.4692 0.4384 0.3319 0.4587 0.7069 0.9089 0.6996 0.7294 0.7219 0.7194 1.4434 1.2749 1.2093 0.9469 0.6209 0.7446 1.1003 0.8020 0.9327 1.4231 1.2399 1.3365 0.8902 0.7516 1.3524 1.1441 1.0827 0.9637 1.0709 1.2978 1.4174 1.4823 1.0958 2.1485 1.5001 1.3894 1.1534 1.7592 1.7561 1.3398 1.9147 2.2328 3.4426 1.5123 2.3127 1.8917 1.7715 1.9707 1.7210 2.0825 1.8486 1.8411 1.3110 1.5512 1.8468 1.7651 1.6351 1.6707 1.4871 1.6586 1.6313 1.4702 1.6410 1.4601 1.6583 1.6205 1.6841 2.4403 2.0227 1.4004 1.3670 1.7324 1.7491 1.7293 1.9015 1.8787 2.2909 2.0769 1.9894 1.8806 2.0240 2.0365 2.4683 2.0106 2.0762 1.9430 2.3833 2.2442 2.3105 1.7019 1.8141 1.7682 1.7491 1.6797 1.7413 1.7281 1.7601 2.1265 1.6759 1.7486 1.6927 1.7749 1.7724 1.7912 1.7186 5.7148 3.8936 10.0511 10.8498 18.6592 6.4205 6.4059 6.3679 6.4433 6.4015 6.2942 6.5101 6.3092 6.7135 6.5361 6.5247 6.7609 6.8062 6.6856 6.8365 6.9113 6.9355 6.9462 6.7468 6.9825 6.7868 7.0441 6.9900 7.0322 7.1816 7.2893 7.3332 7.3397 7.3745 7.4414 7.7100 8.3439 9.4744 10.4208 10.5084 0.6628 0.7120 1.5432 0.5323 2.9612 0.8427 3.8991 0.4383 7.5777 2.9283 0.2034 0.3927 1.7816 3.1233 0.2607 2.1526 0.1634 0.3016 0.9835 2.9698 0.8465 1.9313 3.1675 0.2336 7.3780 122.1101 9.3595 6.5545 5.5087 14.3548 4.6503 17.0912 17.9404 1.4444 107.6947 35.5232 3.5639 16.1916 8.2318 8.5750 77.3581 3.0779 9.1868 16.2141 1.9517 6.8378 2.6351 12.1214 9.1278 1.5707 4.6987 3.8498 6.8322 1.2040 16.4202 23.1308 46.5866 25.9227 6.9047 4.7068 2.8571 14.6830 3.8357 0.7660 11.1104 19.9140 21.1346 4.5641 15.5254 14.8124 5.2759 4.7111 31.0802 7.8929 2.7499 8.2464 1.6349 9.6847 10.2017 10.5679 65.2675 1.1828 32.9293 23.0342 8.7597 9.7137 15.8539 24.8263 19.0170 10.1067 6.3057 5.5779 12.1256 77.1902 31.7466 50.3109 78.4913 79.1102 29.7384 18.9187 142.5741 25.3228 22.8466 5.8824 23.2336 117.2293 181.0375 11.6130 7.2854 45.1232 46.7941 36.3104 24.6449 1.2470 92.0514 14.9979 3.3673 0.2664 8.1934 10.2858 7.3976 23.3911 1.4238 2.5931 4.4141 53.7761 48.1103 7.9496 35.0598 61.0973 9.9399 2.2034 8.6220 6.8949 13.3579 32.4027 4.7896 3.5668 13.3542 6.3774 5.1378 30.5401 10.5879 299.5447 356.6981 47.3876 29.0567 282.8368 12.1207 30.9437 3.8744 29.3355 46.4386 36.2846 17.6093 34.8672 4.6405 31.3528 23.0305 27.6235 13.5613 32.0665 42.5616 15.0338 37.2979 82.8749 6.4980 42.9979 20.1890 46.8156 24.9258 2.6459 11.5932 23.8011 4.4462 0.5522 6.0676 2.2898 2.5632 100.7498 48.9582 182.3784 75.2566 0.6634 0.3847 1.5723 0.2938 1.2248 1.0475 1.6522 0.4504 0.8134 0.2141 0.0220 0.2827 0.6492 0.9296 0.5313 0.3495 0.7467 1.0668 1.9003 0.5993 0.3872 0.6732 0.6179 2.0452 1.2234 2.3280 0.8064 1.2209 0.3460 0.8654 1.6743 4.1570 0.7885 0.9575 0.6324 2.7547 2.5649 1.9793 1.0874 1.3821 0.4677 1.1653 2.3493 5.3375 1.3718 1.8652 0.4600 1.2266 3.0660 9.2350 2.5089 0.6786 0.5844 0.1780 2.2402 4.2968 3.9086 8.7426 11.3982 9.7679 2.2664 1.2929 1.1950 5.8298 7.4683 1.0533 4.0711 3.7416 2.0802 0.3775 2.8823 0.5276 5.9076 0.3951 0.9155 4.4544 5.1844 8.4638 11.6990 8.2067 3.6004 5.4380 1.2588 4.0731 1.8708 10.5034 6.4428 4.8705 2.0371 6.3378 7.0824 2.6754 1.1381 14.7987 15.1669 2.7380 6.6248 2.5797 4.8590 6.4472 2.9488 12.4298 3.9645 11.2664 2.3771 2.1511 13.0402 10.5131 18.4985 3.6664 3.3410 8.3105 1.4315 1.8130 11.4492 7.8129 3.5151 3.9420 0.4883 4.9179 2.5058 1.3791 0.4043 2.0718 6.5445 9.3305 6.8478 3.7418 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0.6678 0.5550 0.7063 0.3874 0.3108 0.4610 0.5127 0.7608 0.2466 0.0458 0.7818 0.7208 0.8156 0.6680 0.5049 0.6273 0.5658 0.2383 0.2740 0.1240 0.2283 0.8569 0.4014 0.5075 0.2890 0.6188 0.6320 0.6105 0.8208 0.8533 0.3502 0.7716 0.7220 0.8404 0.8096 0.6315 0.8466 0.8513 0.7715 0.8158 0.7209 0.8319 0.8363 0.8565 0.6578 0.2186 0.8552 0.6000 0.6996 0.8561 0.7877 0.4066 0.8571 0.1349 0.4518 0.4241 0.8142 0.7970 0.6245 0.8042 0.8314 0.8554 0.6181 0.8344 0.8468 0.8338 0.3587 0.8455 0.8534 0.5548 0.7553 0.8519 0.8109 0.5020 0.0657 0.7520 0.8464 0.8551 0.8351 0.8542 0.8558 0.8522 0.8548 0.8381 0.7277 0.8142 0.8014 0.6892 0.8194 0.6708 0.7389 0.8235 0.8556 0.8554 0.6988 0.2990 0.8566 0.8216 0.8571 0.7066 0.8061 0.7288 0.8386 0.3742 0.8382 0.6820 0.7969 0.4535 0.5996 0.6859 0.3177 0.2623 0.6433 0.0306 0.3476 0.0636 0.8355 0.3040 0.2288 0.8545 0.1598 0.2849 0.4015 0.6784 0.8058 0.8376 0.5020 0.7266 0.2617 0.8567 0.5459 0.2879 0.7541 0.6389 0.8564 0.7193 0.3852 0.5048 0.3239 0.2384 0.3277 0.4199 0.4424 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 6 6 6 6 7 6 8 6 7 1 6 6 6 6 6 6 6 6 1 6 1 6 6 6 6 6 6 8 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 15.99491 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 9331.6794 16656.7777 22371.7021 0.99997 0.00678 -0.00224 -0.00676 0.99992 0.01093 0.00231 -0.01091 0.99994 1 0.00928 0.00520 0.00387 0.19340 0.10835 0.08067 17.28 26.85 39.40 50.31 69.07 87.43 104.35 112.25 124.73 148.51 172.72 206.15 218.12 229.05 267.75 281.68 306.16 325.51 341.80 363.84 379.02 394.47 407.93 445.18 454.60 474.55 483.47 490.00 532.66 539.95 577.13 600.10 605.55 643.47 668.93 671.31 713.33 716.13 742.15 755.93 788.27 811.41 825.84 871.18 879.59 892.49 952.99 967.44 1019.81 1071.09 1091.89 1097.86 1142.97 1147.08 1210.60 1234.23 1244.08 1273.39 1298.94 1319.50 1334.87 1376.03 1379.78 1408.02 1419.96 1429.52 1432.63 1467.32 1490.06 1511.17 1527.59 1542.40 1563.42 1575.90 1580.64 1615.63 1623.55 1627.52 1640.25 1653.81 1672.60 1678.98 1690.12 1734.42 1755.39 1769.87 1779.61 1791.80 1808.88 1840.64 1859.27 1859.78 1871.28 1889.40 1901.31 1909.76 1937.93 1941.30 1970.13 1980.67 1997.13 2000.93 2025.21 2042.29 2044.35 2049.49 2080.99 2090.85 2105.77 2114.51 2134.73 2150.67 2166.51 2170.46 2179.34 2189.53 2192.73 2193.19 2211.06 2216.66 2224.05 2244.32 2254.65 2260.02 2264.54 2292.12 2321.36 2338.36 2343.24 2348.94 2350.70 2352.70 2353.26 2355.60 2363.08 2364.45 2365.19 2365.58 2371.80 2380.46 2382.47 2383.72 2384.60 2456.28 2508.55 2580.04 2602.99 2771.37 4562.42 4593.09 4593.61 4597.87 4599.67 4612.38 4627.34 4628.90 4629.75 4634.28 4635.43 4658.83 4659.64 4683.76 4686.83 4696.01 4699.43 4702.82 4706.33 4717.85 4726.15 4727.10 4730.61 4766.23 4783.82 4819.07 4832.51 4839.56 4873.27 4890.56 4979.82 5218.04 5553.76 5860.77 5882.47 0.601890 0.628558 0.629503 0.542491 -1261.048325 -1261.021656 -1261.020712 -1261.107724 2.918397D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE CCCCNC(=O)C[NH+]1CC[C@]2(CCCC[C@@H]2[C@@H]1c3ccc(c(c3)OC)O)O C06264310 RHF 6-31G(d) (6D,10F) C1 391.259683 |X|Y|Z| 65.008101 92.632032 34.508977 59.231616 16 6 7 15 1 |36.858105| |12.467921|36.858105| |7.486514|12.449463|36.858105| |4.881188|7.510761|12.478742|36.858105| |3.782332|4.952583|7.643119|13.008595|53.358707| |3.290877|4.065743|5.722128|7.752431|19.521030|36.858105| |3.267974|4.007225|5.285173|6.694203|11.492717|15.784107|73.516695| |2.711537|3.156076|4.162044|4.989830|10.691656|12.462187|14.383923|36.858105| |2.363477|2.695644|3.348246|3.896870|7.121293|7.812369|12.964345|12.830818|53.358707| |2.496057|2.847755|3.529164|4.046071|7.069546|8.120277|16.421454|9.618001|25.600784|0.500000| |2.101589|2.316924|2.807062|3.087139|5.329171|5.103179|8.605599|7.663938|17.305855|0.258594|36.858105| |1.896392|2.067238|2.422298|2.630654|4.283418|3.967392|7.256461|5.007086|10.485067|0.203039|12.533873|36.858105| |1.759071|1.936351|2.229439|2.478116|3.973648|3.594979|6.616712|4.333990|8.763598|0.165343|7.551902|12.437677|36.858105| |1.605074|1.746075|1.964080|2.145904|3.313665|2.906987|5.491371|3.280577|5.987942|0.122136|4.904270|7.517247|12.416891|36.858105| |1.492768|1.630016|1.807219|1.992616|3.028848|2.589752|4.864725|2.842676|4.923675|0.099228|3.762454|4.881540|7.487517|12.435169|36.858105| |1.578026|1.748032|1.932788|2.175186|3.287141|2.816428|5.367931|2.997310|5.163285|0.105146|3.621073|4.348559|6.397910|7.534287|12.450437|36.858105| |1.726769|1.943275|2.188786|2.530527|3.938552|3.439393|6.433361|3.744672|6.668752|0.129698|4.378979|4.904433|7.484740|6.457095|7.522033|12.437732|36.858105| |1.905282|2.145692|2.480331|2.859518|4.613381|4.288640|8.115938|4.931125|10.347594|0.199164|6.537514|7.597365|12.364227|7.612250|6.468987|7.558059|12.416069|36.858105| |1.990182|2.240615|2.576129|2.944282|4.637715|4.381954|8.927163|4.689118|9.567319|0.217420|5.847042|7.065106|9.080809|7.237188|5.951697|7.097661|8.967126|17.478556|0.500000| |2.145048|2.471438|2.953120|3.556141|6.148146|6.042761|10.592749|7.490186|16.747791|0.259568|7.444409|6.339626|7.223346|4.835921|4.283754|4.888314|7.468794|12.284073|0.251867|36.858105| |2.307123|2.715434|3.238900|4.048347|6.863675|6.881147|13.051376|6.977195|12.601315|0.246489|5.646623|5.025499|5.511808|4.180781|3.846245|4.615245|6.719998|9.063023|0.239278|17.667455|0.500000| |2.026622|2.337433|2.770688|3.373023|5.856543|5.119674|8.161041|6.455097|10.129280|0.158584|5.701065|4.707012|5.378314|3.885652|3.688857|4.148305|6.173351|7.119452|0.151746|12.542433|0.253260|36.858105| |1.831403|2.067826|2.422752|2.836779|4.811274|4.008841|6.372484|5.210428|7.870747|0.125268|5.416206|4.506673|5.130722|3.743595|3.570023|3.756371|5.162119|5.653827|0.121443|7.368634|0.155696|13.753128|36.858105| |1.731008|1.948169|2.249442|2.620777|4.328810|3.390364|5.353764|4.137192|5.704834|0.096420|3.975855|3.413677|3.774820|2.996511|2.956671|3.111207|4.008610|4.070152|0.093334|4.956452|0.117739|7.905695|13.716872|36.858105| |1.778457|2.026370|2.319139|2.758076|4.476588|3.362659|5.285232|3.841019|5.050438|0.088284|3.340300|2.901533|3.174244|2.612220|2.622140|2.850277|3.633097|3.576081|0.085127|4.415939|0.113296|6.806322|7.921964|13.833025|36.858105| |1.955227|2.278493|2.618223|3.244919|5.280980|3.940215|6.179922|4.258640|5.513162|0.097806|3.396516|2.948314|3.227755|2.657927|2.669013|3.014753|3.946886|3.875582|0.093858|5.053213|0.138666|7.860719|6.864782|7.944293|13.603156|36.858105| |2.105550|2.479458|2.907935|3.691819|6.257568|5.033114|7.927659|5.476019|7.393444|0.128317|4.172187|3.567509|3.952470|3.132156|3.086653|3.578136|5.010468|5.148256|0.122252|7.683347|0.216915|13.564278|7.955206|6.906933|7.933217|13.838074|36.858105| |1.944991|2.278959|2.555052|3.172099|4.882413|3.459893|5.513883|3.507825|4.452343|0.082228|2.781334|2.466044|2.660444|2.274813|2.307600|2.611220|3.256259|3.144041|0.079218|3.880870|0.111695|5.153934|4.622373|5.316683|8.240722|14.104987|7.840552|73.516695| |2.058422|2.455096|2.699487|3.429658|5.016434|3.504485|5.752362|3.323533|4.238457|0.080980|2.594936|2.340287|2.516751|2.193654|2.234579|2.580360|3.168129|3.036288|0.079003|3.687185|0.112532|4.455367|3.778082|3.987017|5.262120|7.971806|6.625114|24.095365|36.858105| |1.651984|1.863358|2.094452|2.441631|3.832124|2.797825|4.446418|3.103108|4.034288|0.072499|2.744959|2.433129|2.624636|2.236486|2.265157|2.429904|2.953159|2.871246|0.070205|3.371977|0.088556|4.607506|5.261961|8.114904|14.261371|8.007059|5.254835|12.818948|4.720116|73.516695| |1.642294|1.802650|2.068981|2.301570|3.706492|3.228978|5.671704|3.996776|7.321778|0.128884|6.527835|7.981649|13.511516|7.886325|6.431345|5.412932|6.504953|7.958480|0.160866|6.165743|0.129585|5.638302|6.304121|4.540313|3.574734|3.435422|4.031538|4.935040|2.537452|5.229494|73.516695| |17.544394|8.773634|6.780560|4.506200|4.984525|3.144538|5.386148|2.665595|3.122970|0.066351|2.066699|1.848617|1.707628|1.551856|1.441387|1.513160|1.658984|1.831482|0.052598|2.069256|0.061007|1.980745|1.811885|1.725318|1.770353|1.926106|2.051288|3.405220|2.000361|2.941776|2.862167|0.500000| |17.569744|8.793223|5.465089|4.055631|4.359761|2.835708|5.065508|2.376511|2.875499|0.061840|1.892057|1.730569|1.621954|1.495108|1.402074|1.484357|1.611153|1.755202|0.050945|1.951616|0.058323|1.853120|1.681950|1.600001|1.650492|1.811308|1.934413|3.233899|1.938000|2.746520|2.699362|0.301902|0.500000| |17.545647|8.775995|6.782863|4.509530|4.978338|3.320503|6.006907|2.748954|3.305181|0.072256|2.175024|1.975308|1.811927|1.660101|1.531035|1.609719|1.750177|1.949227|0.057076|2.172822|0.064705|2.018265|1.824300|1.706591|1.733316|1.896407|2.063665|3.312224|1.959781|2.846511|2.979825|0.301467|0.301897|0.500000| |8.861223|17.519665|8.858466|6.915013|6.282732|3.991750|7.383743|3.055924|3.659363|0.080169|2.291030|2.077995|1.963913|1.786213|1.674863|1.812166|2.003705|2.199985|0.064647|2.505273|0.077714|2.334020|2.042717|1.911794|1.989080|2.256063|2.482186|4.016025|2.474096|3.238016|3.217523|0.172958|0.213116|0.210850|0.500000| |8.861643|17.514893|8.851524|6.902826|6.294302|3.697814|6.317954|2.943049|3.417822|0.072362|2.166081|1.932779|1.833800|1.654170|1.560164|1.678412|1.870882|2.035696|0.058381|2.351015|0.071574|2.276811|2.025333|1.937926|2.045114|2.306119|2.460811|4.183853|2.556735|3.379140|3.071643|0.210764|0.213176|0.172982|0.303721|0.500000| |6.864482|8.838933|17.508283|8.869088|9.534473|5.150700|7.986643|4.068710|4.352054|0.091121|2.752329|2.342935|2.142330|1.879579|1.727063|1.826825|2.068704|2.341442|0.066485|2.791365|0.082820|2.682714|2.399041|2.255194|2.319811|2.571837|2.796958|4.459625|2.591059|3.759691|3.589835|0.203522|0.140399|0.168827|0.173574|0.211551|0.500000| |6.858794|8.834841|17.530280|8.898059|9.496711|6.054699|10.574061|4.385294|4.889539|0.108506|3.024497|2.617609|2.359372|2.081371|1.887463|2.004172|2.253738|2.603220|0.076270|3.062172|0.092838|2.778533|2.428538|2.214520|2.239144|2.503303|2.829232|4.258421|2.505563|3.568184|3.830198|0.168683|0.140320|0.203360|0.211627|0.173488|0.302851|0.500000| |4.520052|6.814012|8.819435|17.642490|12.577304|7.398829|13.472403|4.671498|5.326364|0.116691|3.050002|2.670690|2.552500|2.233429|2.085877|2.313416|2.683343|3.012675|0.088105|3.690728|0.121623|3.387456|2.790059|2.547002|2.678025|3.196180|3.725235|5.561852|3.488734|4.190909|4.142100|0.110950|0.108276|0.119470|0.205566|0.169636|0.173564|0.212925|0.500000| |4.528354|6.851485|8.810037|17.586416|12.574591|5.875707|9.013737|4.272997|4.635522|0.095511|2.762144|2.374528|2.279145|1.986124|1.873009|2.050273|2.383636|2.621592|0.073785|3.235482|0.101194|3.211393|2.739349|2.604413|2.815729|3.340535|3.648760|6.038273|3.740584|4.506939|3.834794|0.119354|0.108577|0.111157|0.171296|0.206635|0.210932|0.173693|0.302743|0.500000| |3.511947|4.408119|6.451839|8.984331|26.028277|9.493221|10.852468|7.539814|6.599279|0.126733|3.814478|3.011612|2.794198|2.320110|2.128227|2.282235|2.733965|3.165379|0.086120|4.204198|0.123874|4.272802|3.652085|3.375260|3.511986|4.050897|4.576410|6.654014|3.696701|5.386141|4.766506|0.098011|0.083243|0.093099|0.110565|0.118987|0.188269|0.159306|0.180748|0.225043|0.500000| |2.526986|2.942495|3.787728|4.628082|9.734169|8.681986|10.646321|17.689085|12.298413|0.184934|6.478189|4.414057|4.061722|3.081284|2.748580|2.907661|3.692580|4.605215|0.115879|7.102754|0.177457|7.664737|6.346681|5.110611|4.745522|5.216484|6.590423|7.314861|3.715824|6.596210|7.109965|0.069821|0.062148|0.069868|0.078460|0.078385|0.105616|0.105814|0.117932|0.117104|0.217669|0.500000| |2.766813|3.124229|4.155796|4.573200|9.147038|8.941210|11.633656|17.600549|12.390352|0.215811|7.553355|4.846413|3.938072|3.062666|2.616045|2.678458|3.210541|4.147496|0.111565|5.526342|0.141880|4.913197|4.382668|3.623204|3.326731|3.533497|4.237194|5.336698|2.839961|4.953441|6.520283|0.076724|0.066746|0.078879|0.082495|0.080045|0.116996|0.125096|0.115702|0.108616|0.189098|0.301091|0.500000| |1.974058|2.173398|2.613196|2.889940|4.994737|4.515339|7.293703|6.859132|12.369850|0.181312|17.673301|8.784454|6.832345|4.496927|3.623110|3.458693|4.239588|5.832229|0.135992|6.818697|0.140811|6.203439|6.709591|4.757388|3.771627|3.664585|4.370005|5.217483|2.655251|5.450141|12.887307|0.054429|0.049599|0.056118|0.059226|0.057258|0.072340|0.076452|0.078187|0.073557|0.103100|0.186765|0.186434|0.500000| |2.209188|2.400175|2.938987|3.121632|5.358977|5.036200|8.406760|7.330056|12.416049|0.222132|17.619827|8.831505|5.495429|4.068917|3.185152|3.055301|3.540567|4.885509|0.130147|5.502561|0.128291|4.501275|4.328454|3.414004|2.950707|2.996656|3.562394|4.489597|2.377459|4.429592|8.683825|0.060752|0.054804|0.064139|0.065252|0.061711|0.081031|0.089621|0.084282|0.076731|0.107223|0.164798|0.242465|0.301374|0.500000| |1.763431|1.894156|2.196211|2.339715|3.750056|3.339524|6.004932|4.149904|7.623089|0.147257|8.965242|17.556987|8.826401|6.770723|4.494149|3.793088|4.061998|5.515505|0.143096|4.767009|0.109217|3.917643|3.981170|3.143518|2.655203|2.631365|3.065593|3.964526|2.102626|4.043324|12.954349|0.048093|0.044882|0.051074|0.052586|0.049367|0.059722|0.065722|0.065323|0.059268|0.074482|0.105017|0.116765|0.212622|0.214356|0.500000| |1.977567|2.147135|2.505264|2.686007|4.283720|4.012414|7.745109|4.718541|9.494080|0.217025|8.878474|17.526947|8.789422|6.980650|4.581279|4.193133|4.513815|6.773057|0.207128|5.629644|0.135206|4.078419|3.744713|2.946959|2.595610|2.695887|3.262898|4.100044|2.237496|3.920620|10.166410|0.053082|0.050103|0.057862|0.060512|0.055136|0.066423|0.076555|0.076844|0.066447|0.081815|0.111229|0.128370|0.173189|0.214924|0.303458|0.500000| |1.519033|1.634396|1.832394|1.972721|3.034512|2.620121|4.873819|2.981831|5.240404|0.105759|4.545556|6.901141|8.865352|17.497061|8.786673|5.482340|4.835962|5.526769|0.145786|4.000601|0.096550|3.381592|3.395586|2.786086|2.411782|2.404816|2.760729|3.689769|1.986778|3.729919|12.722114|0.041027|0.039356|0.043720|0.046166|0.043047|0.049150|0.053976|0.056438|0.050901|0.059662|0.078338|0.079479|0.118788|0.108752|0.203532|0.174502|0.500000| |1.663746|1.805833|2.023172|2.194123|3.345026|2.956787|5.761128|3.231571|5.865727|0.126896|4.623768|6.986991|8.855381|17.534300|8.830920|6.766146|5.672369|6.886765|0.216776|4.559849|0.115086|3.544081|3.296927|2.682353|2.397146|2.486383|2.946011|3.842787|2.122283|3.673702|10.135577|0.044385|0.043069|0.048147|0.051711|0.047158|0.053289|0.060174|0.064123|0.055891|0.064156|0.082258|0.084289|0.112418|0.110685|0.169812|0.214179|0.304120|0.500000| |1.425696|1.554236|1.723555|1.900892|2.902745|2.447792|4.492677|2.730425|4.626567|0.090433|3.606002|4.485931|6.729509|8.835038|17.547309|8.856915|6.738033|5.635573|0.135184|4.029931|0.098566|3.698729|3.766416|3.161451|2.750779|2.724796|3.077335|4.162183|2.225855|4.244852|12.555640|0.038467|0.037222|0.040422|0.044065|0.041581|0.046146|0.049631|0.054702|0.050076|0.057410|0.074982|0.070068|0.100658|0.084740|0.119003|0.111781|0.214098|0.173546|0.500000| |1.410722|1.528517|1.676209|1.827275|2.733753|2.307841|4.362071|2.485546|4.178278|0.085772|3.194842|4.072718|5.483821|8.862398|17.563584|8.821154|5.488147|4.866416|0.133114|3.495858|0.090021|3.057482|2.967893|2.536926|2.289539|2.330596|2.645409|3.658714|2.012753|3.585278|8.575414|0.037792|0.036996|0.040287|0.043755|0.040629|0.044475|0.048692|0.053236|0.047810|0.053323|0.066519|0.064451|0.085046|0.077681|0.107871|0.110655|0.211937|0.215739|0.303866|0.500000| |1.480562|1.637259|1.790131|2.012619|3.002321|2.511250|4.730363|2.640911|4.359355|0.088041|3.056387|3.522177|4.822058|5.495042|8.832099|17.564659|8.848796|5.507342|0.143382|4.060807|0.108861|3.696641|3.423833|2.956956|2.760107|2.902697|3.329348|4.555755|2.541285|4.258326|7.964189|0.039487|0.038924|0.041735|0.047161|0.044007|0.047133|0.051092|0.059361|0.053362|0.058314|0.072382|0.065932|0.082899|0.073107|0.088078|0.094141|0.123138|0.138932|0.216249|0.210767|0.500000| |1.629003|1.804336|1.982431|2.221247|3.306247|2.846497|5.590021|2.936018|5.027215|0.106830|3.450316|4.150446|5.591566|6.749180|8.847183|17.505520|8.843588|6.791598|0.209761|4.580827|0.126837|3.736549|3.295697|2.761640|2.582263|2.782231|3.320140|4.368405|2.484883|3.948846|7.940825|0.043073|0.042644|0.046390|0.052465|0.047832|0.051534|0.057500|0.066544|0.057710|0.062884|0.077468|0.073171|0.088857|0.082631|0.099778|0.117797|0.138733|0.197782|0.173903|0.215946|0.303770|0.500000| |1.642927|1.842446|2.075058|2.394517|3.752984|3.199576|5.759519|3.585686|6.143375|0.114076|4.201513|4.528124|6.774213|5.659134|6.737135|8.821786|17.595010|8.849735|0.174943|6.681781|0.158161|6.651625|6.122710|4.749124|4.156261|4.321549|5.258067|6.171647|3.247115|5.927626|12.837224|0.044200|0.042623|0.045992|0.052260|0.049689|0.055176|0.058783|0.069302|0.063526|0.073988|0.102174|0.086049|0.119841|0.094321|0.108368|0.110884|0.126462|0.131240|0.196526|0.138434|0.215091|0.173572|0.500000| |1.793584|2.043820|2.286951|2.695137|4.134298|3.566201|6.745465|3.693607|6.248771|0.124156|3.866324|4.088054|5.472200|4.851513|5.490813|8.830268|17.537008|8.832968|0.213771|7.070663|0.205194|6.082346|4.751809|3.860531|3.706793|4.260485|5.535532|6.375511|3.618934|5.360539|8.658232|0.047578|0.046618|0.050197|0.059033|0.054921|0.059440|0.064788|0.080722|0.070991|0.078792|0.101682|0.086597|0.103437|0.089493|0.095085|0.108395|0.106698|0.127319|0.138650|0.123349|0.211962|0.216097|0.303282|0.500000| |1.749394|1.947140|2.273171|2.592783|4.343273|3.672485|5.969030|4.860879|7.833004|0.124895|6.196348|5.278552|6.067990|4.239972|3.909062|3.874160|5.109881|5.850721|0.123649|6.711216|0.138001|8.903551|17.823680|8.991424|5.671945|4.957710|5.644886|6.528755|3.125650|7.586842|15.332537|0.048154|0.044655|0.048822|0.053442|0.052571|0.062698|0.064203|0.070942|0.068760|0.090941|0.153929|0.119451|0.233929|0.133026|0.132797|0.115338|0.109099|0.100316|0.117020|0.089165|0.096454|0.093209|0.168607|0.122768|0.500000| |1.605914|1.783198|2.039923|2.322807|3.766510|2.920904|4.662889|3.537127|4.884491|0.084183|3.594522|3.153711|3.443439|2.807840|2.776663|2.832544|3.483093|3.517793|0.082035|4.030656|0.096709|5.627542|8.875388|17.741815|9.022008|5.662388|4.971727|7.657799|3.341206|13.217567|7.571729|0.044702|0.041384|0.044052|0.048453|0.049314|0.057276|0.055943|0.062471|0.064218|0.081914|0.117513|0.089650|0.120876|0.087621|0.083314|0.075494|0.074297|0.069424|0.083952|0.066996|0.075552|0.069792|0.114427|0.091627|0.216104|0.500000| |2.264370|2.722352|3.180047|4.198939|6.917619|5.549473|9.066398|5.338029|7.130275|0.131928|3.870706|3.383901|3.698044|3.018051|2.978104|3.542067|4.850251|4.976507|0.125835|7.229538|0.248020|8.868805|5.654609|4.971401|5.649863|8.990085|17.739931|12.551949|7.375585|7.536837|6.362400|0.060475|0.057823|0.061474|0.076899|0.074983|0.082786|0.085419|0.122337|0.114966|0.132989|0.164397|0.114086|0.107247|0.093809|0.080172|0.089065|0.073279|0.081028|0.080458|0.071839|0.091493|0.094492|0.131888|0.158848|0.123961|0.107874|0.500000| |1.962701|2.319218|2.490659|3.080276|4.356380|2.994075|4.956981|2.836929|3.614234|0.069752|2.269883|2.067636|2.207551|1.958455|2.003497|2.285656|2.719497|2.596847|0.068245|3.050830|0.091721|3.583829|3.180945|3.423207|4.435034|5.868148|4.856820|16.961824|17.667185|7.679376|3.972137|0.053178|0.051859|0.051561|0.064771|0.068043|0.066908|0.063796|0.086436|0.094973|0.089971|0.087072|0.069114|0.064568|0.058517|0.052264|0.055172|0.049770|0.052778|0.055631|0.050732|0.063215|0.061402|0.077560|0.085003|0.075048|0.082638|0.144707|0.500000| |1.969227|2.334202|2.547313|3.200347|4.651666|3.386645|5.760590|3.209692|4.271234|0.082524|2.608343|2.406995|2.649094|2.332927|2.420793|2.873285|3.553149|3.271791|0.085317|3.866469|0.120258|4.552092|3.772037|3.850690|4.845849|7.109154|6.643027|16.447289|17.578438|7.547437|4.703348|0.052703|0.051711|0.052587|0.066387|0.066622|0.067027|0.066804|0.093223|0.094049|0.092628|0.097189|0.075860|0.073449|0.065634|0.059702|0.064176|0.058043|0.062754|0.066640|0.060454|0.079481|0.076905|0.100338|0.117188|0.087441|0.089694|0.216628|0.299676|0.500000| |2.331149|2.853489|3.174670|4.230169|6.119960|4.108601|6.635398|3.706523|4.559059|0.087962|2.719593|2.414626|2.541404|2.199684|2.198253|2.525897|3.098030|3.083816|0.081646|3.854549|0.121331|4.479879|3.678507|3.735857|4.686256|6.925921|6.599821|16.434958|17.568555|7.314735|4.468554|0.062620|0.060499|0.061183|0.079792|0.083037|0.083720|0.080411|0.119451|0.131693|0.123662|0.114195|0.087017|0.076187|0.069911|0.059846|0.064762|0.055280|0.059771|0.060115|0.055067|0.067947|0.068572|0.086068|0.097941|0.085285|0.087082|0.224847|0.300180|0.298391|0.500000| |1.672895|1.897788|2.112833|2.480785|3.820331|2.737390|4.370093|2.937668|3.780401|0.069033|2.529924|2.257870|2.426935|2.095041|2.132186|2.315973|2.791538|2.692984|0.066930|3.158245|0.085358|4.180369|4.440055|6.065330|10.096260|7.938310|5.057530|15.794723|5.496184|35.635979|4.720350|0.046466|0.043635|0.044753|0.051613|0.054270|0.059079|0.055697|0.066688|0.072710|0.083596|0.096241|0.073126|0.076839|0.064342|0.058414|0.057653|0.054399|0.054364|0.061795|0.053140|0.063819|0.059468|0.085912|0.080860|0.101401|0.151640|0.118513|0.144638|0.131859|0.127703|0.500000| 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