Version2.0
2020-02-15T21:51:11Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
29-Sep-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(cc1)C(=O)N(CC2CC2)CC(=O)N3CCc4c(ccs4)[C@@H]3COc5ccc(cc5C)C C36119215
RHF
6-31G(d)
(6D,7F)
Cc1ccc(cc1)C(=O)N(CC2CC2)CC(=O)N3CCc4c(ccs4)[C@@H]3COc5ccc(cc5C)C
C01[X(C30H34N2O3S1)]
204
C1
612
Cc1ccc(cc1)C(=O)N(CC(=O)N1CCc2c([C@@H]1COc1ccc(cc1C)C)ccs2)CC1CC1
Cc1ccc(cc1)C(=O)N(CC(=O)N1CCc2c([C@@H]1COc1ccc(cc1C)C)ccs2)CC1CC1
Cc1ccc(cc1)C(=O)N(CC2CC2)CC(=O)N3CCc4sccc4[C@@H]3COc5ccc(C)cc5C
InChIKey=LKHARSOTHWHZBH-SANMLTNESA-N
InChI=1S/C30H34N2O3S/c1-20-4-9-24(10-5-20)30(34)31(17-23-7-8-23)18-29(33)32-14-12-28-25(13-15-36-28)26(32)19-35-27-11-6-21(2)16-22(27)3/h4-6,9-11,13,15-16,23,26H,7-8,12,14,17-19H2,1-3H3/t26-/m0/s1
InChI=1/C30H34N2O3S/c1-20-4-9-24(10-5-20)30(34)31(17-23-7-8-23)18-29(33)32-14-12-28-25(13-15-36-28)26(32)19-35-27-11-6-21(2)16-22(27)3/h4-6,9-11,13,15-16,23,26H,7-8,12,14,17-19H2,1-3H3/t26-/m0/s1
Cc1ccc(cc1)C(=O)N(CC2CC2)CC(=O)N3CCc4c(ccs4)[C@@H]3COc5ccc(cc5C)C
C01[X(C30H34N2O3S1)]
204
C01
612
Cc1ccc(cc1)C(=O)N(CC(=O)N1CCc2c([C@@H]1COc1ccc(cc1C)C)ccs2)CC1CC1
Cc1ccc(cc1)C(=O)N(CC(=O)N1CCc2c([C@@H]1COc1ccc(cc1C)C)ccs2)CC1CC1
Cc1ccc(cc1)C(=O)N(CC2CC2)CC(=O)N3CCc4sccc4[C@@H]3COc5ccc(C)cc5C
InChIKey=LKHARSOTHWHZBH-SANMLTNESA-N
InChI=1S/C30H34N2O3S/c1-20-4-9-24(10-5-20)30(34)31(17-23-7-8-23)18-29(33)32-14-12-28-25(13-15-36-28)26(32)19-35-27-11-6-21(2)16-22(27)3/h4-6,9-11,13,15-16,23,26H,7-8,12,14,17-19H2,1-3H3/t26-/m0/s1
InChI=1/C30H34N2O3S/c1-20-4-9-24(10-5-20)30(34)31(17-23-7-8-23)18-29(33)32-14-12-28-25(13-15-36-28)26(32)19-35-27-11-6-21(2)16-22(27)3/h4-6,9-11,13,15-16,23,26H,7-8,12,14,17-19H2,1-3H3/t26-/m0/s1
3999.6095045472
-1886.8346614
1-A
23284.8251
134
478
612
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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.12311 0.13048 0.14060 0.14585 0.16014 0.17362 0.19038 0.21237 0.22036 0.22966 0.23398 0.23908 0.24162 0.24346 0.24974 0.26050 0.26476 0.26677 0.26815 0.27522 0.28136 0.28144 0.28515 0.29506 0.29765 0.30329 0.30570 0.30899 0.31191 0.31428 0.31596 0.31973 0.32218 0.32755 0.32970 0.33516 0.33619 0.33863 0.34245 0.34513 0.34873 0.35809 0.35872 0.36894 0.37052 0.37596 0.37835 0.38770 0.39048 0.39728 0.40000 0.40089 0.41292 0.41550 0.41969 0.42793 0.43102 0.43762 0.44474 0.44812 0.45495 0.46860 0.47474 0.47553 0.48720 0.48939 0.50163 0.50451 0.50968 0.52191 0.52560 0.53062 0.54037 0.54266 0.55158 0.55867 0.56762 0.58389 0.58723 0.61172 0.62964 0.63890 0.64217 0.66898 0.67286 0.69097 0.69445 0.70258 0.70538 0.71272 0.72197 0.72716 0.72893 0.73359 0.73629 0.73818 0.74212 0.74617 0.75394 0.75952 0.76365 0.76813 0.77337 0.77911 0.78198 0.78568 0.78826 0.79316 0.79811 0.80483 0.80879 0.81426 0.81891 0.82242 0.83111 0.83160 0.83742 0.84027 0.84202 0.84811 0.85123 0.85988 0.86105 0.87338 0.87730 0.88231 0.88637 0.89760 0.89946 0.90350 0.90727 0.91169 0.92148 0.92913 0.93118 0.93498 0.93808 0.94275 0.94395 0.95356 0.96114 0.96269 0.96743 0.97088 0.97940 0.99062 0.99245 1.00003 1.00370 1.00730 1.01378 1.01537 1.02273 1.02537 1.03790 1.04649 1.05261 1.05655 1.06154 1.07035 1.07584 1.08195 1.08403 1.08872 1.09264 1.10630 1.10921 1.11467 1.11608 1.11962 1.12343 1.12604 1.12793 1.13275 1.13437 1.13718 1.14789 1.15074 1.15455 1.15591 1.15899 1.16115 1.16357 1.17300 1.17614 1.18216 1.18291 1.18633 1.19082 1.19554 1.19955 1.20457 1.20932 1.21222 1.22053 1.22506 1.23343 1.23455 1.23739 1.24044 1.24425 1.24568 1.24969 1.25608 1.26144 1.26671 1.27007 1.27103 1.27391 1.28305 1.29564 1.30016 1.31269 1.31699 1.32519 1.32627 1.33618 1.34799 1.35242 1.36072 1.36405 1.37415 1.40003 1.40629 1.41112 1.41424 1.42139 1.43016 1.43591 1.44172 1.44571 1.45783 1.46483 1.47859 1.48610 1.49382 1.50245 1.50807 1.51864 1.53115 1.53818 1.55465 1.55552 1.56795 1.57502 1.58776 1.59927 1.62875 1.63595 1.64131 1.64556 1.66296 1.66952 1.67204 1.67532 1.68968 1.70922 1.71115 1.71470 1.72440 1.73079 1.73611 1.74240 1.74780 1.76094 1.76396 1.76956 1.78413 1.78645 1.79320 1.79729 1.80696 1.81431 1.82853 1.85595 1.87012 1.87534 1.89314 1.90214 1.93469 1.95886 1.97750 2.00291 2.02609 2.03602 2.04037 2.05829 2.06211 2.06945 2.07370 2.08116 2.09788 2.10234 2.11839 2.12188 2.13096 2.13438 2.13758 2.14879 2.15138 2.15524 2.16063 2.16398 2.16860 2.17127 2.18306 2.18417 2.18660 2.19120 2.19351 2.19990 2.20796 2.21111 2.21704 2.22014 2.22613 2.23024 2.23459 2.24520 2.25155 2.26138 2.27053 2.27812 2.28856 2.29435 2.30632 2.30842 2.31178 2.31854 2.33270 2.33941 2.34802 2.35282 2.35985 2.36965 2.39597 2.40375 2.41753 2.42127 2.42593 2.42946 2.43947 2.44881 2.45063 2.46535 2.46917 2.47636 2.48383 2.48669 2.49661 2.50091 2.51230 2.51610 2.52606 2.53380 2.54560 2.55046 2.55395 2.57138 2.57221 2.60276 2.60966 2.61423 2.62618 2.62957 2.63838 2.63973 2.65008 2.65280 2.65910 2.66047 2.66794 2.67153 2.68369 2.68767 2.69338 2.70185 2.71075 2.71862 2.72399 2.74516 2.75385 2.75594 2.76259 2.76759 2.78058 2.78798 2.79134 2.80526 2.81057 2.84283 2.86495 2.87159 2.89581 2.89668 2.92088 2.93272 2.93531 2.94157 2.95020 2.96353 2.96573 2.97881 2.99577 3.00789 3.01529 3.03334 3.04057 3.04592 3.05631 3.07111 3.07848 3.09001 3.10594 3.11042 3.12206 3.12750 3.13471 3.15450 3.15966 3.18399 3.18808 3.20010 3.20550 3.20761 3.22625 3.24398 3.28800 3.34483 3.35460 3.36219 3.40637 3.42059 3.43343 3.47175 3.49526 3.54902 3.59766 3.63498 3.64111 3.84338 3.85456 4.36629 4.43136 4.51346 4.52664 4.53443 4.54237 4.54349 4.54850 4.55442 4.56577 4.58578 4.59759 4.60193 4.62699 4.64243 4.67761 4.68537 4.69583 4.75319 4.76775 4.77912 4.80552 4.82768 4.83689 4.86513 4.88344 4.90278 4.93506 4.97243 5.00633 5.03460 5.04615 5.10064 5.13395 5.19502 5.23428
11.47903
-3.4360 -3.1433 -2.8117
5.4399
|XX|YY|ZZ|XY|XZ|YZ|
-227.3658 -220.4344 -214.7136 -20.5574 -15.8292 -6.8042
|XX|YY|ZZ|XY|XZ|YZ|
-6.5279 0.4035 6.1244 -20.5574 -15.8292 -6.8042
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-107.5234 -26.8754 -2.8852 -36.3120 -93.1555 -62.2121 -26.1989 0.6327 24.9384 -9.5953
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204
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7.6669 13.5216 17.4135 18.9466 24.3503 34.4831 36.4936 40.6884 51.3364 57.8797 58.8474 63.6657 69.5269 81.6787 93.8643 105.9222 124.7343 152.2410 162.6353 164.8871 177.6185 185.2994 194.4695 215.8886 220.9405 246.7844 258.1648 288.8576 295.7331 298.2728 305.3862 344.3083 349.8085 354.8318 360.9954 377.1709 384.5704 392.1567 405.8243 449.9241 464.5019 468.1943 484.1503 492.4328 512.8060 526.4048 535.0619 546.7332 568.7342 599.0224 609.9023 619.4908 626.6754 644.5335 652.5490 676.8573 686.4485 696.3511 700.9618 765.6736 776.3670 787.7528 795.9417 799.0533 803.5852 834.6725 842.1672 853.3724 860.3217 869.5492 891.4288 900.3314 912.2081 922.6819 942.3309 943.3938 963.7240 967.0263 974.2083 987.2970 1006.8162 1008.1916 1015.8675 1033.0415 1047.2833 1059.4928 1062.6257 1083.6261 1090.2618 1094.0305 1095.6160 1101.1859 1106.0154 1112.0002 1122.8552 1128.4951 1138.1352 1170.7028 1172.2961 1173.6126 1174.6102 1189.7892 1192.2228 1197.9805 1206.0857 1212.1834 1217.0776 1239.9519 1244.5974 1252.9303 1257.7014 1265.9221 1293.2321 1308.3748 1312.8314 1317.4135 1319.5791 1321.0197 1322.8206 1328.6239 1334.1893 1351.5854 1359.3989 1368.9822 1392.9004 1410.4775 1413.4998 1420.6437 1440.8560 1455.5445 1463.7579 1471.7626 1491.9520 1500.0825 1508.5361 1533.7184 1540.1692 1562.2292 1563.6044 1565.1895 1567.3691 1567.6406 1573.7273 1577.4848 1578.3834 1599.5512 1615.0255 1617.6923 1628.0242 1629.4745 1631.8704 1631.9532 1636.5449 1637.8297 1639.2061 1646.2665 1649.5591 1657.5097 1665.9455 1670.6564 1673.2445 1689.6156 1695.1097 1765.1134 1790.3303 1799.0514 1823.1366 1823.5444 1911.3841 1913.5711 3199.6662 3204.7082 3205.7195 3207.8142 3217.2927 3235.5671 3244.9500 3249.4884 3257.6583 3258.0580 3263.3291 3276.6569 3278.0263 3283.1102 3286.1191 3286.5218 3287.9087 3296.8911 3305.3879 3319.4186 3321.9291 3337.2592 3344.1205 3352.3548 3354.4597 3358.8354 3360.8607 3382.0082 3392.1660 3392.3419 3394.0990 3402.3920 3411.9222 3443.4105
5.3925 5.4326 1.0625 4.3852 3.8703 3.8368 5.6191 4.3664 3.4707 1.2163 3.7619 3.9043 3.4943 4.6613 5.2579 6.9194 5.1462 4.0905 4.1730 1.2144 4.7335 3.3648 4.9410 3.6656 2.8082 3.4480 4.0128 3.6896 2.8351 3.5135 4.0269 3.3386 3.1126 4.2304 3.2159 2.9183 3.7651 4.2362 4.0889 2.6035 2.6851 4.2670 3.2237 2.9288 4.1504 3.8786 4.1520 3.3840 4.3151 5.0277 3.2494 4.4169 3.0317 4.3201 3.9680 4.0196 3.9243 5.4700 4.4898 4.3779 4.2983 3.7667 3.5083 3.5032 2.3139 2.2674 1.5905 1.9800 3.9468 2.2155 2.7780 4.4347 1.6699 1.4191 4.7594 1.6648 3.2907 1.2516 2.1410 2.0117 1.3026 2.7996 3.8046 1.3353 2.5196 1.3632 2.5361 2.5073 1.8576 1.5012 1.5551 1.8465 1.7487 2.5234 2.1650 1.5255 2.4948 1.9658 1.5038 1.5420 1.5157 1.3785 2.1924 1.9242 1.4627 3.0511 1.3428 1.8919 2.5060 2.0097 1.2226 2.0205 2.2009 1.7626 1.4747 1.5941 1.7624 1.7835 1.9445 2.8452 1.5164 2.0710 2.6799 2.2208 1.3144 1.8486 2.2859 2.3567 1.4294 1.4445 1.3110 1.6784 1.6042 1.3120 1.7089 1.3307 1.7186 2.2044 1.5711 1.7634 1.2871 1.2875 1.4245 1.5628 1.9474 1.9340 2.1337 1.1206 1.0466 1.1143 1.0449 1.0463 1.1754 1.1118 1.0917 1.1527 1.2375 4.3984 1.1475 1.2733 1.4026 1.9296 2.5335 5.5981 6.2471 7.6130 5.4587 5.6418 11.8201 11.4259 1.0378 1.0378 1.0635 1.0386 1.0621 1.0707 1.1011 1.1025 1.1022 1.0696 1.0990 1.1017 1.1037 1.1023 1.0994 1.0737 1.0843 1.0832 1.0556 1.0660 1.0948 1.0989 1.0913 1.0995 1.0906 1.0908 1.0906 1.1183 1.0944 1.0918 1.0946 1.0930 1.1145 1.0990
0.0002 0.0006 0.0002 0.0009 0.0014 0.0027 0.0044 0.0043 0.0054 0.0024 0.0077 0.0093 0.0100 0.0183 0.0273 0.0457 0.0472 0.0559 0.0650 0.0195 0.0880 0.0681 0.1101 0.1007 0.0808 0.1237 0.1576 0.1814 0.1461 0.1842 0.2213 0.2332 0.2244 0.3138 0.2469 0.2446 0.3281 0.3838 0.3968 0.3105 0.3413 0.5511 0.4452 0.4184 0.6431 0.6332 0.7003 0.5960 0.8224 1.0629 0.7121 0.9987 0.7015 1.0574 0.9955 1.0850 1.0895 1.5628 1.2998 1.5122 1.5264 1.3772 1.3095 1.3178 0.8804 0.9307 0.6646 0.8496 1.7212 0.9870 1.3006 2.1180 0.8187 0.7118 2.4900 0.8730 1.8007 0.6896 1.1972 1.1553 0.7780 1.6766 2.3133 0.8396 1.6282 0.9016 1.6872 1.7347 1.3009 1.0586 1.0998 1.3192 1.2604 1.8385 1.6083 1.1446 1.9041 1.5873 1.2176 1.2513 1.2321 1.1497 1.8360 1.6270 1.2536 2.6415 1.1719 1.7138 2.2871 1.8588 1.1395 1.9078 2.1687 1.7778 1.4976 1.6301 1.8081 1.8338 2.0047 2.9592 1.5904 2.2290 2.9179 2.4522 1.5025 2.1668 2.6910 2.8024 1.7484 1.8030 1.6549 2.1420 2.1038 1.7395 2.2912 1.8443 2.4020 3.1698 2.2632 2.5453 1.8630 1.8642 2.0785 2.2913 2.8585 2.9154 3.2791 1.7277 1.6344 1.7431 1.6395 1.6418 1.8548 1.7572 1.7283 1.8406 1.9840 7.1196 1.8763 2.0939 2.3137 3.2456 4.2891 10.2762 11.7977 14.5176 10.6900 11.0536 25.4430 24.6508 6.2603 6.2795 6.4393 6.2966 6.4776 6.6045 6.8312 6.8592 6.8919 6.6896 6.8957 6.9690 6.9873 7.0005 6.9947 6.8332 6.9064 6.9368 6.7950 6.9205 7.1182 7.2112 7.1906 7.2800 7.2301 7.2509 7.2583 7.5362 7.4193 7.4024 7.4291 7.4550 7.6444 7.6776
0.1147 0.0300 0.1009 0.0059 0.0519 0.8729 0.1172 0.7399 0.3394 0.2343 0.2861 1.0148 0.2436 0.9147 0.8813 2.8961 6.6534 2.9561 0.2089 0.2160 1.8065 3.9739 1.4811 0.2687 2.3463 4.2244 9.4176 2.0630 1.3507 3.4529 3.0371 2.7133 0.4338 2.2769 3.7159 3.3648 1.7898 1.5124 2.5514 5.5396 2.1756 3.2539 4.4930 1.5967 1.9058 0.8755 1.4891 4.2271 10.8065 13.3378 8.7071 0.5958 1.1653 23.1138 10.3084 1.5589 14.0521 12.3787 21.0046 3.9061 0.0828 2.2280 0.1566 2.3128 34.6382 36.1512 9.8976 35.4904 7.8978 8.4284 7.2135 19.1800 14.0756 34.9094 32.4619 28.1285 8.1075 7.6843 25.3149 26.1834 2.7729 2.8786 2.7346 0.0074 3.9240 1.0474 26.6699 2.1467 33.7362 3.2712 4.7698 2.8027 13.3542 76.8109 11.1545 7.4922 40.0071 27.4247 1.8487 4.9150 2.6758 16.3523 16.3639 0.6407 2.5178 6.3993 4.1044 68.1798 21.9616 21.6653 7.7081 57.4182 49.0315 7.3149 7.6548 3.0974 38.2457 1.6357 12.6175 22.4410 80.0634 138.1037 22.7076 33.6243 83.1136 391.8422 38.8893 172.6604 0.9381 30.6765 2.0286 34.7534 93.6691 17.0705 22.0730 21.9856 7.0305 2.2665 6.1832 12.1676 11.0118 7.7913 55.9636 21.5785 0.1959 288.7324 142.3561 6.3513 5.3095 2.4363 3.4518 4.6000 45.2558 4.5845 9.2624 8.4567 76.1329 15.5246 4.5329 108.3836 2.6670 108.9857 9.7551 2.7876 6.9276 1.0405 41.1624 12.3861 91.0933 672.9903 56.7951 38.2877 30.8824 36.2879 25.1508 20.3912 16.1777 33.2566 27.2109 30.5101 29.2213 24.6262 38.5690 22.9444 48.5590 11.3037 1.1423 35.9495 26.7865 16.3579 12.0041 12.3507 26.9349 29.9643 19.3083 24.5168 17.2834 15.6487 10.4791 6.6046 1.1967 14.2395 12.1740 2.0362
0.7067 1.1921 0.5391 2.6754 4.1267 0.5037 2.0009 0.8000 3.8520 1.0097 4.7234 0.4832 2.0827 1.0054 1.3885 1.1917 1.1235 0.9912 1.1265 0.3542 1.8491 0.4531 0.3743 0.6658 1.6130 1.0497 2.2389 0.0943 1.5631 2.1116 3.8742 0.5216 2.0692 1.5779 0.1585 0.1755 3.1674 4.2611 1.8738 1.0256 1.5742 2.6651 0.2264 0.3784 5.0021 2.5463 3.7480 1.7886 1.8510 1.2056 0.8729 7.5217 0.3679 1.0120 1.6376 1.4505 5.7178 6.0732 2.2719 4.3618 12.6946 0.5553 5.5212 1.0746 6.6673 7.1303 11.6524 2.9779 4.8278 23.8474 20.0408 1.5452 9.2142 0.5299 2.1375 1.8819 7.6269 2.8503 1.1229 4.5478 3.0953 8.3491 8.5510 1.0993 2.6441 2.5981 10.0991 4.0604 2.5042 2.8208 7.2852 7.0527 1.2728 3.1541 1.0135 0.6418 2.4998 2.0887 0.6571 0.1441 0.0804 1.4009 3.9242 0.1942 10.5223 1.8490 0.4655 5.1419 0.7068 10.9271 3.5213 5.0830 10.9761 1.0095 2.6678 14.5672 13.7509 12.3416 2.9857 7.2110 2.1770 3.3917 3.0988 7.0823 14.6819 24.5566 6.1368 7.4285 2.1257 1.2261 2.2672 1.4722 3.8494 1.5156 4.2391 6.1732 4.4757 1.3427 6.4568 2.1242 12.0197 13.3492 4.3996 3.3901 17.9635 14.1128 8.5592 11.2151 13.1503 18.3500 23.4834 19.4173 0.8531 8.8011 17.2996 14.9552 24.6825 64.2535 9.4221 14.9453 4.8454 3.1122 1.4057 4.4363 7.5558 4.5598 73.9470 38.9905 4.6778 28.7607 168.2596 175.3352 128.5411 140.6111 60.8376 47.5194 86.2284 104.8255 108.4318 79.6159 67.5909 66.8570 34.0985 56.8892 62.8404 75.1541 92.4726 43.7163 71.0885 158.1724 27.4123 23.1320 85.4903 77.7066 94.2327 93.2325 55.6717 86.3994 65.8264 67.4099 108.4342 85.1047 31.4261 157.7781
0.7440 0.7484 0.7465 0.7426 0.7462 0.7331 0.6696 0.6752 0.7468 0.7355 0.7025 0.6962 0.7063 0.7026 0.7499 0.6878 0.7292 0.6662 0.2138 0.7500 0.6194 0.5203 0.5098 0.6087 0.7324 0.5446 0.7315 0.5367 0.4036 0.6083 0.3689 0.7403 0.1686 0.6582 0.5552 0.5395 0.2314 0.7443 0.7107 0.6937 0.5844 0.6672 0.1130 0.7500 0.6590 0.2761 0.2065 0.7070 0.6671 0.6108 0.2331 0.4743 0.6938 0.6714 0.7498 0.4878 0.3510 0.6357 0.5468 0.5877 0.0740 0.7346 0.2573 0.6373 0.1332 0.3836 0.3590 0.7372 0.3647 0.0597 0.1252 0.2855 0.7428 0.7483 0.6673 0.1469 0.7495 0.6905 0.6407 0.2891 0.6898 0.5585 0.1440 0.5260 0.7359 0.7438 0.4593 0.3776 0.7232 0.7346 0.4137 0.4562 0.2598 0.5252 0.6718 0.7499 0.7457 0.3857 0.5835 0.7481 0.6596 0.3426 0.2596 0.2172 0.7175 0.6087 0.7035 0.0708 0.7499 0.2556 0.3253 0.7424 0.4540 0.4931 0.4424 0.3507 0.3659 0.2933 0.7197 0.2611 0.5694 0.1742 0.3494 0.2955 0.7432 0.3529 0.1947 0.0609 0.6582 0.3788 0.6689 0.3682 0.6067 0.7406 0.0821 0.6076 0.7375 0.7500 0.2354 0.7023 0.4415 0.6300 0.2837 0.2853 0.5188 0.7131 0.7243 0.7197 0.7455 0.5635 0.7495 0.7411 0.2177 0.7403 0.7090 0.6956 0.3821 0.2367 0.5222 0.6958 0.4338 0.4481 0.3331 0.7453 0.4836 0.4733 0.5041 0.6441 0.7235 0.1254 0.0532 0.0501 0.1350 0.0241 0.1113 0.2776 0.7495 0.7499 0.7371 0.1252 0.6818 0.7488 0.5565 0.7470 0.6520 0.1690 0.1407 0.5630 0.2429 0.0436 0.5942 0.6020 0.3215 0.4371 0.4194 0.3756 0.4170 0.6792 0.2545 0.4178 0.1683 0.1674 0.7491 0.2633
0.8532 0.8561 0.8549 0.8523 0.8546 0.8460 0.8021 0.8061 0.8550 0.8476 0.8253 0.8209 0.8279 0.8253 0.8571 0.8150 0.8434 0.7997 0.3523 0.8571 0.7649 0.6845 0.6753 0.7568 0.8456 0.7052 0.8449 0.6985 0.5751 0.7565 0.5390 0.8507 0.2885 0.7939 0.7140 0.7009 0.3759 0.8534 0.8309 0.8191 0.7377 0.8004 0.2031 0.8571 0.7944 0.4328 0.3423 0.8283 0.8003 0.7584 0.3781 0.6434 0.8192 0.8034 0.8570 0.6558 0.5196 0.7773 0.7070 0.7403 0.1379 0.8470 0.4093 0.7785 0.2351 0.5545 0.5283 0.8487 0.5345 0.1127 0.2225 0.4442 0.8524 0.8560 0.8005 0.2561 0.8568 0.8169 0.7810 0.4486 0.8164 0.7167 0.2517 0.6894 0.8479 0.8531 0.6295 0.5482 0.8394 0.8470 0.5853 0.6265 0.4124 0.6887 0.8037 0.8571 0.8543 0.5567 0.7370 0.8559 0.7949 0.5103 0.4122 0.3570 0.8355 0.7567 0.8259 0.1322 0.8571 0.4071 0.4909 0.8521 0.6245 0.6605 0.6134 0.5193 0.5358 0.4536 0.8370 0.4141 0.7256 0.2968 0.5179 0.4562 0.8527 0.5217 0.3260 0.1147 0.7939 0.5494 0.8016 0.5382 0.7552 0.8510 0.1518 0.7559 0.8489 0.8571 0.3810 0.8251 0.6125 0.7730 0.4421 0.4440 0.6832 0.8325 0.8401 0.8370 0.8542 0.7208 0.8568 0.8513 0.3576 0.8508 0.8297 0.8205 0.5529 0.3828 0.6861 0.8206 0.6051 0.6189 0.4997 0.8540 0.6519 0.6425 0.6703 0.7835 0.8396 0.2229 0.1010 0.0954 0.2379 0.0470 0.2004 0.4345 0.8568 0.8571 0.8487 0.2225 0.8108 0.8564 0.7150 0.8552 0.7893 0.2891 0.2466 0.7204 0.3908 0.0836 0.7454 0.7516 0.4865 0.6083 0.5910 0.5460 0.5886 0.8090 0.4058 0.5893 0.2881 0.2868 0.8566 0.4169
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70
6 6 6 6 6 6 6 6 8 7 6 6 6 6 6 6 8 7 6 6 6 6 6 6 16 6 1 6 8 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 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 1.00783 12.00000 15.99491 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 1.00783
13899.3886 29383.8213 40040.0362
0.99988 -0.01543 -0.00197 0.01542 0.99987 -0.00443 0.00204 0.00440 0.99999
1
0.00623 0.00295 0.00216
0.12984 0.06142 0.04507
11.03 19.45 25.05 27.26 35.03 49.61 52.51 58.54 73.86 83.28 84.67 91.60 100.03 117.52 135.05 152.40 179.46 219.04 234.00 237.24 255.55 266.60 279.80 310.62 317.88 355.07 371.44 415.60 425.49 429.15 439.38 495.38 503.30 510.52 519.39 542.66 553.31 564.23 583.89 647.34 668.31 673.63 696.58 708.50 737.81 757.38 769.83 786.63 818.28 861.86 877.51 891.31 901.65 927.34 938.87 973.85 987.65 1001.89 1008.53 1101.63 1117.02 1133.40 1145.18 1149.66 1156.18 1200.91 1211.69 1227.81 1237.81 1251.09 1282.57 1295.38 1312.46 1327.53 1355.80 1357.33 1386.58 1391.34 1401.67 1420.50 1448.58 1450.56 1461.61 1486.32 1506.81 1524.37 1528.88 1559.10 1568.64 1574.07 1576.35 1584.36 1591.31 1599.92 1615.54 1623.65 1637.52 1684.38 1686.67 1688.57 1690.00 1711.84 1715.34 1723.63 1735.29 1744.06 1751.10 1784.01 1790.70 1802.69 1809.55 1821.38 1860.67 1882.46 1888.87 1895.46 1898.58 1900.65 1903.24 1911.59 1919.60 1944.63 1955.87 1969.66 2004.07 2029.36 2033.71 2043.99 2073.07 2094.20 2106.02 2117.54 2146.59 2158.28 2170.45 2206.68 2215.96 2247.70 2249.68 2251.96 2255.09 2255.49 2264.24 2269.65 2270.94 2301.40 2323.66 2327.50 2342.36 2344.45 2347.90 2348.02 2354.62 2356.47 2358.45 2368.61 2373.35 2384.79 2396.92 2403.70 2407.43 2430.98 2438.88 2539.60 2575.89 2588.43 2623.09 2623.67 2750.06 2753.20 4603.61 4610.86 4612.32 4615.33 4628.97 4655.26 4668.76 4675.29 4687.04 4687.62 4695.20 4714.38 4716.35 4723.66 4727.99 4728.57 4730.57 4743.49 4755.72 4775.90 4779.52 4801.57 4811.44 4823.29 4826.32 4832.62 4835.53 4865.96 4880.57 4880.82 4883.35 4895.28 4909.00 4954.30
0.628449
0.661312
0.662256
0.556313
-1886.206213
-1886.173349
-1886.172405
-1886.278349
3.553379D-04
MUNgauss
RevisionA2.0
retrievium
15-Feb-2020
DUDE Cc1ccc(cc1)C(=O)N(CC2CC2)CC(=O)N3CCc4c(ccs4)[C@@H]3COc5ccc(cc5C)C C36119215
RHF
6-31G(d)
(6D,10F)
C1
502.229015
|X|Y|Z|
123.632833 82.919438 33.527458
70.048192
31
|36.858105|
|12.609608|36.858105|
|7.555947|13.672640|36.858105|
|5.017619|7.890475|13.799558|36.858105|
|4.416523|6.797170|7.920671|13.695683|36.858105|
|5.003846|7.884736|6.896771|7.961355|13.742946|36.858105|
|7.537165|13.733485|7.985395|6.902212|7.919870|13.729316|36.858105|
|3.275703|4.424686|5.058926|7.662014|12.656862|7.511200|5.009358|36.858105|
|2.959746|3.839116|4.498573|6.539189|8.138501|5.511019|4.119383|15.829773|73.516695|
|2.869398|3.698755|3.988607|5.323914|7.709337|6.138621|4.288797|13.985486|15.092982|53.358707|
|2.363390|2.903441|3.113029|3.934879|4.999847|4.271840|3.267027|7.845919|12.485201|17.729771|36.858105|
|2.138095|2.566727|2.811831|3.494047|4.051076|3.418229|2.767891|5.709552|9.875841|10.366166|12.582298|36.858105|
|1.869222|2.191607|2.392606|2.887705|3.214907|2.779048|2.327522|4.261242|8.038294|6.761003|7.332634|12.700403|36.858105|
|2.078340|2.475223|2.794705|3.490463|3.788127|3.098353|2.578664|5.177360|10.102591|7.709411|7.273369|12.725691|12.716793|36.858105|
|2.937740|3.732932|3.854955|4.778242|6.518268|6.020990|4.407460|7.693392|9.507659|18.031663|7.710444|5.937545|4.069937|4.446764|36.858105|
|2.805109|3.447649|3.327712|3.835580|5.114487|5.621361|4.286427|5.480766|7.436221|10.441860|5.912543|4.487670|3.402692|3.458924|12.418716|36.858105|
|2.671544|3.253760|3.110185|3.569137|4.791517|5.411141|4.103156|5.295597|7.499339|9.504698|5.953510|4.242502|3.360297|3.313468|7.996937|15.824892|73.516695|
|2.700771|3.189855|3.007547|3.293472|4.075436|4.582632|3.875888|4.076148|5.830890|6.971519|4.275921|3.609776|2.864560|2.898320|7.694575|14.038410|15.124333|53.358707|
|2.663582|3.082753|2.953218|3.174490|3.703860|3.976649|3.549755|3.619243|5.272896|5.958445|3.692219|3.372421|2.694142|2.783163|6.518470|7.607462|9.411744|17.765656|36.858105|
|2.915104|3.257969|3.001344|3.059308|3.436537|3.841207|3.710654|3.153434|4.678139|4.813706|2.973048|2.730636|2.257130|2.361020|4.754745|5.354885|7.457806|10.551461|12.474589|36.858105|
|2.681088|2.912965|2.622411|2.641208|2.980503|3.431498|3.376668|2.761454|4.183734|4.170010|2.661683|2.409869|2.042829|2.091278|3.882278|4.747175|7.188568|9.365617|7.776129|12.700975|36.858105|
|2.491262|2.737625|2.472666|2.535135|2.932528|3.410309|3.250570|2.790480|4.243896|4.286376|2.792964|2.471437|2.105494|2.112966|3.924567|5.253058|8.383043|10.608963|6.841820|7.582169|14.171258|36.858105|
|2.257020|2.406917|2.163642|2.185190|2.476330|2.863648|2.807467|2.358743|3.679859|3.530628|2.361093|2.110469|1.845992|1.838672|3.060093|3.883323|6.643611|6.785609|4.531253|5.070151|8.219673|13.203907|36.858105|
|2.239000|2.324623|2.079498|2.060096|2.277647|2.612161|2.644754|2.136563|3.360942|3.135708|2.090494|1.902283|1.676240|1.686226|2.691038|3.229342|5.441135|5.472598|3.970902|4.816586|7.700697|8.217803|14.199621|36.858105|
|2.488601|2.570912|2.297243|2.248927|2.448906|2.788499|2.872866|2.252848|3.508588|3.290702|2.147407|1.979780|1.723740|1.764453|2.891994|3.335496|5.351632|5.770352|4.656004|6.660178|10.988508|7.449534|7.461472|11.020004|388.023441|
|2.465417|2.807644|2.587878|2.751231|3.312998|3.825110|3.406384|3.283396|4.911759|5.300977|3.470863|2.958796|2.470484|2.442117|4.987494|7.905979|12.653080|17.696222|7.626995|6.327872|7.582251|12.606665|7.293114|5.076368|33.682014|36.858105|
|2.565992|2.939991|2.668582|2.834598|3.478393|4.167489|3.674794|3.423416|5.131382|5.405733|3.521288|2.905252|2.447199|2.418338|4.800792|7.733908|14.854917|12.643642|5.723018|5.104371|5.992643|9.004388|6.617625|4.672642|29.812396|17.627337|0.500000|
|2.068488|2.323225|2.195484|2.353689|2.777322|3.055890|2.723753|2.874171|4.442456|4.689451|3.312115|2.895975|2.482337|2.369337|4.173588|5.948933|10.385094|10.443598|5.687499|4.584980|5.247452|7.491303|5.946438|4.295506|27.226234|12.474167|0.252596|36.858105|
|1.931311|2.144988|2.053553|2.191455|2.519818|2.697907|2.445469|2.606139|4.065208|4.232984|3.019456|2.778188|2.397157|2.291120|3.810880|4.878093|7.899838|8.783543|5.933072|4.704150|5.201600|6.520823|5.278909|4.147822|27.629934|7.955803|0.160972|13.600196|73.516695|
|1.698954|1.866846|1.805240|1.924258|2.177234|2.290096|2.091890|2.278992|3.638558|3.650149|2.698141|2.549722|2.271141|2.130220|3.136986|3.768905|6.360049|6.111790|4.285186|3.583024|3.879414|4.573341|4.150518|3.451438|22.691999|5.178749|0.118724|7.985059|24.948937|36.858105|
|1.589681|1.745640|1.693044|1.811591|2.052760|2.150947|1.956096|2.177969|3.530741|3.466985|2.637897|2.477446|2.261094|2.076501|2.862963|3.419484|6.083940|5.172306|3.462171|2.948734|3.180079|3.774410|3.580127|2.985198|19.176233|4.389869|0.108670|6.722821|14.012892|13.808374|36.858105|
|1.425672|1.550981|1.513715|1.612878|1.799627|1.864855|1.713092|1.909793|3.145256|2.988549|2.299174|2.211704|2.071884|1.892632|2.412748|2.761770|4.917325|4.076383|2.824385|2.473685|2.632423|3.002561|2.926896|2.546821|16.529821|3.329113|0.084620|4.511224|9.226102|7.934566|13.675642|36.858105|
|1.360726|1.469701|1.439015|1.524442|1.679405|1.729888|1.605133|1.768257|2.918141|2.743450|2.091302|2.053168|1.928586|1.780884|2.226350|2.484052|4.322528|3.709532|2.682108|2.386771|2.515430|2.774965|2.711303|2.435802|16.137756|2.956075|0.074238|3.778346|8.153243|6.807887|7.887032|13.822919|36.858105|
|1.431320|1.544411|1.510263|1.594362|1.751102|1.805945|1.683069|1.826753|2.986253|2.841658|2.127867|2.099948|1.939305|1.818851|2.358305|2.621869|4.438323|4.038616|3.033743|2.702960|2.838443|3.069894|2.952263|2.683548|18.161221|3.185819|0.077640|3.997603|9.417338|7.982725|6.931708|8.027123|13.635512|36.858105|
|1.595085|1.733075|1.685304|1.781925|1.976581|2.056191|1.907280|2.051297|3.301339|3.232393|2.379214|2.316560|2.086278|1.975711|2.763489|3.148822|5.212243|5.069855|3.859053|3.355962|3.555819|3.893267|3.612425|3.205368|21.843617|4.049705|0.094391|5.247688|14.490910|13.589815|7.899855|6.849552|7.817310|13.812871|36.858105|
|1.673564|1.808486|1.756645|1.841122|2.020005|2.100828|1.973019|2.060088|3.291171|3.219106|2.308199|2.268094|2.016622|1.955191|2.810583|3.127632|5.002266|5.201526|4.328832|3.890352|4.033834|4.105422|3.711497|3.446258|25.017371|3.988408|0.091152|4.606143|12.304924|7.547858|5.023034|4.440506|4.983959|7.554915|12.625489|36.858105|
|1.228542|1.317606|1.295346|1.367290|1.490269|1.525295|1.425068|1.567839|2.618287|2.397913|1.837194|1.824257|1.746848|1.612026|1.910837|2.086617|3.654920|3.054822|2.222590|2.016531|2.107177|2.281873|2.258498|2.076238|13.851357|2.396393|0.061469|2.917332|5.979258|4.420819|4.997481|7.538124|12.606843|7.542869|4.997621|3.777265|36.858105|
|17.541631|8.849585|6.628997|4.575726|3.964514|4.322925|5.951693|3.041183|5.043914|3.585033|2.214427|2.012225|1.785928|1.983149|2.626297|2.507039|4.322379|3.253009|2.337313|2.509222|2.341577|2.212154|2.033501|2.013383|15.608578|2.207706|0.064168|1.887539|3.132324|1.567282|1.480231|1.336568|1.275200|1.332976|1.473138|1.534329|1.158427|0.500000|
|17.581441|8.834807|5.571227|4.169726|3.952177|4.737746|7.224689|3.019858|4.821733|3.702813|2.261066|2.031647|1.780443|1.948444|2.833353|2.805294|4.785261|3.747978|2.693957|3.018419|2.856350|2.653614|2.435403|2.438304|19.209401|2.573516|0.074982|2.137787|3.526630|1.738422|1.624625|1.453054|1.384817|1.457393|1.628114|1.708374|1.247790|0.301828|0.500000|
|17.549220|8.839563|6.808338|4.621757|3.958883|4.264191|5.804465|3.026669|4.877801|3.672184|2.240493|2.068560|1.811090|2.022457|2.804756|2.641251|4.396425|3.520872|2.628637|2.915432|2.635368|2.399868|2.171483|2.182362|17.621741|2.345904|0.066566|1.982557|3.343988|1.660250|1.543792|1.390566|1.337387|1.414823|1.575247|1.669526|1.210138|0.302296|0.301635|0.500000|
|7.017240|8.901040|17.696551|8.956252|5.642893|4.962743|5.663102|4.129824|6.867250|4.581770|2.739848|2.552144|2.217709|2.595968|3.260421|2.833887|4.722835|3.556113|2.615858|2.678460|2.353332|2.206788|1.957562|1.903644|14.994789|2.280158|0.064727|1.968705|3.315926|1.658526|1.558003|1.406083|1.345647|1.412511|1.564505|1.636189|1.219807|0.186049|0.140670|0.195945|0.500000|
|4.093154|5.624992|8.926567|17.732063|8.927749|5.661966|4.968711|7.165116|12.346837|6.863846|3.931707|3.662347|3.068218|3.863964|4.364908|3.431847|5.695597|4.031064|2.898505|2.749465|2.376251|2.286431|1.986067|1.877161|14.523509|2.485910|0.070391|2.181197|3.657150|1.830487|1.731199|1.554936|1.475791|1.540006|1.707563|1.761097|1.331569|0.107662|0.095946|0.108965|0.215943|0.500000|
|4.086989|5.630244|4.965694|5.653017|8.915091|17.730071|8.924219|6.914914|9.129447|8.775684|4.580389|3.501728|2.842404|3.060975|6.464804|6.974009|12.962718|7.276407|4.253432|3.985301|3.692840|3.844663|3.193141|2.823353|20.800449|4.533918|0.144454|3.536872|5.342911|2.517916|2.379016|2.033006|1.860701|1.931893|2.213841|2.229370|1.626771|0.100409|0.112910|0.098628|0.107713|0.124333|0.500000|
|6.977241|8.919218|5.660704|4.966535|5.646867|8.942133|17.705955|4.085184|6.139482|5.037115|2.934503|2.494936|2.127952|2.305334|3.897114|4.066718|7.076766|5.218031|3.465275|3.750906|3.586297|3.482558|3.067778|2.904211|22.135399|3.542417|0.108377|2.791595|4.406972|2.113800|1.977357|1.727641|1.615518|1.692926|1.921151|1.984724|1.432512|0.155031|0.221202|0.149104|0.124222|0.107784|0.216486|0.500000|
|2.230695|2.692876|2.796896|3.391973|4.283713|3.955361|3.082959|5.910667|9.270157|12.570886|17.589338|8.891091|6.211655|5.470506|7.336401|6.697546|12.736632|6.478017|3.918101|3.076304|2.814288|3.037564|2.557676|2.222578|15.954509|3.928514|0.110672|3.888103|6.161594|3.090425|3.062260|2.618587|2.335164|2.356017|2.651921|2.515455|2.023491|0.057893|0.060251|0.058703|0.068608|0.091948|0.123273|0.079071|0.500000|
|2.315364|2.833033|3.047978|3.849230|4.820211|4.107040|3.168669|7.632319|14.402251|12.582121|17.670107|8.911872|7.044315|6.882808|5.715995|4.810244|9.223402|4.917997|3.123533|2.618915|2.395330|2.523913|2.183133|1.943418|14.048577|3.077103|0.088938|2.947768|4.732826|2.414952|2.403011|2.122804|1.927232|1.938889|2.137987|2.063345|1.713723|0.061177|0.061383|0.060407|0.074879|0.107921|0.121793|0.079182|0.303772|0.500000|
|2.098299|2.495108|2.709335|3.292805|3.760450|3.252716|2.681988|4.908119|8.042291|9.046667|8.665543|17.658355|8.705495|8.683483|6.191870|4.623329|7.364192|5.262851|3.755038|2.953706|2.560257|2.599149|2.194612|1.981532|14.820602|3.102306|0.082235|3.061383|5.379831|2.773275|2.642526|2.352555|2.206363|2.288236|2.545361|2.516310|1.945383|0.054379|0.055630|0.057000|0.068671|0.094851|0.092428|0.067657|0.209624|0.172422|0.500000|
|1.720100|1.986880|2.153499|2.541167|2.778422|2.451314|2.095892|3.501906|6.453155|5.516519|5.470908|8.573173|17.706401|8.565317|3.563039|3.057896|5.310651|3.625353|2.555879|2.146371|1.948520|2.002353|1.766547|1.611526|11.785941|2.324290|0.063189|2.376675|4.165766|2.260625|2.255955|2.098166|1.971587|1.978853|2.104554|2.028861|1.799481|0.045653|0.045700|0.046641|0.056028|0.074743|0.069596|0.053748|0.140391|0.142264|0.214351|0.500000|
|1.821553|2.128749|2.303626|2.761644|3.097776|2.715763|2.275269|4.099520|8.001610|6.292068|6.887920|8.587455|17.695533|8.596822|3.708067|3.236835|5.906529|3.687513|2.494054|2.117308|1.949687|2.032212|1.801202|1.630263|11.777846|2.390315|0.066878|2.414213|4.074580|2.182205|2.209527|2.030487|1.871199|1.858495|1.987142|1.900296|1.702648|0.048694|0.048372|0.048629|0.059217|0.080769|0.078018|0.058143|0.168596|0.212921|0.172072|0.293238|0.500000|
|2.185442|2.626096|3.014387|3.847832|4.129231|3.281234|2.716488|5.813676|12.820848|7.740365|6.827960|8.628832|8.588900|17.740358|4.224843|3.325716|5.784091|3.759776|2.619392|2.269232|2.024272|2.046194|1.791906|1.647501|12.230434|2.351140|0.065707|2.249670|3.812755|1.984949|1.942101|1.769421|1.660238|1.690728|1.835243|1.818021|1.507592|0.058456|0.056453|0.058596|0.077703|0.121331|0.088785|0.066768|0.139728|0.204017|0.172154|0.170709|0.210885|0.500000|
|2.015329|2.371209|2.698505|3.308841|3.447496|2.839857|2.423202|4.395860|8.306880|6.403112|5.427875|8.597041|8.595674|17.698682|4.005763|3.126358|5.211138|3.687470|2.687080|2.302149|2.020369|2.012909|1.755535|1.626307|12.226164|2.284532|0.062099|2.215578|3.881115|2.040451|1.970571|1.811338|1.727129|1.777731|1.924030|1.927276|1.571952|0.053378|0.052295|0.055190|0.070885|0.103369|0.076811|0.060280|0.122078|0.139273|0.214040|0.210204|0.171190|0.292451|0.500000|
|2.591451|3.175282|3.325689|4.020172|4.965371|4.522205|3.581615|5.906760|8.134859|12.592060|7.367014|6.725328|4.432493|4.764016|17.563512|8.901110|11.061501|9.423747|6.684510|4.589968|3.695913|3.694669|2.903635|2.574013|19.783460|4.611037|0.117533|4.124937|7.091882|3.333031|3.002464|2.542867|2.370023|2.534262|2.978423|3.045577|2.026360|0.064931|0.069444|0.070075|0.080908|0.106973|0.131382|0.089812|0.200621|0.146252|0.223926|0.110699|0.107442|0.118334|0.122459|0.500000|
|3.388924|4.432100|4.601259|5.680076|7.585977|6.949241|5.176415|7.335721|9.023462|12.505707|5.678920|4.814725|3.498190|3.968943|17.657927|8.857875|10.940477|9.485670|6.738948|5.334232|4.095529|3.914707|3.045334|2.746171|21.756984|4.622422|0.122962|3.725124|6.183601|2.866242|2.583702|2.204920|2.066376|2.211830|2.587611|2.705886|1.787762|0.082133|0.089660|0.090744|0.105814|0.138447|0.186530|0.122685|0.145397|0.128277|0.139991|0.086557|0.088736|0.107208|0.103263|0.305093|0.500000|
|2.318676|2.624740|2.541271|2.722985|3.109562|3.270301|2.957682|3.125897|4.697692|5.137780|3.386594|3.195356|2.611724|2.636201|5.220780|5.999731|8.108985|12.486599|17.622684|8.875512|6.894279|6.390325|4.460181|3.915002|31.776017|6.939524|0.141157|6.098766|13.272477|5.233760|3.959716|3.197126|3.082159|3.608570|4.821530|5.671509|2.499129|0.057377|0.065200|0.063917|0.063695|0.070542|0.097109|0.080862|0.101771|0.079992|0.100625|0.070220|0.067015|0.068023|0.071273|0.159687|0.141914|0.500000|
|2.748910|3.243981|3.215579|3.541102|4.095603|4.163605|3.644110|4.047139|5.809700|6.761676|4.065949|3.821185|2.960564|3.143890|7.873030|7.272231|8.868780|12.400542|17.688588|8.868710|5.622251|4.979594|3.624565|3.279016|27.336777|5.591099|0.128718|4.532755|8.366692|3.676004|3.075360|2.578628|2.468933|2.764241|3.397558|3.783731|2.083253|0.066955|0.075468|0.076087|0.079100|0.090826|0.118907|0.095136|0.115488|0.093432|0.121233|0.077685|0.074594|0.081346|0.085272|0.243077|0.242414|0.303728|0.500000|
|2.704896|2.948949|2.770027|2.796332|3.032006|3.271961|3.216889|2.808102|4.252911|4.230708|2.676048|2.538090|2.127110|2.231255|4.031508|4.254764|6.126226|7.662392|8.870057|17.548097|8.878157|5.741731|4.318160|4.356774|45.052293|4.827973|0.111274|3.882566|7.487776|3.364294|2.754106|2.364086|2.334830|2.687737|3.307111|4.024207|1.990957|0.065164|0.077150|0.076887|0.070270|0.071168|0.091980|0.089472|0.076183|0.065813|0.077062|0.056874|0.055096|0.059244|0.061403|0.112864|0.125337|0.219125|0.209832|0.500000|
|3.491461|3.957882|3.549782|3.538253|3.954091|4.548123|4.546328|3.439855|5.032391|5.070635|3.018855|2.740166|2.255446|2.405977|4.945357|5.300980|7.455978|9.244459|8.822081|17.525602|8.904740|6.147246|4.441726|4.296133|41.293461|5.439345|0.133280|3.936228|6.837869|3.041459|2.598745|2.210777|2.122207|2.354922|2.837027|3.187781|1.821995|0.081185|0.100593|0.097109|0.086563|0.086075|0.126570|0.126960|0.084720|0.074585|0.080920|0.058918|0.058939|0.065173|0.065065|0.125841|0.165952|0.174013|0.217670|0.302239|0.500000|
|2.093371|2.232889|2.019610|2.052482|2.332557|2.682110|2.603528|2.255288|3.558262|3.373299|2.300601|2.046112|1.810853|1.782785|2.850072|3.629293|6.496901|6.007526|3.857861|4.049052|5.720918|8.545323|17.738396|8.946131|37.727360|6.527992|0.179329|6.047160|9.012409|4.187044|3.795393|3.093845|2.799556|2.962118|3.542796|3.451794|2.333049|0.053063|0.062542|0.055559|0.050872|0.052103|0.083970|0.078902|0.069920|0.059698|0.058610|0.048170|0.049532|0.048356|0.047026|0.075166|0.077248|0.106882|0.088401|0.097813|0.101364|0.500000|
|2.071243|2.116184|1.898020|1.868964|2.042406|2.321917|2.372835|1.920714|3.059785|2.788349|1.879716|1.722109|1.536394|1.542170|2.342192|2.750373|4.715859|4.478301|3.250201|3.827043|5.413917|5.676776|8.784464|17.790025|55.261197|4.022950|0.106393|3.598957|6.226215|3.059701|2.717524|2.378161|2.292235|2.497512|2.895109|3.074394|1.987565|0.052295|0.062816|0.056179|0.048708|0.047589|0.069127|0.072452|0.055291|0.049009|0.049595|0.041167|0.041683|0.041975|0.041405|0.062492|0.066253|0.089861|0.077008|0.099560|0.097649|0.204632|0.500000|
|1.954736|2.161043|2.025510|2.143581|2.498358|2.771099|2.522917|2.558418|4.024550|4.044271|2.882046|2.533245|2.226526|2.120422|3.446546|4.664571|8.620736|7.612858|4.432645|3.903499|4.689418|6.789998|6.458198|4.502501|26.383342|8.864295|0.221561|17.541793|16.560152|7.194531|6.820907|4.649918|3.803936|3.893845|4.878310|4.170784|2.959775|0.049904|0.056603|0.051885|0.050762|0.055222|0.088776|0.072997|0.092574|0.073218|0.073236|0.059404|0.060927|0.056472|0.055170|0.093464|0.087341|0.129835|0.101509|0.093935|0.095404|0.207432|0.107310|0.500000|
|2.029920|2.308878|2.213591|2.418672|2.892601|3.122629|2.707703|3.103173|4.814652|5.208696|3.827177|3.273088|2.797674|2.610043|4.514231|6.507580|12.219499|9.718940|5.125927|3.989695|4.247164|5.510727|4.537086|3.488059|22.772708|8.925198|0.219767|17.589467|16.496078|6.970451|6.767394|4.571424|3.704277|3.762937|4.688034|4.015659|2.894971|0.051823|0.057667|0.053798|0.055006|0.062717|0.101482|0.075836|0.131045|0.093889|0.095316|0.073966|0.076110|0.068463|0.066773|0.124623|0.106666|0.148731|0.121227|0.095156|0.098794|0.130072|0.083667|0.301035|0.500000|
|1.638726|1.810244|1.750247|1.881638|2.157399|2.275944|2.049958|2.305426|3.738445|3.682354|2.825028|2.584828|2.359123|2.150803|2.996551|3.676449|6.823675|5.387045|3.418759|2.903449|3.144432|3.830947|3.636022|2.963053|18.767029|4.686901|0.120977|7.459067|12.544436|8.901724|17.758423|8.940916|5.645202|4.985908|5.617869|4.086155|4.090584|0.042476|0.046574|0.043855|0.044493|0.049758|0.070974|0.057695|0.092821|0.072052|0.075261|0.064593|0.064892|0.056251|0.055972|0.085598|0.074092|0.104557|0.084552|0.073854|0.072268|0.109907|0.074831|0.221464|0.231906|0.500000|
|1.360367|1.477792|1.444519|1.540191|1.716148|1.774380|1.629781|1.829651|3.043386|2.840256|2.210501|2.121576|2.020544|1.829659|2.245799|2.552137|4.638093|3.669802|2.509468|2.218572|2.354261|2.680384|2.643150|2.312041|14.939267|2.982795|0.078045|3.919728|7.458516|5.659793|8.943710|17.703831|8.939191|5.672541|4.938982|3.550205|6.955695|0.035623|0.038483|0.036746|0.037335|0.041354|0.053758|0.045662|0.069891|0.057465|0.061847|0.056873|0.055657|0.047735|0.048435|0.065170|0.056923|0.077016|0.064417|0.058727|0.055956|0.078580|0.060618|0.114480|0.113669|0.217827|0.500000|
|1.366682|1.464813|1.436431|1.508702|1.639274|1.682511|1.580991|1.700651|2.792718|2.618366|1.952040|1.949354|1.811116|1.711891|2.163090|2.355542|3.964027|3.609497|2.776075|2.526941|2.624654|2.759011|2.669869|2.496679|17.216196|2.794685|0.068636|3.338792|7.609636|5.669742|4.979643|5.688655|8.915777|17.682275|9.004366|7.048189|7.035023|0.035405|0.038600|0.037733|0.037548|0.040633|0.049501|0.044112|0.059180|0.049592|0.059078|0.051591|0.048054|0.044232|0.046894|0.064663|0.057054|0.091021|0.071260|0.071210|0.061486|0.073555|0.065259|0.090288|0.087382|0.108035|0.124498|0.500000|
|1.762218|1.922667|1.884128|1.990742|2.185908|2.247873|2.092205|2.241116|3.554418|3.545401|2.530029|2.517733|2.204722|2.151088|3.160377|3.437229|5.336137|5.751787|5.082957|4.324645|4.176413|4.111962|3.524833|3.262806|24.742372|4.122188|0.093117|4.583281|12.035917|6.624033|4.570338|3.975815|4.297000|5.942382|8.843505|17.542470|3.358544|0.044696|0.049597|0.049005|0.048666|0.053050|0.065867|0.057796|0.076252|0.061901|0.079125|0.061715|0.056966|0.055054|0.059231|0.097743|0.084537|0.198073|0.125624|0.126273|0.097155|0.089682|0.079826|0.109862|0.114047|0.107166|0.090519|0.155444|0.500000|
|1.761368|1.892144|1.814139|1.881957|2.067226|2.185587|2.075940|2.072636|3.290821|3.209352|2.257047|2.180120|1.926834|1.888084|2.823612|3.207038|5.120502|5.510405|4.619671|4.408431|4.860905|4.891052|4.480205|4.222649|30.667290|4.398646|0.098937|4.871590|12.683711|6.801897|4.629214|3.977832|4.253241|5.828494|8.845950|17.571857|3.314673|0.044624|0.050385|0.048785|0.046805|0.049535|0.064576|0.058652|0.068014|0.056316|0.066422|0.053257|0.050707|0.049251|0.051515|0.083023|0.076633|0.165275|0.107813|0.126760|0.097901|0.112066|0.102708|0.124778|0.112181|0.108853|0.090571|0.150812|0.302898|0.500000|
|1.555792|1.665286|1.624111|1.692597|1.832860|1.893128|1.794691|1.864754|3.010131|2.873249|2.070468|2.061152|1.859560|1.806645|2.460937|2.670686|4.319102|4.303880|3.574377|3.330417|3.418347|3.401513|3.179155|3.056395|22.362790|3.262016|0.077018|3.663303|8.869509|5.573676|4.182133|3.983823|4.743941|7.270807|8.878553|17.580373|3.820986|0.039808|0.044042|0.043339|0.042380|0.045250|0.055247|0.050102|0.061944|0.051888|0.063295|0.052351|0.048704|0.046728|0.049865|0.073929|0.066449|0.123539|0.089822|0.098009|0.077829|0.082888|0.077826|0.095015|0.091273|0.096007|0.090584|0.225305|0.301622|0.300874|0.500000|
|1.201245|1.289203|1.275555|1.349403|1.463357|1.484869|1.386004|1.545272|2.589279|2.362953|1.819137|1.833896|1.767269|1.628213|1.877979|2.016029|3.503728|2.931841|2.161236|1.952825|2.005482|2.138806|2.087860|1.935048|13.156276|2.249594|0.057613|2.686529|5.525791|3.963096|4.285951|5.871703|8.827856|6.697247|4.582800|3.636678|17.538748|0.031490|0.033744|0.032975|0.033472|0.036697|0.043718|0.038487|0.055308|0.047043|0.054655|0.051065|0.047575|0.042076|0.044389|0.055835|0.048872|0.067587|0.057006|0.053990|0.049148|0.059164|0.051322|0.074131|0.074712|0.099520|0.151470|0.191003|0.092299|0.087022|0.104501|0.500000|
|1.192223|1.269909|1.243770|1.303728|1.413877|1.453262|1.369478|1.473602|2.461016|2.234328|1.693553|1.676731|1.602212|1.493958|1.782570|1.945559|3.401907|2.868061|2.102621|1.944739|2.051293|2.206710|2.221528|2.072145|13.761106|2.265439|0.058227|2.706770|5.524625|3.963714|4.286898|5.873281|8.827713|6.697948|4.583887|3.638089|17.538344|0.031240|0.033737|0.032683|0.032618|0.035208|0.042915|0.038401|0.051394|0.044040|0.049511|0.045651|0.043406|0.039018|0.040585|0.052155|0.046778|0.065394|0.054568|0.053670|0.048849|0.063753|0.055722|0.077227|0.073219|0.099514|0.151500|0.191153|0.088110|0.090631|0.105237|0.302281|0.500000|
|1.193916|1.281064|1.259919|1.331941|1.453835|1.487514|1.387142|1.535944|2.579919|2.341678|1.809017|1.788531|1.729945|1.584578|1.842864|2.014723|3.579372|2.905522|2.079543|1.887251|1.974468|2.154275|2.143235|1.960375|12.974877|2.286285|0.059562|2.781635|5.492709|3.953357|4.729950|7.224448|8.841505|5.563088|4.150473|3.210426|17.574749|0.031386|0.033676|0.032556|0.032951|0.036065|0.044182|0.038749|0.055487|0.047259|0.052466|0.049467|0.047255|0.041301|0.042710|0.053927|0.047697|0.063981|0.054351|0.051348|0.047818|0.062199|0.052335|0.079335|0.078002|0.113051|0.220653|0.140805|0.081013|0.080268|0.088489|0.301958|0.301940|0.500000|
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