Version2.4
2021-06-08T05:17:53Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
21-Oct-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)(C)OC(=O)[C@@]1(C[C@@H]([C@@H](N1C(=O)OCc2ccccc2)c3cnco3)C(=O)[O-])Cn4ccnc4 C12506706
RHF
6-31G(d)
(6D,7F)
CC(C)(C)OC(=O)[C@@]1(C[C@@H]([C@@H](N1C(=O)OCc2ccccc2)c3cnco3)C(=O)[O-])Cn4ccnc4
C01[X(C25H27N4O7)]
183
C1
594
[O-]C(=O)[C@H]1C[C@@](N([C@H]1c1cnco1)C(=O)OCc1ccccc1)(Cn1cncc1)C(=O)OC(C)(C)C
[O-]C(=O)[C@H]1C[C@@](N([C@H]1c1cnco1)C(=O)OCc1ccccc1)(Cn1cncc1)C(=O)OC(C)(C)C
CC(C)(C)OC(=O)[C@@]1(C[C@@H]([C@@H](N1C(=O)OCc2ccccc2)c3ocnc3)C([O-])=O)Cn4ccnc4
InChIKey=OPPQAALZQJYBNA-DMJCMNNJSA-M
InChI=1S/C25H28N4O7/c1-24(2,3)36-22(32)25(14-28-10-9-26-15-28)11-18(21(30)31)20(19-12-27-16-35-19)29(25)23(33)34-13-17-7-5-4-6-8-17/h4-10,12,15-16,18,20H,11,13-14H2,1-3H3,(H,30,31)/p-1/t18-,20+,25+/m0/s1
InChI=1/C25H28N4O7/c1-24(2,3)36-22(32)25(14-28-10-9-26-15-28)11-18(21(30)31)20(19-12-27-16-35-19)29(25)23(33)34-13-17-7-5-4-6-8-17/h4-10,12,15-16,18,20H,11,13-14H2,1-3H3,(H,30,31)/p-1/t18-,20+,25+/m0/s1/fC25H27N4O7/q-1
CC(C)(C)OC(=O)[C@@]1(C[C@@H]([C@@H](N1C(=O)OCc2ccccc2)c3cnco3)C(=O)[O-])Cn4ccnc4
C01[X(C25H27N4O7)]
183
C01
594
[O-]C(=O)[C@H]1C[C@@](N([C@H]1c1cnco1)C(=O)OCc1ccccc1)(Cn1cncc1)C(=O)OC(C)(C)C
O=C([C@]1(C[N]2[CH][N][CH]=C2)C[C@@H]([C@@H]([N]1[C](=O)OC[C]1[CH][CH][CH][CH][CH]1)C1=[CH][N]=CO1)[C]([O])[O])OC(C)(C)C
CC(C)(C)OC(=O)[C@@]1(C[C@H]([C]([O])[O])[C@@H](N1C(=O)OC[C]2[CH][CH][CH][CH][CH]2)c3ocnc3)CN4[CH][N]C=C4
InChIKey=LTZOEZHPJWKFPG-DMJCMNNJSA-N
InChI=1S/C25H27N4O7/c1-24(2,3)36-22(32)25(14-28-10-9-26-15-28)11-18(21(30)31)20(19-12-27-16-35-19)29(25)23(33)34-13-17-7-5-4-6-8-17/h4-10,12,15-16,18,20H,11,13-14H2,1-3H3/t18-,20+,25+/m0/s1
InChI=1/C25H27N4O7/c1-24(2,3)36-22(32)25(14-28-10-9-26-15-28)11-18(21(30)31)20(19-12-27-16-35-19)29(25)23(33)34-13-17-7-5-4-6-8-17/h4-10,12,15-16,18,20H,11,13-14H2,1-3H3/t18-,20+,25+/m0/s1
4241.8822409013
-1704.3400125
1-A
15278.7337
131
463
594
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0.19890 0.20705 0.26996 0.27385 0.28599 0.28831 0.29881 0.30721 0.31946 0.32479 0.32919 0.33366 0.34135 0.34467 0.36273 0.36775 0.36975 0.37547 0.37985 0.38184 0.38319 0.38747 0.39364 0.39804 0.39905 0.40113 0.40302 0.40559 0.41435 0.41887 0.42339 0.42803 0.43405 0.43663 0.44033 0.44883 0.45377 0.45931 0.46663 0.47195 0.47341 0.47705 0.48682 0.49478 0.49720 0.50044 0.50415 0.50719 0.51961 0.52583 0.53543 0.54146 0.55446 0.56298 0.56507 0.57563 0.58054 0.59274 0.59881 0.60753 0.61084 0.61929 0.62474 0.63720 0.64262 0.65119 0.66642 0.71274 0.72037 0.72489 0.73383 0.73466 0.76261 0.76872 0.77121 0.78625 0.78841 0.79309 0.79847 0.80177 0.80732 0.82119 0.82169 0.82664 0.83502 0.83796 0.84888 0.85080 0.85358 0.86356 0.87289 0.88497 0.89058 0.89252 0.89449 0.89668 0.89960 0.90526 0.90653 0.91244 0.91774 0.92263 0.92866 0.93033 0.93743 0.94633 0.95205 0.95379 0.96201 0.97334 0.98078 0.98305 0.98359 0.98907 0.99982 1.00129 1.00971 1.01621 1.02506 1.02999 1.03670 1.04372 1.05164 1.05481 1.06133 1.06235 1.06458 1.07243 1.07890 1.08289 1.08871 1.09875 1.11464 1.11709 1.12532 1.12861 1.13303 1.13972 1.14235 1.14585 1.14900 1.15579 1.15824 1.16475 1.17046 1.17340 1.17580 1.17928 1.18416 1.18641 1.19392 1.19635 1.20308 1.20519 1.21221 1.21943 1.22271 1.22966 1.23408 1.24076 1.24647 1.24758 1.25344 1.25558 1.25761 1.26385 1.26914 1.27682 1.28055 1.28434 1.28763 1.29430 1.29970 1.30157 1.30649 1.31076 1.31413 1.31849 1.32109 1.33239 1.33384 1.33996 1.34606 1.35201 1.35618 1.36003 1.36999 1.37925 1.38817 1.39989 1.41052 1.41735 1.42765 1.43334 1.44228 1.45524 1.45895 1.46159 1.47291 1.48377 1.48888 1.49376 1.49790 1.51364 1.51926 1.53308 1.54423 1.55964 1.57338 1.58145 1.59278 1.60163 1.60828 1.61643 1.62162 1.63356 1.63898 1.64960 1.66531 1.66706 1.67278 1.68694 1.70102 1.70874 1.71628 1.72745 1.73421 1.74315 1.75182 1.75457 1.76183 1.77305 1.77754 1.78826 1.79695 1.80949 1.81300 1.81512 1.82848 1.82939 1.83480 1.83969 1.84570 1.85589 1.86756 1.87799 1.88318 1.88741 1.90995 1.91200 1.92377 1.93379 1.94152 1.94849 1.95907 1.96903 1.97782 1.99897 2.01065 2.02669 2.03986 2.05088 2.07532 2.07802 2.09041 2.09675 2.10454 2.11442 2.14571 2.15205 2.15830 2.16734 2.17623 2.19014 2.19315 2.19887 2.20762 2.21236 2.22632 2.22899 2.23556 2.24355 2.24952 2.25284 2.26578 2.27283 2.28099 2.28522 2.29457 2.29671 2.30883 2.31221 2.31805 2.32555 2.33391 2.34618 2.35385 2.35582 2.35716 2.36449 2.38730 2.39714 2.40737 2.41537 2.43159 2.43738 2.43983 2.44718 2.45658 2.45861 2.46128 2.46999 2.47103 2.48303 2.48551 2.49622 2.50790 2.51487 2.52359 2.52820 2.53324 2.53649 2.54752 2.55080 2.55562 2.56648 2.57032 2.57541 2.59299 2.60114 2.61234 2.61540 2.62159 2.63005 2.64343 2.64609 2.65638 2.66630 2.66696 2.67191 2.68191 2.68855 2.69204 2.69853 2.70120 2.70317 2.70834 2.71303 2.71806 2.73132 2.74806 2.75660 2.76651 2.76902 2.77508 2.78223 2.79499 2.80360 2.80639 2.82972 2.84079 2.84869 2.86574 2.87573 2.88768 2.89673 2.91186 2.91957 2.93645 2.96055 2.98178 2.98517 2.99330 2.99699 3.01979 3.04083 3.04861 3.05977 3.06735 3.07416 3.07888 3.08463 3.09068 3.09875 3.11569 3.12545 3.12962 3.14372 3.15186 3.15371 3.16488 3.17480 3.17861 3.18968 3.20418 3.21492 3.22688 3.23923 3.25208 3.26493 3.28343 3.31424 3.31638 3.32122 3.35637 3.37914 3.38793 3.40061 3.43392 3.46988 3.48517 3.49294 3.50558 3.50977 3.51195 3.51470 3.53958 3.55358 3.58056 3.62137 3.63639 3.69821 3.73175 3.75022 3.76850 3.80835 3.89185 4.46930 4.51176 4.52760 4.55361 4.56424 4.59208 4.61036 4.63932 4.64961 4.68460 4.70200 4.71880 4.73420 4.74959 4.78086 4.81230 4.81816 4.82104 4.83695 4.84842 4.87012 4.89717 4.91632 4.91877 4.96187 5.00899 5.06895 5.08128 5.09706 5.13867 5.16827 5.21097 5.23785 5.29615 5.35609 5.46295
10.94243
6.7508 5.8440 -12.7673
15.5798
|XX|YY|ZZ|XY|XZ|YZ|
-229.6094 -230.1899 -290.0846 -8.4786 16.8923 2.5403
|XX|YY|ZZ|XY|XZ|YZ|
20.3519 19.7714 -40.1233 -8.4786 16.8923 2.5403
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
104.8289 167.5698 -266.7665 -41.3219 -25.9868 -39.4678 100.9928 52.2576 26.8474 -21.3121
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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495.18797
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|
11.5223 18.5325 24.6520 29.6527 34.4191 38.8533 48.4999 51.0133 53.4834 59.7298 77.1474 83.0874 93.7378 105.6675 110.0404 119.3846 126.8864 148.8365 162.1680 169.4051 176.8307 211.8376 219.5842 231.4755 241.7913 263.5691 267.4815 272.3907 286.7295 301.9964 313.7770 330.7470 339.6377 356.9413 363.6112 382.3124 409.3409 434.2867 437.1609 455.8654 476.5125 480.5836 491.7225 500.9174 519.8099 557.3838 593.3584 633.4390 647.9690 680.5796 689.7276 700.9873 713.3964 733.6431 748.9569 773.3159 779.8776 792.6349 819.1753 834.7235 846.6837 848.0640 852.7017 857.9286 889.0850 892.9660 914.3126 938.3338 956.6358 962.8097 966.0486 971.0922 974.2466 985.5902 994.7680 1000.3267 1007.9972 1011.2937 1012.1918 1026.7833 1034.3495 1049.7268 1060.0275 1063.6349 1074.1757 1091.5762 1093.2994 1098.7797 1101.1759 1123.3242 1126.7271 1130.5086 1147.8194 1156.1527 1167.7250 1170.9071 1183.8014 1195.8148 1205.2980 1208.7791 1223.6270 1232.1235 1236.6677 1288.4997 1290.2119 1301.7724 1303.8412 1335.6190 1339.1691 1342.5332 1352.6836 1358.5706 1363.8253 1375.4073 1382.2093 1393.1531 1397.9888 1400.7512 1406.0899 1436.5152 1439.4157 1442.1536 1476.7453 1485.0400 1489.9962 1500.1150 1513.8338 1524.7536 1532.7224 1539.9762 1543.8516 1556.3551 1558.9932 1566.1816 1583.0409 1603.8909 1618.9113 1622.2840 1635.5790 1636.8654 1638.0489 1642.7886 1646.5413 1652.8926 1667.2151 1671.3682 1675.3142 1691.8765 1729.4696 1744.2316 1788.6068 1816.7181 1825.7026 1898.2330 1914.1729 1964.5324 3208.9493 3210.4796 3222.2623 3240.2616 3265.2204 3269.8633 3272.9504 3273.8683 3284.2182 3301.0873 3306.2550 3313.2598 3318.1019 3327.5362 3330.7640 3334.2184 3349.5594 3358.5708 3359.2479 3368.4829 3377.6557 3386.9973 3435.5173 3446.6542 3470.8541 3472.3164 3476.4288
5.1213 4.3192 4.2488 5.6808 4.0956 4.6074 5.2366 9.0802 7.0546 5.5996 5.3814 5.9519 5.1843 6.0861 5.8200 6.7153 6.4950 4.3499 6.3052 5.0502 6.0301 4.6896 4.0350 1.1970 3.8853 5.4917 4.8953 1.1386 7.7951 1.1010 4.0387 3.7200 4.4754 4.2605 3.1007 2.6080 2.9507 3.9836 3.4768 2.9106 3.6238 4.0714 3.3601 3.1093 3.9353 4.0334 5.5473 4.8714 3.9255 6.2970 4.1735 4.3049 3.0003 3.6888 4.9084 2.6688 2.7964 4.6850 4.2544 3.3097 2.4439 2.7857 1.6503 3.6690 6.6961 7.6968 5.5114 4.1663 1.3399 2.2839 1.8954 2.8587 1.3628 1.5299 3.1994 3.6068 1.3906 1.6324 1.6201 5.8344 1.5213 2.6296 1.1979 3.8628 3.2094 5.2551 2.7672 2.7681 1.3853 1.4359 3.3878 2.2848 2.4241 1.3827 1.6899 2.7231 1.8800 2.7986 1.7162 2.5068 1.8226 1.7752 3.3482 4.5279 3.2863 1.5779 1.5709 1.7744 2.1103 2.2535 2.8516 1.7842 1.7419 1.8294 1.8817 2.5617 1.1587 1.9508 2.6222 1.5726 1.5935 1.8525 4.4728 1.3124 2.0801 1.5416 3.0415 1.6385 5.0734 1.7719 3.4177 1.3123 1.3520 1.7003 1.2471 3.0194 1.0487 2.1449 1.0499 1.0536 1.1379 1.0675 1.1082 1.0572 1.1330 1.0555 2.1528 3.1590 3.9993 5.8931 5.2654 5.3083 6.7182 11.8422 12.8245 12.3230 1.0431 1.0414 1.0407 1.0841 1.0585 1.1005 1.0625 1.0996 1.1012 1.0641 1.1020 1.1102 1.1040 1.0995 1.0883 1.0991 1.0863 1.1072 1.0899 1.0925 1.0962 1.0987 1.0930 1.0982 1.0986 1.1059 1.1014
0.0004 0.0009 0.0015 0.0029 0.0029 0.0041 0.0073 0.0139 0.0119 0.0118 0.0189 0.0242 0.0268 0.0400 0.0415 0.0564 0.0616 0.0568 0.0977 0.0854 0.1111 0.1240 0.1146 0.0378 0.1338 0.2248 0.2064 0.0498 0.3776 0.0592 0.2343 0.2398 0.3042 0.3198 0.2415 0.2246 0.2913 0.4427 0.3915 0.3564 0.4848 0.5540 0.4787 0.4597 0.6265 0.7383 1.1507 1.1516 0.9711 1.7185 1.1698 1.2463 0.8997 1.1698 1.6222 0.9403 1.0021 1.7342 1.6821 1.3587 1.0322 1.1804 0.7070 1.5911 3.1186 3.6160 2.7146 2.1613 0.7225 1.2474 1.0422 1.5883 0.7621 0.8756 1.8654 2.1264 0.8325 0.9836 0.9780 3.6241 0.9589 1.7072 0.7930 2.5748 2.1819 3.6893 1.9488 1.9690 0.9897 1.0675 2.5340 1.7205 1.8817 1.0890 1.3577 2.1996 1.5523 2.3579 1.4690 2.1580 1.6079 1.5878 3.0169 4.4291 3.2232 1.5754 1.5734 1.8649 2.2297 2.3931 3.0742 1.9403 1.9089 2.0390 2.1181 2.9294 1.3342 2.2552 3.0545 1.9120 1.9453 2.2700 5.7469 1.7053 2.7208 2.0440 4.1067 2.2443 7.0222 2.4758 4.7994 1.8729 1.9361 2.4573 1.8414 4.5764 1.6194 3.3259 1.6548 1.6633 1.7989 1.6974 1.7702 1.7018 1.8556 1.7372 3.5600 5.3277 7.0479 10.5634 9.9247 10.3224 13.1936 25.1410 27.6856 28.0211 6.3284 6.3244 6.3662 6.7066 6.6494 6.9325 6.7062 6.9439 6.9980 6.8319 7.0975 7.1809 7.1613 7.1730 7.1139 7.1993 7.1810 7.3582 7.2466 7.3039 7.3681 7.4259 7.6004 7.6863 7.7976 7.8563 7.8428
0.3646 0.1714 0.1401 1.5846 0.5268 0.7648 1.9847 0.9309 2.1761 1.2793 1.2297 6.9959 0.3156 3.9936 4.1191 5.7649 1.6896 2.3990 1.1218 3.0261 0.8396 0.5190 2.4783 0.3536 0.5953 16.0709 5.3090 0.3113 4.8841 0.0638 3.4294 2.3601 0.9032 11.9254 0.3838 1.0762 3.6687 4.5845 1.2051 0.5611 2.0406 7.1968 1.9765 6.5771 25.0074 12.9838 11.9475 8.5602 4.9301 0.1716 42.9692 29.7646 23.9549 30.8326 9.9782 14.4017 22.5025 41.5157 19.2406 39.1607 7.6401 16.5630 25.3951 2.4058 69.7351 40.0618 32.0479 8.0889 5.6107 12.7480 20.8743 29.2095 5.2587 0.8645 6.2534 8.2098 5.0956 0.1259 0.3913 10.9339 9.2042 23.5752 0.3032 24.5741 11.9544 3.4017 10.5110 19.9164 0.7890 2.0495 13.8858 4.8334 42.4005 0.3645 25.9342 61.0180 1.9191 14.7489 32.7468 34.7439 30.6041 0.0760 53.6041 48.1627 112.9165 45.2893 44.3405 9.3470 15.6871 181.3548 20.9561 19.2924 113.0124 11.7535 36.9958 13.5791 3.9908 40.0563 13.3649 34.4378 17.3778 57.3572 216.5788 30.5750 89.1223 42.4760 762.1477 31.9017 13.0427 30.8889 324.0726 15.3661 6.6827 20.0981 30.7864 278.4784 0.2209 22.1828 0.9280 0.1103 22.9758 5.3702 6.1052 1.0425 6.9394 11.1795 10.5906 52.3379 57.8542 39.4548 0.6486 0.0722 5.1556 429.1708 581.0099 335.0457 20.7878 12.6326 54.8293 17.9535 23.8267 21.0126 12.2944 1.7048 96.7717 14.3388 28.4191 20.1874 28.5165 5.8167 9.7740 17.0422 0.6496 5.8274 4.8201 29.6996 51.5263 16.4359 17.4958 2.0802 12.7005 4.1831 2.0623
1.5212 3.2714 3.7428 0.4750 0.9853 1.3610 1.3175 0.6380 0.5925 1.6411 5.1981 1.0579 5.2973 0.9071 1.0290 1.1287 1.0091 0.9726 0.1142 0.7175 1.3894 3.0058 0.2938 0.1327 1.8493 2.1384 0.9784 0.3184 1.7050 0.0360 0.7838 1.8198 0.5445 1.6240 0.3882 0.3852 0.9441 0.8595 1.2970 0.1188 0.9808 1.9558 2.2477 2.0450 1.2935 1.8081 2.7488 1.2128 1.4374 5.4929 1.8384 1.6233 0.6105 0.1417 0.4182 0.4171 0.3069 2.8096 6.3186 1.3026 4.1702 7.9114 2.2898 2.2734 1.8845 0.8444 1.6162 10.8280 1.0153 8.9773 11.7818 9.3792 0.4505 1.6852 3.4075 2.5025 0.8172 7.6118 6.3771 3.0982 1.2304 3.3829 0.1044 8.6420 2.5878 19.8276 4.8164 10.1483 0.4126 0.3433 2.5661 5.7140 8.7789 4.9276 3.2694 12.5343 0.2470 6.4205 10.6392 7.0747 6.0849 4.4635 5.2166 6.8651 0.2672 2.2328 7.6703 3.5667 10.2438 1.2074 7.7384 4.8658 4.5990 2.5220 6.6705 2.2306 7.1003 1.6505 2.1908 8.7572 8.4569 5.2633 3.1852 0.5711 1.2288 4.7610 8.0903 5.4944 20.0735 3.6290 0.9911 1.1028 0.6011 13.9625 0.5292 2.8841 0.5043 0.4809 24.0316 30.4300 9.6635 17.4363 4.0610 0.0664 8.5872 1.5553 1.3806 8.9475 0.8341 45.1004 9.2983 27.5877 18.3275 2.0653 0.3329 3.4154 3.2863 13.6433 307.0798 87.7961 62.1174 38.3348 50.8401 8.5640 119.1272 57.9868 50.8778 31.5800 55.9140 22.4125 40.2284 53.5313 37.7675 33.6695 111.5137 66.9702 33.9677 269.6935 99.3601 38.0096 51.2399 73.1012 105.9052
0.7327 0.7370 0.7401 0.7500 0.7488 0.7294 0.7181 0.7483 0.7445 0.6773 0.7486 0.7491 0.7375 0.6833 0.7490 0.6433 0.6512 0.7471 0.5074 0.4387 0.7360 0.7227 0.6878 0.5068 0.2316 0.3313 0.2252 0.3310 0.5441 0.7374 0.4326 0.4892 0.6490 0.7328 0.7496 0.7495 0.1878 0.2971 0.6649 0.3722 0.7032 0.3801 0.0940 0.3746 0.2412 0.3213 0.2233 0.6448 0.2248 0.7432 0.5608 0.4151 0.5435 0.7398 0.6342 0.4696 0.6759 0.4238 0.0959 0.6053 0.1133 0.1235 0.4566 0.7495 0.3165 0.5135 0.6668 0.1011 0.2498 0.0989 0.5848 0.7325 0.4158 0.7340 0.6397 0.7259 0.6494 0.7493 0.7485 0.7038 0.6761 0.7447 0.4249 0.1809 0.3432 0.1045 0.4237 0.1535 0.2029 0.6152 0.2167 0.1455 0.3070 0.7463 0.6404 0.2064 0.3600 0.7469 0.3515 0.7414 0.7086 0.7472 0.5907 0.1321 0.5250 0.7049 0.7492 0.1207 0.2280 0.7224 0.7055 0.3906 0.6783 0.7460 0.7234 0.7420 0.7376 0.6336 0.7125 0.4853 0.4833 0.7430 0.7433 0.7365 0.2572 0.6476 0.7388 0.3272 0.1569 0.7349 0.7479 0.7212 0.6499 0.3014 0.7469 0.7497 0.6612 0.7251 0.7312 0.7492 0.7049 0.7486 0.7479 0.6071 0.7442 0.5272 0.7401 0.1988 0.3532 0.1573 0.7332 0.6176 0.2148 0.2514 0.7233 0.4108 0.4589 0.1639 0.0733 0.3015 0.0410 0.7148 0.0973 0.7319 0.7491 0.0773 0.7172 0.7370 0.5279 0.6874 0.1573 0.6493 0.7135 0.7499 0.7499 0.6802 0.1763 0.1047 0.4448 0.2198 0.4069 0.1319 0.2356
0.8457 0.8486 0.8507 0.8571 0.8564 0.8435 0.8359 0.8560 0.8535 0.8076 0.8562 0.8566 0.8489 0.8119 0.8565 0.7829 0.7888 0.8553 0.6732 0.6099 0.8480 0.8390 0.8150 0.6727 0.3760 0.4978 0.3676 0.4974 0.7047 0.8489 0.6039 0.6570 0.7871 0.8458 0.8569 0.8568 0.3163 0.4581 0.7987 0.5424 0.8257 0.5508 0.1719 0.5450 0.3886 0.4863 0.3650 0.7841 0.3670 0.8527 0.7186 0.5867 0.7042 0.8505 0.7762 0.6391 0.8066 0.5953 0.1750 0.7541 0.2036 0.2199 0.6270 0.8568 0.4808 0.6786 0.8001 0.1836 0.3998 0.1800 0.7380 0.8456 0.5874 0.8466 0.7803 0.8412 0.7874 0.8567 0.8562 0.8261 0.8067 0.8537 0.5964 0.3064 0.5110 0.1892 0.5953 0.2661 0.3373 0.7618 0.3563 0.2540 0.4698 0.8547 0.7808 0.3422 0.5294 0.8551 0.5202 0.8515 0.8295 0.8553 0.7427 0.2333 0.6885 0.8269 0.8566 0.2154 0.3713 0.8388 0.8273 0.5617 0.8083 0.8545 0.8395 0.8519 0.8490 0.7757 0.8321 0.6535 0.6517 0.8526 0.8528 0.8482 0.4091 0.7861 0.8498 0.4930 0.2713 0.8472 0.8558 0.8380 0.7878 0.4632 0.8551 0.8570 0.7961 0.8407 0.8448 0.8567 0.8269 0.8563 0.8558 0.7555 0.8533 0.6904 0.8506 0.3316 0.5220 0.2719 0.8461 0.7636 0.3537 0.4017 0.8394 0.5823 0.6291 0.2817 0.1365 0.4633 0.0789 0.8337 0.1773 0.8452 0.8566 0.1436 0.8353 0.8486 0.6910 0.8147 0.2718 0.7874 0.8328 0.8571 0.8571 0.8097 0.2998 0.1896 0.6158 0.3604 0.5784 0.2331 0.3814
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 8 6 8 6 6 6 1 6 1 7 6 8 8 6 6 6 6 6 6 6 6 6 7 6 8 6 8 8 6 7 6 6 7 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
12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 14.00307 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 15.99491 15.99491 12.00000 14.00307 12.00000 12.00000 14.00307 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
14355.9152 18822.5173 21328.9867
0.99960 -0.02546 0.01194 0.02599 0.99857 -0.04672 -0.01074 0.04701 0.99884
1
0.00603 0.00460 0.00406
0.12571 0.09588 0.08461
16.58 26.66 35.47 42.66 49.52 55.90 69.78 73.40 76.95 85.94 111.00 119.54 134.87 152.03 158.32 171.77 182.56 214.14 233.32 243.74 254.42 304.79 315.93 333.04 347.88 379.22 384.85 391.91 412.54 434.51 451.46 475.87 488.66 513.56 523.16 550.06 588.95 624.84 628.98 655.89 685.60 691.45 707.48 720.71 747.89 801.95 853.71 911.38 932.28 979.20 992.36 1008.56 1026.42 1055.55 1077.58 1112.63 1122.07 1140.42 1178.61 1200.98 1218.19 1220.17 1226.85 1234.37 1279.20 1284.78 1315.49 1350.05 1376.39 1385.27 1389.93 1397.19 1401.72 1418.04 1431.25 1439.25 1450.28 1455.03 1456.32 1477.31 1488.20 1510.32 1525.14 1530.33 1545.50 1570.53 1573.01 1580.90 1584.35 1616.21 1621.11 1626.55 1651.46 1663.45 1680.10 1684.67 1703.23 1720.51 1734.15 1739.16 1760.53 1772.75 1779.29 1853.86 1856.33 1872.96 1875.94 1921.66 1926.77 1931.61 1946.21 1954.68 1962.24 1978.90 1988.69 2004.44 2011.39 2015.37 2023.05 2066.82 2071.00 2074.94 2124.71 2136.64 2143.77 2158.33 2178.07 2193.78 2205.25 2215.68 2221.26 2239.25 2243.04 2253.39 2277.64 2307.64 2329.25 2334.10 2353.23 2355.08 2356.79 2363.61 2369.01 2378.14 2398.75 2404.73 2410.40 2434.23 2488.32 2509.56 2573.41 2613.85 2626.78 2731.13 2754.07 2826.52 4616.96 4619.16 4636.12 4662.01 4697.92 4704.60 4709.05 4710.37 4725.26 4749.53 4756.96 4767.04 4774.01 4787.58 4792.23 4797.20 4819.27 4832.23 4833.21 4846.50 4859.69 4873.13 4942.94 4958.97 4993.78 4995.89 5001.81
0.542221
0.573418
0.574362
0.474614
-1703.797791
-1703.766595
-1703.765651
-1703.865399
3.345564D-04
MUNgauss
RevisionA2.1
retrievium
08-Jun-2021
DUDE CC(C)(C)OC(=O)[C@@]1(C[C@@H]([C@@H](N1C(=O)OCc2ccccc2)c3cnco3)C(=O)[O-])Cn4ccnc4 C12506706
RHF
6-31G(d)
(6D,10F)
C1
495.187975
|X|Y|Z|
84.487243 69.221515 57.869458
69.688409
25
|36.858105|
|12.474360|36.858105|
|7.501868|12.463389|36.858105|
|7.593867|12.485675|7.608288|36.858105|
|7.821540|13.191807|7.799393|8.204900|73.516695|
|6.272821|7.849440|6.385302|5.295768|25.798974|36.858105|
|6.265584|6.805052|6.389829|4.503924|15.231099|15.951756|73.516695|
|4.316997|5.056083|4.353040|4.109294|14.220437|12.442228|14.209712|36.858105|
|4.048437|4.259311|3.520544|3.631551|10.697660|7.601192|10.615741|12.276699|36.858105|
|3.255317|3.501188|2.955775|3.238807|8.327195|5.155693|7.405848|7.783427|12.481406|36.858105|
|2.835617|3.050851|2.685652|2.815574|7.020143|4.473695|6.730614|6.777291|8.901650|17.563525|0.500000|
|3.343480|3.856289|3.238049|3.739835|9.463219|5.328283|7.238184|7.713315|7.894705|12.394622|0.250879|36.858105|
|2.836962|3.254741|2.847678|3.225956|7.517161|4.248165|6.078766|5.826320|5.746844|8.767117|0.230182|17.683312|0.500000|
|3.777362|4.653348|4.008625|4.223644|12.598563|7.635817|9.463973|13.058056|8.102515|8.123622|0.194530|12.852721|0.252123|53.358707|
|3.513284|4.558721|4.230927|4.295637|11.309146|6.303854|8.408074|7.836312|5.231542|5.235797|0.136343|7.597535|0.193346|19.342976|36.858105|
|3.568720|4.743523|4.856111|4.260714|11.062327|6.434157|9.125406|6.858877|4.487002|4.172141|0.111379|5.252255|0.135430|11.495049|15.782876|73.516695|
|3.006080|3.780498|3.508146|3.872114|8.534456|4.491992|6.382647|5.300708|4.192267|4.605347|0.121647|7.008413|0.208917|11.642910|14.342694|15.244122|73.516695|
|2.679381|3.357022|3.303177|3.513169|6.985366|3.663374|5.498514|3.997854|3.241124|3.434449|0.092884|4.604764|0.136925|7.348293|8.156781|12.946206|23.847794|36.858105|
|2.323200|2.803640|2.713535|3.033485|5.634468|2.936053|4.502773|3.192242|2.771615|3.036377|0.082423|3.976754|0.123175|5.642554|5.273748|8.268055|14.249011|12.641657|36.858105|
|2.005653|2.353945|2.308798|2.490550|4.679259|2.514126|3.949273|2.762859|2.449223|2.702688|0.075481|3.367763|0.106635|4.686326|4.155178|6.747869|10.001332|7.572016|13.745487|36.858105|
|1.803496|2.074453|2.021773|2.218940|4.047459|2.166640|3.443591|2.354093|2.153085|2.386666|0.066487|2.890180|0.090817|3.880723|3.265641|5.332683|7.421329|5.019915|7.903603|13.725039|36.858105|
|1.816316|2.079885|1.999492|2.279287|4.007162|2.104429|3.336591|2.252158|2.093042|2.320174|0.063423|2.813886|0.086892|3.696657|3.046441|4.933340|6.859657|4.437233|6.836940|7.938958|13.777029|36.858105|
|2.042352|2.371152|2.245270|2.674344|4.560163|2.333756|3.650294|2.467238|2.284067|2.522036|0.067392|3.142910|0.095238|4.115972|3.414618|5.441857|7.866723|5.027344|7.906030|6.888459|7.948791|13.722570|36.858105|
|2.348619|2.814001|2.657379|3.190685|5.519899|2.782722|4.265733|2.946663|2.643767|2.899701|0.076707|3.779957|0.113749|5.109014|4.466311|6.962532|11.143631|7.575956|13.688078|7.962712|6.884347|7.935724|13.778866|36.858105|
|3.546372|4.084346|3.270437|4.311912|9.513701|4.713142|6.509544|5.562920|5.870521|7.440483|0.155517|12.710431|0.254132|10.443000|5.950737|7.880458|10.842345|4.322212|3.958686|3.251915|2.877924|2.935365|3.427765|4.108797|36.858105|
|3.088284|3.550307|2.935533|4.009453|7.577473|3.691795|5.341779|4.098318|4.160398|5.032839|0.117170|7.313905|0.192972|7.357279|4.926794|6.830552|10.131498|4.365211|4.364332|3.524009|3.207298|3.415814|4.172819|4.938795|14.275256|36.858105|
|3.191813|3.546814|2.870467|4.216353|7.095091|3.362508|4.992724|3.496461|3.637395|4.096968|0.095686|5.138007|0.130810|5.710350|3.873240|5.744145|7.499437|3.513873|3.537586|2.929898|2.750945|3.001694|3.673844|4.126608|8.566538|13.701326|53.358707|
|3.805712|4.088865|3.141147|4.761745|8.259010|3.840981|5.650584|3.893034|4.230336|4.553318|0.101915|5.359417|0.126268|6.030344|3.877186|5.822173|6.979098|3.224154|3.092406|2.596606|2.406362|2.555298|3.027309|3.428427|8.942928|9.116452|20.448724|36.858105|
|4.221885|4.609145|3.457923|4.888585|10.412849|4.921409|6.878901|5.235007|5.986846|6.462342|0.132632|7.718928|0.160191|8.156114|4.735258|6.854674|8.033858|3.497123|3.202255|2.687104|2.427471|2.501298|2.903264|3.375187|14.047149|8.816777|11.846932|14.367879|73.516695|
|2.925792|3.002092|2.525702|2.873068|6.626115|3.884524|5.912047|4.918015|7.325111|12.244876|0.249061|7.232695|0.171135|6.861882|3.780733|5.614135|6.339132|2.819645|2.622293|2.375595|2.170773|2.154860|2.335076|2.592373|6.345069|4.756548|5.651970|4.697893|11.050817|36.858105|
|2.938829|2.889348|2.436693|2.708977|6.196575|3.705340|5.873484|4.442719|6.844987|8.109181|0.186167|5.211786|0.124758|5.679824|3.235415|5.007777|5.320771|2.447029|2.269534|2.073409|1.908389|1.896608|2.044004|2.248107|4.793839|3.789556|4.797543|4.095050|9.196253|15.491033|73.516695|
|2.611880|2.718743|2.314041|2.700955|5.844789|3.301392|5.048647|4.041474|5.213457|8.111052|0.191411|6.657045|0.177205|6.083163|3.549842|5.227299|6.311467|2.833635|2.731217|2.491755|2.313972|2.323181|2.515475|2.744882|6.478314|5.328196|6.203284|4.834739|10.420440|15.487846|15.129413|73.516695|
|3.496459|3.955261|3.797061|3.250256|9.431671|7.765246|12.519874|12.272504|7.343354|5.600826|0.161517|5.274936|0.128492|10.287046|6.210085|11.258255|7.923215|3.640428|2.911693|2.621454|2.228497|2.085775|2.222879|2.609395|3.955739|3.179080|3.749602|2.963569|6.555660|3.914584|6.526484|5.899156|36.858105|
|2.797481|3.110560|2.996994|2.713756|7.043670|5.018171|8.164004|7.488557|5.961679|5.546471|0.184692|5.113179|0.136262|8.724628|5.476678|9.341365|7.694293|3.565306|2.930704|2.730058|2.320449|2.133326|2.224543|2.574807|3.694620|3.044731|3.524065|2.710501|5.873574|3.924605|6.394135|6.059614|13.148700|53.358707|
|2.484470|2.659345|2.530420|2.360882|5.819694|3.991037|6.699646|5.526348|5.414328|5.363103|0.194931|4.463804|0.121860|6.604115|4.095351|6.838256|6.224421|2.944942|2.545490|2.424690|2.118005|1.960522|2.022389|2.282052|3.324909|2.777728|3.261418|2.513085|5.379129|4.069772|6.810869|6.230864|7.506767|18.894676|36.858105|
|2.151719|2.317990|2.236039|2.112768|4.945439|3.234531|5.422551|4.227775|4.079974|4.353875|0.156316|3.901209|0.113604|5.573936|3.689657|6.172473|5.926717|2.889123|2.553201|2.508766|2.199341|2.002862|2.024825|2.256675|2.987220|2.589980|3.027293|2.277012|4.740538|3.513055|5.775530|5.691491|5.304943|11.931183|14.101503|36.858105|
|2.146804|2.372832|2.329535|2.181636|5.059903|3.258570|5.390678|4.206462|3.750401|4.000744|0.136290|3.937513|0.118129|5.893439|4.182737|7.104935|6.792963|3.377569|2.927213|2.914731|2.490063|2.213794|2.218593|2.501318|3.020605|2.663812|3.073017|2.272461|4.686753|3.176587|5.110343|5.288255|5.305981|11.766008|8.527111|13.903317|53.358707|
|2.473819|2.798687|2.762382|2.523072|6.142572|4.078242|6.621800|5.499618|4.429667|4.497999|0.147923|4.586689|0.132424|7.626715|5.492568|9.534405|8.217585|3.963945|3.238126|3.102198|2.583067|2.309368|2.363088|2.738369|3.412576|2.936422|3.360236|2.507789|5.270117|3.366568|5.384009|5.485815|7.645329|19.219605|8.774825|9.028437|20.070320|36.858105|
|17.634883|8.783478|6.864665|5.508272|12.248215|6.613078|13.625921|4.439722|4.167054|3.228423|0.079358|3.197429|0.075738|4.987517|3.367754|6.191457|5.038467|2.529005|2.181829|1.910358|1.714943|1.709291|1.895570|2.168115|3.241691|2.791915|3.837380|3.309913|6.673751|2.876584|5.236191|4.492280|3.741733|3.990849|2.611713|2.231699|3.001214|2.546554|0.500000|
|17.561405|8.835330|5.482248|6.941449|12.826835|5.804533|9.686426|4.319105|4.362399|3.527302|0.083310|3.559979|0.082706|5.212468|3.430483|5.942690|5.312878|2.612793|2.304412|1.991301|1.803995|1.830147|2.064784|2.357670|3.906223|3.358027|4.848877|4.466782|8.841617|3.266023|5.897514|5.145377|3.386294|3.762671|2.500120|2.161109|2.900557|2.429531|0.300703|0.500000|
|17.538373|8.860167|6.779403|6.962232|10.059141|4.695735|8.519047|3.484094|3.292624|2.761016|0.067966|2.852990|0.068944|4.301315|3.028062|5.520388|4.745723|2.446276|2.157039|1.874531|1.702352|1.725111|1.937904|2.202154|3.059506|2.765161|3.965673|3.394983|6.364238|2.539612|4.542587|4.112468|2.945887|3.304799|2.181099|1.921621|2.620682|2.190253|0.300668|0.300793|0.500000|
|6.711883|8.869641|17.537210|7.065270|10.063633|4.733972|8.560604|3.503430|2.975493|2.565793|0.065165|2.791673|0.069370|4.501932|3.492251|6.953475|5.401250|2.939235|2.491226|2.139454|1.901510|1.898124|2.130886|2.481297|2.881118|2.662731|3.630045|2.892662|5.457692|2.255991|3.895557|3.722113|3.123372|3.484809|2.211810|1.983575|2.806003|2.394448|0.165770|0.138524|0.197673|0.500000|
|5.489985|8.842717|17.569600|6.888944|12.932035|6.060096|10.108242|4.437763|3.444859|2.977895|0.076060|3.375125|0.083753|5.866861|4.901836|10.692148|7.161847|3.905136|3.092933|2.593007|2.230675|2.186145|2.461203|2.973706|3.360563|3.052229|3.959993|3.090665|6.045191|2.502732|4.213115|4.124420|3.940217|4.284841|2.603530|2.329597|3.377776|2.980355|0.141497|0.123474|0.138786|0.300352|0.500000|
|6.921884|8.764369|17.643944|5.512103|12.068429|6.638048|13.823856|4.423936|3.563422|2.911523|0.074507|3.078731|0.075424|5.217828|3.944207|8.173360|5.721419|3.014821|2.483370|2.157086|1.892094|1.852923|2.047327|2.394006|3.005472|2.662282|3.510067|2.831088|5.628187|2.477294|4.311809|3.983589|4.071144|4.268118|2.644689|2.310278|3.250035|2.841762|0.207582|0.141253|0.170410|0.300670|0.301096|0.500000|
|6.950677|8.823220|5.520568|17.599017|13.278406|4.978245|7.379867|4.091749|3.834330|3.492695|0.082369|4.036955|0.095238|5.826582|4.136790|6.902165|6.809399|3.366557|2.993589|2.463737|2.220948|2.309112|2.729641|3.218456|4.999725|4.660280|7.100308|6.306362|10.954627|3.182559|5.309312|5.349781|3.149352|3.640977|2.367063|2.116177|2.940026|2.469729|0.141468|0.209126|0.172641|0.142621|0.141551|0.123118|0.500000|
|5.515254|8.828173|6.994881|17.574054|13.229926|5.013967|7.427233|4.107609|3.496622|3.224471|0.078901|3.898092|0.095351|6.123598|4.919396|8.719090|8.096402|4.237196|3.582551|2.849047|2.499618|2.567782|3.067590|3.788986|4.470321|4.293958|5.900452|4.573755|8.320305|2.809367|4.608725|4.774243|3.290778|3.795586|2.392550|2.168824|3.105599|2.654959|0.123196|0.141850|0.141539|0.176772|0.208284|0.141484|0.301635|0.500000|
|6.885770|8.830911|6.885510|17.551117|10.293658|4.234943|6.835444|3.369729|3.049180|2.746769|0.067544|3.086963|0.075876|4.642110|3.497611|6.299363|5.747626|3.046371|2.701091|2.260497|2.045313|2.113783|2.461531|2.863149|3.509287|3.369804|4.937250|4.009758|7.018445|2.499249|4.253566|4.213978|2.793957|3.230263|2.095382|1.894002|2.656992|2.226634|0.140876|0.169927|0.207680|0.210705|0.167486|0.141492|0.300315|0.300348|0.500000|
|4.784718|4.776419|3.708307|4.054163|11.795093|7.560308|10.633805|8.726515|17.612118|8.892520|0.175490|6.708172|0.136906|8.944930|4.618375|7.181420|6.801942|3.024894|2.628846|2.303186|2.050239|2.026472|2.238309|2.576499|6.019572|4.274716|5.366390|4.884310|12.764631|6.986759|12.510067|9.000285|5.541677|6.128539|4.157853|3.314658|4.218841|3.580150|0.134306|0.152365|0.105184|0.087717|0.097557|0.102751|0.123058|0.104126|0.093870|0.500000|
|3.656632|3.685708|3.177533|3.117563|8.560098|6.240374|10.021872|8.675880|17.636429|8.719310|0.218792|5.666551|0.127852|7.983425|4.251158|6.846357|6.211147|2.820714|2.443448|2.208439|1.959714|1.895592|2.038147|2.319822|4.447952|3.394026|4.144771|3.482211|8.126058|6.346994|11.981624|8.117677|7.201454|8.270358|6.062233|4.319876|5.125410|4.326242|0.108716|0.107880|0.084218|0.075704|0.085558|0.092024|0.090011|0.082952|0.074893|0.304670|0.500000|
|2.488996|3.062026|3.108037|3.085985|6.329013|3.478656|5.362029|3.845673|3.085832|3.232358|0.090182|4.118165|0.123549|6.718331|7.248883|12.949611|16.530646|17.631104|8.874940|7.278761|4.762629|3.977021|4.186186|5.595946|3.683292|3.610992|4.048239|2.790314|5.431566|2.641716|4.123593|4.671697|3.740037|5.136948|3.077450|3.083983|5.105110|4.434100|0.066543|0.066859|0.063275|0.076821|0.102046|0.080946|0.081442|0.100299|0.075576|0.078604|0.076312|0.500000|
|2.890690|3.739600|3.779109|4.002400|7.509117|3.792629|5.723678|3.875862|3.111170|3.167593|0.084043|4.126926|0.115979|6.759761|7.380724|13.345966|16.567868|17.628038|8.867554|5.806179|4.270963|3.980737|4.656081|6.889593|4.053762|4.094022|4.711860|3.221810|6.117661|2.633629|4.137212|4.648863|3.492948|4.455312|2.705616|2.606694|4.060991|3.518291|0.074873|0.076942|0.073915|0.093718|0.129051|0.093151|0.102813|0.140656|0.096485|0.082521|0.075364|0.302910|0.500000|
|1.947597|2.275752|2.264050|2.349593|4.546574|2.501396|3.967997|2.779198|2.437433|2.670147|0.076095|3.254852|0.103213|4.640813|4.133526|6.898998|9.444234|7.018553|8.924936|17.703796|8.919449|5.649928|4.959014|5.653659|3.021106|3.149299|3.582814|2.391018|4.478660|2.318870|3.620065|4.269463|2.723557|3.944059|2.561439|2.701392|4.398997|3.409711|0.052130|0.053400|0.050433|0.057981|0.070776|0.059577|0.064036|0.073876|0.059319|0.062815|0.061734|0.223194|0.148927|0.500000|
|1.649144|1.873665|1.838273|1.979663|3.637941|1.973417|3.173981|2.146910|1.980047|2.188945|0.061724|2.579924|0.080884|3.463619|2.863589|4.747864|6.244286|4.095073|5.634294|8.913638|17.710264|8.916145|5.646342|4.957358|2.532718|2.769591|3.281806|2.141524|3.853894|2.008052|3.165033|3.799425|2.068888|2.967769|2.016399|2.123412|3.273377|2.444266|0.043885|0.045790|0.043367|0.048195|0.055963|0.048262|0.054974|0.061127|0.051068|0.052221|0.050678|0.113328|0.098670|0.215570|0.500000|
|1.666657|1.880765|1.808638|2.057338|3.585978|1.891224|3.027993|2.013090|1.898381|2.099154|0.057502|2.484502|0.076059|3.236769|2.609254|4.267046|5.664307|3.548186|4.932606|5.642953|8.916469|17.708950|8.900227|5.644302|2.603017|3.016639|3.713585|2.336035|4.023429|1.985516|3.134580|3.821999|1.874970|2.614663|1.789177|1.832883|2.726838|2.065141|0.043665|0.046787|0.044244|0.048068|0.054360|0.046783|0.058140|0.063466|0.053585|0.051318|0.048179|0.090510|0.090591|0.124181|0.214720|0.500000|
|2.010812|2.306685|2.163263|2.647785|4.362876|2.211127|3.475474|2.304690|2.169927|2.382842|0.063018|2.918535|0.086604|3.772351|3.046111|4.885196|6.725792|4.100714|5.634102|4.959845|5.648887|8.899125|17.714620|8.935581|3.287518|4.096527|5.192103|3.086978|5.090523|2.254383|3.535376|4.339375|2.060458|2.781005|1.875039|1.863363|2.735909|2.134787|0.051497|0.056856|0.053440|0.057662|0.065000|0.054594|0.076040|0.083421|0.068536|0.059925|0.053905|0.096288|0.109940|0.107624|0.124076|0.214480|0.500000|
|2.638713|3.219853|2.974026|3.810272|6.269528|3.044824|4.606271|3.145607|2.817131|3.042360|0.078453|4.021066|0.115713|5.465456|4.739520|7.334132|11.385301|7.037110|8.911082|5.657667|4.957621|5.645676|8.932069|17.713169|4.636642|5.740857|6.691666|4.009845|6.862362|2.719854|4.201539|5.074763|2.701978|3.531759|2.287080|2.216806|3.296332|2.689775|0.066474|0.073795|0.068668|0.077161|0.092363|0.072891|0.107626|0.129567|0.093668|0.077675|0.067776|0.141284|0.199321|0.124259|0.107594|0.124154|0.215788|0.500000|
|2.693549|3.104743|2.676271|3.479188|6.490759|3.252004|4.802564|3.646797|3.599519|4.384101|0.108362|6.258183|0.189281|6.603991|4.730539|6.601446|10.668106|4.763851|5.174487|4.154647|3.823368|4.148512|5.180298|6.086096|8.788206|17.840570|12.028130|6.133084|10.564860|4.113386|5.886283|8.391034|2.967681|3.985071|2.678159|2.565787|3.658590|2.920479|0.068551|0.079532|0.068000|0.067981|0.078645|0.067815|0.107528|0.106133|0.083252|0.099342|0.083937|0.107945|0.119243|0.099926|0.089733|0.099786|0.138183|0.186828|0.500000|
|3.948569|3.997266|3.052644|4.674479|7.585622|3.548470|5.392452|3.455205|3.795943|3.889109|0.088910|4.258004|0.101954|5.055414|3.297240|5.142440|5.815257|2.783024|2.671148|2.283430|2.138718|2.272577|2.656793|2.946059|6.083885|6.059393|12.335480|17.818484|16.550689|4.127638|6.805950|7.368503|2.696816|3.333451|2.294702|2.075788|2.797708|2.254497|0.094145|0.133469|0.099918|0.079677|0.081407|0.076690|0.176198|0.118475|0.113873|0.125034|0.089678|0.068111|0.078401|0.058868|0.053447|0.058482|0.076105|0.094619|0.128092|0.500000|
|3.515857|3.762597|3.628045|3.034179|8.517943|7.082286|13.438827|8.870583|6.907338|4.955540|0.141587|4.360728|0.106435|7.597476|4.674374|8.572745|6.378300|3.033032|2.505839|2.282815|1.979578|1.869574|1.985880|2.290224|3.460868|2.820440|3.426380|2.747478|5.998434|3.703724|6.496603|5.496739|17.663680|12.571024|7.035899|4.851446|6.171872|5.834415|0.108676|0.094458|0.082341|0.084011|0.100639|0.111859|0.081885|0.083107|0.073774|0.151492|0.218194|0.086078|0.082177|0.065597|0.051465|0.047193|0.051711|0.066055|0.072718|0.071017|0.500000|
|3.468028|4.067431|4.170422|3.318195|9.348293|7.365271|12.488626|8.816027|5.436030|4.436367|0.125769|4.535496|0.113982|9.035032|6.476026|13.720432|8.087171|3.894293|3.019582|2.710565|2.276164|2.114026|2.250472|2.664728|3.590678|2.989943|3.554062|2.767544|5.940379|3.282208|5.470631|5.125673|17.687337|12.669488|5.749247|4.587625|6.757203|7.316140|0.102768|0.090338|0.082323|0.094031|0.124734|0.126090|0.086593|0.095131|0.079754|0.125261|0.144541|0.114117|0.106021|0.078973|0.058639|0.052569|0.057621|0.076483|0.078630|0.070295|0.304299|0.500000|
|2.542805|2.646295|2.481681|2.330416|5.744963|3.967570|6.806516|5.327473|5.847059|5.493355|0.193370|4.223392|0.111338|6.024457|3.641285|6.081477|5.560369|2.637387|2.311015|2.187593|1.939182|1.821650|1.890847|2.116969|3.241542|2.687538|3.217203|2.523923|5.425678|4.355837|7.682025|6.418763|6.690897|12.108733|17.827774|8.608290|7.895151|5.969947|0.075097|0.071866|0.061794|0.060515|0.069503|0.072523|0.065467|0.064483|0.057672|0.124909|0.203720|0.075101|0.068415|0.063280|0.051268|0.046507|0.049247|0.059544|0.070847|0.064793|0.198360|0.140094|0.500000|
|1.944923|2.067072|1.991838|1.905481|4.324185|2.770472|4.692731|3.482843|3.498912|3.794354|0.133494|3.374843|0.099145|4.634563|3.097039|5.185692|5.126524|2.546000|2.312918|2.306631|2.062781|1.885700|1.888778|2.069156|2.678813|2.366617|2.799971|2.097354|4.296144|3.258895|5.439896|5.380411|4.133607|8.051197|8.737576|17.797037|12.143701|6.090873|0.055921|0.054557|0.048703|0.049689|0.057272|0.057017|0.053301|0.054116|0.047896|0.081394|0.103794|0.074962|0.064103|0.068764|0.055941|0.048430|0.048558|0.056222|0.065503|0.053507|0.109221|0.101649|0.194142|0.500000|
|2.520143|2.928548|2.959979|2.657264|6.381189|4.134779|6.656766|5.271648|4.022023|4.026800|0.124610|4.408991|0.127449|7.737550|6.339339|11.825891|9.380358|4.712219|3.659062|3.479704|2.810931|2.477974|2.539340|2.997344|3.390734|2.973983|3.397723|2.507751|5.203634|3.061224|4.883511|5.074534|6.887723|12.270018|5.967257|6.038038|12.321369|17.789396|0.071393|0.067826|0.062299|0.070988|0.091246|0.083820|0.071109|0.079224|0.065059|0.093403|0.105718|0.155068|0.115242|0.108303|0.073301|0.060860|0.062994|0.081304|0.083001|0.062478|0.144237|0.213023|0.127041|0.127964|0.500000|
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