Version2.0
2020-07-20T13:44:42Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
30-Apr-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCN(C[C@@H]1NN=C(O1)c2ccco2)C(=O)CCC3=c4ccccc4=[NH+][C@@H]3c5ccc(cc5)OC C64000197
RHF
6-31G(d)
(6D,7F)
CCCN(C[C@@H]1NN=C(O1)c2ccco2)C(=O)CCC3=c4ccccc4=[NH+][C@@H]3c5ccc(cc5)OC
C01[X(C28H31N4O4)]
195
C1
602
CCCN(C(=O)CCC1=c2ccccc2=[NH+][C@@H]1c1ccc(cc1)OC)C[C@@H]1NN=C(O1)c1ccco1
CCCN(C(=O)CCC1=c2ccccc2=[NH+][C@@H]1c1ccc(cc1)OC)C[C@@H]1NN=C(O1)c1ccco1
CCCN(C[C@@H]1NN=C(O1)c2occc2)C(=O)CCC3=C4C=CC=CC4=[NH+][C@@H]3c5ccc(OC)cc5
InChIKey=UFLXMSMLCVBJBA-XNMGPUDCSA-O
InChI=1S/C28H30N4O4/c1-3-16-32(18-25-30-31-28(36-25)24-9-6-17-35-24)26(33)15-14-22-21-7-4-5-8-23(21)29-27(22)19-10-12-20(34-2)13-11-19/h4-13,17,25,27,30H,3,14-16,18H2,1-2H3/p+1/t25-,27-/m1/s1
InChI=1/C28H30N4O4/c1-3-16-32(18-25-30-31-28(36-25)24-9-6-17-35-24)26(33)15-14-22-21-7-4-5-8-23(21)29-27(22)19-10-12-20(34-2)13-11-19/h4-13,17,25,27,30H,3,14-16,18H2,1-2H3/p+1/t25-,27-/m1/s1/fC28H31N4O4/h29H/q+1
CCCN(C[C@@H]1NN=C(O1)c2ccco2)C(=O)CCC3=c4ccccc4=[NH+][C@@H]3c5ccc(cc5)OC
C01[X(C28H31N4O4)]
195
C01
602
CCCN(C(=O)CCC1=c2ccccc2=[NH+][C@@H]1c1ccc(cc1)OC)C[C@@H]1NN=C(O1)c1ccco1
CCC[N]([C](=O)CCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH][C@@H]1[C]1[CH][CH][C]([CH][CH]1)OC)C[C@@H]1NN=C(O1)C1=[CH][CH]=CO1
CCCN(C[C@@H]1NN=C(O1)c2occc2)C(=O)CCC3=C4C=CC=C[C]4N[C@@H]3[C]5[CH][CH][C]([CH][CH]5)OC
InChIKey=YQZJMWUEJLWXDX-XNMGPUDCSA-N
InChI=1S/C28H31N4O4/c1-3-16-32(18-25-30-31-28(36-25)24-9-6-17-35-24)26(33)15-14-22-21-7-4-5-8-23(21)29-27(22)19-10-12-20(34-2)13-11-19/h4-13,17,25,27,29-30H,3,14-16,18H2,1-2H3/t25-,27-/m1/s1
InChI=1/C28H31N4O4/c1-3-16-32(18-25-30-31-28(36-25)24-9-6-17-35-24)26(33)15-14-22-21-7-4-5-8-23(21)29-27(22)19-10-12-20(34-2)13-11-19/h4-13,17,25,27,29-30H,3,14-16,18H2,1-2H3/t25-,27-/m1/s1
3929.6051495293
-1595.3458767
1-A
18018.4372
129
473
602
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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6.83272
16.3716 2.2912 5.5797
17.4474
|XX|YY|ZZ|XY|XZ|YZ|
-103.9228 -165.5993 -198.8704 -3.4511 -5.7371 -2.2250
|XX|YY|ZZ|XY|XZ|YZ|
52.2081 -9.4685 -42.7395 -3.4511 -5.7371 -2.2250
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
534.8472 5.8135 32.3559 -28.4321 37.1694 132.0201 6.2706 39.6955 51.6564 -54.5330
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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487.23453
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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|
7.6610 16.0720 20.3102 29.0099 33.7718 39.1329 40.9708 43.5926 56.3158 60.8701 71.7614 98.0541 101.9057 106.3115 114.6618 127.8216 143.0930 150.7824 162.2729 177.5840 184.1429 203.4413 237.5646 248.1724 252.7814 257.5840 269.4851 282.8740 299.1687 305.3122 322.8120 349.6304 369.3735 394.2727 413.2670 421.4859 449.7518 462.0107 464.6854 487.3108 503.8575 506.9786 526.1791 551.6609 562.1913 587.6359 590.1825 608.7610 622.4611 624.5408 656.4763 678.1374 686.7389 696.3941 697.6074 721.4895 766.0857 781.1664 800.9148 801.6368 813.9130 835.7310 849.9276 855.3092 862.4022 870.8214 872.0566 886.7833 917.2263 929.9560 940.3267 950.9583 952.8030 957.9903 964.0000 968.8688 971.6425 974.0227 978.9098 990.0169 1020.4931 1026.8392 1053.9956 1057.6662 1066.6846 1075.1110 1094.1367 1099.4187 1105.3501 1105.4591 1110.2066 1120.2015 1125.0052 1140.8573 1154.1352 1156.8358 1159.9450 1172.3762 1201.0626 1207.2709 1216.6367 1220.9212 1220.9835 1222.9031 1251.8234 1256.2271 1272.4697 1273.3677 1293.4708 1296.4662 1299.2107 1305.2336 1316.6190 1321.1924 1324.7189 1330.8543 1341.7576 1369.3425 1382.3380 1386.9390 1420.7278 1432.9040 1437.9758 1445.8506 1449.6541 1453.7745 1459.9349 1466.6443 1468.2640 1482.9708 1503.6852 1514.5719 1528.6975 1529.6087 1550.5451 1557.6441 1564.4087 1565.8549 1569.7387 1588.1056 1595.5309 1604.3703 1611.2557 1622.5566 1629.4493 1631.2528 1631.7427 1637.8571 1642.2970 1644.6653 1652.1906 1654.0917 1654.3497 1675.6194 1687.2008 1699.5708 1735.2845 1762.1631 1769.5587 1809.8258 1810.5296 1844.0727 1891.7301 1944.4387 3198.8022 3203.7103 3209.1618 3222.1110 3235.5122 3242.9014 3257.4199 3264.4256 3265.3777 3271.9416 3274.2304 3281.6027 3287.7332 3292.8736 3318.5764 3322.3173 3323.4837 3349.6408 3358.3801 3364.7407 3388.6755 3398.7496 3408.5968 3410.4300 3415.5702 3417.3623 3444.5122 3464.2633 3485.0593 3820.8492 3869.1227
5.7746 5.9462 6.0958 4.7052 4.9254 4.7095 4.2607 4.1619 4.2255 5.5542 3.9547 3.4259 2.0504 4.0542 6.1200 4.1278 3.1989 3.8017 4.0963 4.3430 4.4235 4.2004 4.2808 2.0231 1.7653 2.2417 1.9541 2.8907 4.0633 3.4876 3.2404 3.5933 5.1804 5.1343 5.7176 3.6533 3.4869 3.8437 2.9964 2.7866 3.6102 4.5261 2.4319 2.8550 2.0474 2.5545 3.9170 3.9403 2.6750 2.9128 2.8820 4.5683 4.3174 6.1930 6.0755 4.4035 4.4980 6.2330 1.1642 3.4714 3.5454 3.8888 3.2884 1.4637 3.2363 2.8013 1.2486 2.6796 4.1269 1.3131 2.3119 1.7222 1.6408 2.0511 1.7838 1.4963 5.0157 3.6418 2.9490 3.2998 1.4023 2.6691 2.7175 2.4616 4.1663 1.4062 3.9354 1.3687 1.5254 2.5578 2.7743 1.4537 2.8029 4.0080 3.3817 1.3935 2.6736 4.7340 2.0158 2.1272 2.2542 1.8851 1.8284 4.4489 2.7726 1.8772 1.7903 1.8212 1.2642 1.2011 1.2955 2.1870 1.7530 1.4297 1.3563 1.9176 1.7444 1.5333 1.8029 1.5487 1.3519 1.8952 1.7356 1.4221 2.6468 1.2207 2.3272 1.5496 1.7859 1.5068 1.4448 1.5565 2.1902 1.5205 1.3677 2.6488 1.8298 1.9481 1.3252 2.5170 1.8853 1.7952 1.4616 1.1968 1.5222 1.2120 1.2224 1.1119 1.4243 1.0885 1.0473 1.1240 1.0830 1.1856 4.0709 2.4514 5.6113 4.5919 5.9748 6.4727 5.1981 6.0528 10.3291 11.0297 1.0601 1.0465 1.0830 1.0340 1.0966 1.0619 1.0729 1.0957 1.0646 1.0711 1.0789 1.1022 1.1023 1.1084 1.1037 1.1050 1.1054 1.1029 1.0912 1.0919 1.0905 1.0905 1.0978 1.0951 1.0933 1.0995 1.0933 1.1001 1.1063 1.0776 1.0818
0.0002 0.0009 0.0015 0.0023 0.0033 0.0042 0.0042 0.0047 0.0079 0.0121 0.0120 0.0194 0.0125 0.0270 0.0474 0.0397 0.0386 0.0509 0.0636 0.0807 0.0884 0.1024 0.1423 0.0734 0.0665 0.0876 0.0836 0.1363 0.2143 0.1915 0.1990 0.2588 0.4164 0.4702 0.5753 0.3824 0.4156 0.4834 0.3812 0.3899 0.5400 0.6854 0.3967 0.5119 0.3813 0.5197 0.8038 0.8604 0.6107 0.6694 0.7318 1.2378 1.1997 1.7696 1.7420 1.3505 1.5553 2.2409 0.4400 1.3143 1.3838 1.6003 1.3996 0.6309 1.4181 1.2516 0.5595 1.2415 2.0456 0.6691 1.2044 0.9176 0.8776 1.1091 0.9767 0.8276 2.7899 2.0356 1.6650 1.9056 0.8604 1.6581 1.7787 1.6224 2.7930 0.9577 2.7758 0.9747 1.0981 1.8416 2.0147 1.0748 2.0901 3.0736 2.6540 1.0987 2.1194 3.8337 1.7133 1.8267 1.9659 1.6556 1.6060 3.9201 2.5599 1.7454 1.7079 1.7399 1.2462 1.1895 1.2884 2.1953 1.7904 1.4703 1.4024 2.0011 1.8503 1.6939 2.0297 1.7552 1.6077 2.2926 2.1145 1.7516 3.2772 1.5201 2.9224 1.9639 2.2684 1.9524 1.9248 2.1037 3.0157 2.0961 1.9373 3.7865 2.6385 2.8143 1.9239 3.7402 2.8277 2.7225 2.2357 1.8564 2.3812 1.9002 1.9177 1.7573 2.2634 1.7348 1.6844 1.8118 1.7464 1.9613 6.8277 4.1720 9.9554 8.4011 11.0230 12.4914 10.0395 12.1272 21.7787 24.5698 6.3912 6.3284 6.5716 6.3246 6.7639 6.5798 6.7073 6.8792 6.6882 6.7557 6.8150 6.9933 7.0200 7.0808 7.1614 7.1859 7.1937 7.2907 7.2516 7.2833 7.3779 7.4216 7.5152 7.5046 7.5146 7.5656 7.6426 7.7789 7.9166 9.2685 9.5414
0.2383 0.0700 0.5001 0.3283 0.2447 0.4477 0.7938 0.5390 0.9590 3.7078 2.1401 1.8553 2.7314 3.2333 3.2692 3.0009 2.7079 2.0229 0.1895 2.8822 9.1338 0.5011 0.4776 1.9947 1.0710 2.0536 3.2769 2.2969 1.3397 1.1591 1.9664 5.5822 4.0895 3.7526 3.7928 5.6840 9.0143 8.2499 1.6159 18.1186 8.6273 11.2040 27.5884 12.1204 54.4659 44.5670 19.0267 4.2585 9.2530 26.9341 13.5018 5.7162 12.6276 3.5530 15.5526 20.2812 1.4746 12.2243 7.9729 0.2009 26.0764 4.8218 59.3276 72.4640 26.9112 54.3067 66.9302 21.5061 1.7060 6.5908 35.6176 42.6456 5.4817 26.0952 14.3883 17.0144 6.5795 16.1191 6.0734 65.2928 1.1898 102.9722 8.6379 15.7801 15.3191 5.0035 32.1732 0.1215 18.1106 3.9463 1.8974 1.6038 14.1351 7.6886 26.4526 3.0267 30.8891 47.2726 16.2410 6.9137 7.8651 7.2337 9.1914 7.4595 58.7143 26.4725 97.5524 2.5800 3.2623 17.8630 57.8299 40.5069 2.2218 4.0477 8.3793 30.1357 9.8280 67.2702 5.5464 55.3110 0.3593 51.5696 23.5583 104.7667 274.3100 36.6854 112.5965 34.1106 42.5107 10.7531 21.3185 27.1678 34.5548 15.5940 21.3610 17.4733 59.7967 46.2662 4.5144 10.7017 71.8153 177.6871 117.5673 10.4401 105.6268 42.1801 21.2081 38.5787 79.2670 5.1136 11.1882 16.5124 34.5407 30.2563 25.8450 182.1506 6.6180 172.1022 6.0435 10.9626 135.1217 526.8577 303.1963 106.9119 48.2959 12.9216 4.7692 35.2460 5.5509 10.5013 6.1469 23.4664 5.9037 87.8500 47.2370 34.1947 7.5395 48.0596 23.8839 5.3616 8.3373 26.5361 10.0187 7.0896 2.4946 0.0541 0.7909 0.9277 4.6886 1.7391 3.8984 0.3397 0.7251 67.1350 181.4421
1.2356 3.8558 1.8777 2.2569 3.2494 3.2951 2.0176 5.0755 1.3046 2.7610 3.3270 1.9825 0.9282 3.5954 0.4698 0.6142 0.8126 0.3213 0.9637 1.3719 0.3070 0.7645 1.3362 0.2933 0.3944 1.4735 1.2760 0.3982 3.4265 3.2564 0.8305 0.5788 2.4449 4.7805 2.6521 1.2077 2.6216 1.6522 0.0716 2.1080 1.0679 2.0309 0.2661 0.8294 0.8555 3.3475 3.2659 4.5456 1.6515 1.2359 1.6615 3.9584 3.4858 4.9512 2.3632 1.2777 1.7734 7.9829 0.3211 3.4035 6.1494 2.8029 12.8729 5.6995 6.2352 2.8150 2.1561 2.9675 11.4951 2.2667 17.7949 1.0889 1.9947 3.9749 3.5659 3.6986 3.9234 5.0752 5.4155 4.2046 6.2600 6.8627 7.5325 16.2712 7.2975 3.0296 22.0103 0.1985 12.0799 0.4584 4.7404 3.1571 15.7597 3.5498 2.2311 3.0961 3.8975 3.0261 6.4634 3.4516 2.6059 1.2323 2.9083 7.0285 3.2434 6.9271 4.2470 10.8620 4.8615 29.8801 10.5683 5.8047 3.6551 19.2167 9.2633 8.6384 2.6581 0.3493 3.1923 81.3859 13.5576 23.5646 5.7388 40.3735 13.6494 5.1486 4.7496 3.4796 8.8827 4.2475 10.5987 11.6017 97.7605 18.4757 2.0140 26.3948 28.5042 35.3893 4.2556 9.6405 41.7691 179.5026 6.0504 8.1533 6.4028 6.1291 13.6603 15.6814 42.2835 13.1961 25.1761 4.5862 14.0232 7.4794 220.8610 1.2723 66.7942 15.6572 6.4641 107.1564 76.0575 70.3634 3.2537 282.3345 25.6898 126.3328 80.9447 112.2097 82.9448 37.2883 34.0191 47.7030 68.5049 4.6465 247.5656 81.3321 35.4909 35.7070 36.0708 21.4651 39.7713 114.4430 31.6700 52.8771 70.1567 78.6688 125.1058 120.0826 57.6552 240.5704 83.6104 32.5746 114.8346 66.8185 79.1121
0.7486 0.7498 0.7351 0.7494 0.6532 0.7088 0.7499 0.7499 0.7051 0.7210 0.7473 0.7196 0.6949 0.7277 0.7465 0.7496 0.6891 0.7500 0.6322 0.6638 0.7088 0.4585 0.2232 0.6899 0.7486 0.6588 0.5961 0.4686 0.3044 0.0553 0.0739 0.4049 0.7232 0.6135 0.5712 0.4522 0.1437 0.4612 0.1521 0.3766 0.4923 0.3885 0.6401 0.6893 0.1726 0.2125 0.2461 0.7232 0.6801 0.6224 0.7057 0.5528 0.5620 0.7304 0.7482 0.1826 0.4246 0.6715 0.6591 0.3661 0.1757 0.7463 0.1827 0.6134 0.3146 0.5500 0.4693 0.7074 0.4188 0.6486 0.0518 0.2999 0.4627 0.1944 0.6852 0.5917 0.7137 0.6836 0.7335 0.6531 0.7078 0.2694 0.1802 0.5070 0.1812 0.3670 0.2882 0.4712 0.4463 0.7073 0.7450 0.6238 0.2741 0.6950 0.6758 0.7495 0.6472 0.6885 0.5004 0.4214 0.6127 0.4418 0.1303 0.7245 0.2675 0.7479 0.5437 0.2858 0.6370 0.1443 0.1968 0.3137 0.2282 0.4828 0.3461 0.4899 0.5309 0.4741 0.2872 0.2773 0.4811 0.1387 0.5848 0.4230 0.2885 0.7281 0.7070 0.7202 0.5563 0.4483 0.2763 0.6227 0.1553 0.2703 0.7238 0.5043 0.2491 0.2815 0.5924 0.5197 0.6221 0.2146 0.7500 0.3193 0.5991 0.7488 0.2945 0.6949 0.2579 0.5252 0.7491 0.1885 0.5334 0.3624 0.2911 0.4081 0.6963 0.2515 0.7312 0.3764 0.4926 0.4259 0.6691 0.3025 0.6948 0.0298 0.2924 0.0559 0.7131 0.1096 0.7281 0.2151 0.1267 0.4602 0.1325 0.6239 0.7497 0.7500 0.4627 0.6918 0.7266 0.5173 0.3782 0.4040 0.5999 0.7494 0.3361 0.2437 0.2609 0.1283 0.5939 0.2339 0.1664 0.2445 0.3098
0.8563 0.8570 0.8473 0.8567 0.7903 0.8296 0.8571 0.8571 0.8270 0.8379 0.8554 0.8369 0.8200 0.8424 0.8548 0.8569 0.8160 0.8571 0.7746 0.7979 0.8296 0.6287 0.3649 0.8165 0.8562 0.7943 0.7469 0.6382 0.4668 0.1048 0.1376 0.5764 0.8394 0.7604 0.7270 0.6227 0.2513 0.6313 0.2640 0.5471 0.6598 0.5596 0.7806 0.8161 0.2944 0.3505 0.3950 0.8394 0.8096 0.7673 0.8275 0.7120 0.7196 0.8442 0.8559 0.3089 0.5961 0.8035 0.7945 0.5359 0.2989 0.8547 0.3090 0.7604 0.4786 0.7096 0.6388 0.8286 0.5904 0.7869 0.0985 0.4614 0.6327 0.3256 0.8132 0.7435 0.8330 0.8120 0.8463 0.7901 0.8289 0.4245 0.3053 0.6729 0.3069 0.5369 0.4474 0.6406 0.6172 0.8285 0.8539 0.7683 0.4303 0.8201 0.8065 0.8568 0.7858 0.8155 0.6670 0.5929 0.7598 0.6129 0.2306 0.8403 0.4221 0.8558 0.7044 0.4445 0.7782 0.2522 0.3289 0.4776 0.3716 0.6512 0.5142 0.6576 0.6935 0.6433 0.4462 0.4342 0.6496 0.2436 0.7380 0.5945 0.4478 0.8427 0.8283 0.8373 0.7149 0.6191 0.4330 0.7675 0.2689 0.4256 0.8398 0.6705 0.3988 0.4394 0.7440 0.6840 0.7670 0.3534 0.8571 0.4841 0.7493 0.8564 0.4550 0.8200 0.4100 0.6887 0.8565 0.3172 0.6957 0.5320 0.4510 0.5797 0.8210 0.4020 0.8447 0.5469 0.6601 0.5974 0.8018 0.4645 0.8199 0.0579 0.4524 0.1059 0.8325 0.1976 0.8427 0.3540 0.2249 0.6303 0.2339 0.7684 0.8569 0.8571 0.6327 0.8178 0.8416 0.6819 0.5488 0.5755 0.7499 0.8568 0.5031 0.3919 0.4139 0.2274 0.7452 0.3791 0.2853 0.3929 0.4731
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67
6 6 6 7 6 6 1 7 7 6 8 6 6 6 6 8 6 8 6 6 6 6 6 6 6 6 6 7 1 6 1 6 6 6 6 6 6 8 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
12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 14.00307 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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
12862.4776 23121.9029 29410.5767
0.99998 -0.00543 -0.00266 0.00540 0.99992 -0.01184 0.00273 0.01183 0.99993
1
0.00673 0.00375 0.00294
0.14031 0.07805 0.06136
11.02 23.12 29.22 41.74 48.59 56.30 58.95 62.72 81.03 87.58 103.25 141.08 146.62 152.96 164.97 183.91 205.88 216.94 233.47 255.50 264.94 292.71 341.80 357.06 363.70 370.61 387.73 406.99 430.44 439.28 464.45 503.04 531.45 567.27 594.60 606.42 647.09 664.73 668.58 701.13 724.94 729.43 757.05 793.72 808.87 845.48 849.14 875.87 895.58 898.57 944.52 975.69 988.06 1001.96 1003.70 1038.06 1102.23 1123.92 1152.34 1153.38 1171.04 1202.43 1222.86 1230.60 1240.80 1252.92 1254.69 1275.88 1319.68 1338.00 1352.92 1368.22 1370.87 1378.33 1386.98 1393.99 1397.98 1401.40 1408.43 1424.41 1468.26 1477.39 1516.46 1521.75 1534.72 1546.84 1574.22 1581.82 1590.35 1590.51 1597.34 1611.72 1618.63 1641.44 1660.54 1664.43 1668.90 1686.79 1728.06 1736.99 1750.47 1756.63 1756.72 1759.48 1801.09 1807.43 1830.80 1832.09 1861.02 1865.33 1869.27 1877.94 1894.32 1900.90 1905.97 1914.80 1930.49 1970.18 1988.88 1995.50 2044.11 2061.63 2068.93 2080.26 2085.73 2091.66 2100.52 2110.17 2112.50 2133.66 2163.47 2179.13 2199.45 2200.77 2230.89 2241.10 2250.84 2252.92 2258.50 2284.93 2295.61 2308.33 2318.24 2334.50 2344.41 2347.01 2347.71 2356.51 2362.90 2366.31 2377.13 2379.87 2380.24 2410.84 2427.51 2445.30 2496.69 2535.36 2546.00 2603.94 2604.95 2653.21 2721.78 2797.61 4602.36 4609.42 4617.27 4635.90 4655.18 4665.81 4686.70 4696.78 4698.15 4707.59 4710.89 4721.49 4730.31 4737.71 4774.69 4780.07 4781.75 4819.39 4831.96 4841.11 4875.55 4890.04 4904.21 4906.85 4914.24 4916.82 4955.88 4984.30 5014.22 5497.35 5566.80
0.598360
0.629320
0.630265
0.530328
-1594.747517
-1594.716556
-1594.715612
-1594.815548
3.351870D-04
MUNgauss
RevisionA2.0
retrievium
20-Jul-2020
DUDE CCCN(C[C@@H]1NN=C(O1)c2ccco2)C(=O)CCC3=c4ccccc4=[NH+][C@@H]3c5ccc(cc5)OC C64000197
RHF
6-31G(d)
(6D,10F)
C1
487.234531
|X|Y|Z|
102.921074 73.476082 45.019684
69.826067
30
|36.858105|
|12.464172|36.858105|
|7.518402|12.451063|36.858105|
|4.947574|7.604206|13.015255|53.358707|
|4.126819|5.793985|7.624985|17.755527|36.858105|
|3.380968|4.231691|5.615251|10.341476|12.477925|36.858105|
|3.027715|3.676863|4.473128|7.600348|8.937978|17.602028|0.500000|
|2.889787|3.516512|4.611778|8.497427|7.507092|13.070082|0.251897|53.358707|
|2.910303|3.408959|4.627077|7.634742|5.686830|8.271800|0.170561|18.457782|53.358707|
|3.247550|3.726604|5.208276|7.777048|5.850051|8.624940|0.177514|12.199304|20.733362|36.858105|
|3.606563|4.256963|5.898773|8.853517|7.867371|13.431916|0.260585|11.561855|11.760970|14.145882|73.516695|
|3.133311|3.362557|4.493319|5.964152|4.233366|5.312196|0.123645|7.303202|10.744036|13.089727|14.110265|36.858105|
|2.660161|2.789634|3.538701|4.730860|3.323459|4.004018|0.097503|5.860788|8.354877|7.455374|9.201775|14.179928|36.858105|
|2.627988|2.639435|3.224315|4.103217|2.867212|3.288727|0.082320|4.554573|5.856599|5.208676|7.466156|8.603136|13.272289|36.858105|
|3.054621|2.999433|3.671944|4.459337|3.120900|3.519004|0.087960|4.588319|5.680521|5.403123|8.374766|8.817678|8.601935|14.195029|36.858105|
|3.515030|3.587718|4.664523|5.639466|3.983941|4.635602|0.111867|5.781877|7.286331|7.950181|12.387924|14.146747|8.608802|8.623521|14.217622|73.516695|
|4.033888|5.661311|7.655012|19.245540|7.917683|5.810212|0.126151|7.928902|7.174145|4.808797|8.681316|3.810915|3.209244|2.759806|2.882226|6.176430|36.858105|
|3.265912|4.329570|5.296435|11.561848|7.066387|5.633205|0.127850|8.425370|6.945439|4.357942|7.816848|3.412699|2.949484|2.513704|2.572613|5.418646|15.769371|73.516695|
|4.049741|5.253406|6.548149|10.492024|4.995460|4.116696|0.094216|5.769789|5.811884|3.991566|6.825860|3.469128|3.055641|2.697971|2.787343|5.734952|12.470798|14.338146|36.858105|
|3.106482|3.787285|4.307746|6.901570|3.889037|3.381331|0.080617|4.979792|4.931728|3.258164|5.496688|2.874979|2.641387|2.337816|2.352512|4.692538|7.618269|12.772723|12.378648|36.858105|
|2.853484|3.268204|3.567087|5.204288|3.047879|2.731856|0.066563|3.971219|4.068572|2.760559|4.617966|2.554744|2.416581|2.194513|2.192340|4.244158|4.946128|8.172809|7.540424|12.720472|36.858105|
|2.797626|3.114329|3.205424|4.490229|2.690336|2.387494|0.059208|3.372022|3.421197|2.380727|4.068348|2.237909|2.120405|1.970516|1.989728|3.809244|4.010925|6.609970|5.632304|7.396811|14.024258|36.858105|
|2.923524|3.256859|3.158421|4.371288|2.655990|2.299271|0.057693|3.159651|3.135484|2.215309|3.889014|2.072063|1.939195|1.819340|1.865158|3.586590|3.787419|6.242110|4.961140|5.822796|7.430731|13.211164|36.858105|
|2.633604|2.815894|2.678339|3.625099|2.267527|1.993280|0.050692|2.721784|2.712581|1.936472|3.409944|1.839414|1.738085|1.654182|1.696482|3.218009|3.010584|5.014362|3.723229|4.147885|5.133810|7.953778|14.194218|36.858105|
|2.331998|2.434152|2.368941|3.184103|2.012674|1.812442|0.046218|2.501424|2.531165|1.806495|3.139394|1.742751|1.673191|1.603813|1.629000|3.044821|2.616961|4.385657|3.215724|3.591377|4.647168|6.886916|7.871478|13.178314|36.858105|
|2.253071|2.355619|2.365459|3.195748|2.010274|1.838592|0.046627|2.577070|2.645296|1.873920|3.203272|1.819871|1.767407|1.688776|1.695387|3.149433|2.653337|4.453643|3.320327|3.799657|5.286370|7.661463|6.615605|7.709457|14.055465|36.858105|
|2.439562|2.613982|2.701866|3.710612|2.285047|2.087666|0.052274|2.967663|3.064804|2.143021|3.619687|2.062559|1.998012|1.880413|1.877320|3.519645|3.182671|5.315406|4.192555|5.100457|8.412189|13.218475|7.648111|6.811583|8.070882|13.442210|36.858105|
|2.313636|2.480004|2.651158|3.676101|2.272749|2.125021|0.052981|3.084830|3.247070|2.243483|3.708897|2.175356|2.142009|2.000743|1.963775|3.656340|3.165213|5.332649|4.136177|5.080561|8.267743|8.451238|5.295628|4.654790|5.257274|7.716991|14.505054|53.358707|
|2.113269|2.230243|2.382127|3.278547|2.062054|1.956552|0.049126|2.844819|3.016950|2.092619|3.444136|2.056967|2.055540|1.936575|1.884858|3.462732|2.760879|4.685089|3.466713|4.075245|5.824690|5.919629|4.233116|3.945559|4.634137|6.797119|9.259833|26.009679|0.500000|
|2.481383|2.742146|3.046975|4.366465|2.647905|2.484257|0.060962|3.694550|3.916101|2.639603|4.291676|2.510786|2.456288|2.234393|2.178742|4.123302|3.932113|6.650609|5.354893|7.226853|12.609915|8.158503|5.061194|4.088142|4.138438|5.176271|8.315714|17.811217|0.244083|36.858105|
|2.238029|2.489204|2.762190|4.066089|2.537772|2.412499|0.059735|3.655211|3.824138|2.528210|4.106519|2.378492|2.342104|2.110608|2.040066|3.861456|3.680294|6.546455|4.647753|6.557477|9.095836|6.411752|4.401706|3.639760|3.675528|4.475278|6.481776|12.490433|0.204935|17.503081|0.500000|
|2.563552|2.792700|3.233912|4.540387|2.737294|2.646556|0.064162|3.988958|4.448049|3.003133|4.710571|2.933539|2.933096|2.647030|2.531236|4.743000|3.952265|6.490080|5.253130|5.889046|7.400895|5.395691|3.890375|3.274777|3.315620|3.987793|5.488764|10.388984|0.186296|12.557892|0.247813|36.858105|
|2.337123|2.560861|3.024454|4.373798|2.725329|2.740986|0.066535|4.303794|4.928017|3.207815|4.873492|3.126228|3.217549|2.812875|2.606759|4.871228|3.769957|6.444693|4.535272|5.009625|5.358842|4.051128|3.144851|2.696847|2.705946|3.148872|4.036416|7.103960|0.137364|7.554315|0.204686|13.673794|36.858105|
|2.293574|2.466991|2.956000|4.177549|2.653035|2.759926|0.067076|4.344590|5.242622|3.462941|5.081950|3.540467|3.844126|3.328413|2.964633|5.408680|3.415591|5.762949|3.892399|3.929291|4.016104|3.245915|2.652862|2.328646|2.338383|2.665008|3.244899|5.399246|0.108155|5.021265|0.133726|7.909061|13.845567|36.858105|
|2.451423|2.562522|3.069976|4.123998|2.592242|2.678601|0.065091|4.050212|4.942409|3.469091|5.111268|3.763736|4.164937|3.794289|3.363975|5.941062|3.238714|5.266582|3.737912|3.547381|3.691862|3.112752|2.589379|2.304496|2.326859|2.638041|3.143667|5.091720|0.102890|4.420156|0.110926|6.820814|7.931189|13.661997|36.858105|
|2.718888|2.796353|3.292666|4.264660|2.603264|2.591436|0.062884|3.786142|4.462942|3.218342|4.928575|3.447500|3.605888|3.423513|3.214005|5.724395|3.352634|5.290461|4.111466|3.820746|4.194154|3.610891|2.958925|2.633544|2.680216|3.074309|3.699610|5.972513|0.119281|4.999233|0.116433|7.890481|6.876133|7.919151|13.687646|36.858105|
|2.791751|2.936727|3.390777|4.481091|2.675150|2.579218|0.062513|3.765670|4.271248|3.013868|4.742335|3.063266|3.074926|2.868670|2.770306|5.098146|3.694526|5.817778|4.907376|4.808920|5.829764|4.849451|3.700296|3.208680|3.282012|3.898153|5.041144|8.613008|0.162880|7.523408|0.155574|13.743737|7.972693|6.896087|7.934329|13.756113|36.858105|
|2.287647|2.351410|2.799963|3.722431|2.414864|2.560010|0.063030|3.842868|4.761296|3.434274|5.008402|3.948510|4.727666|4.464387|3.718981|6.236188|2.822190|4.634220|3.100110|2.902316|2.948238|2.565148|2.207813|1.997990|2.014853|2.243130|2.585352|4.051245|0.082812|3.377725|0.087358|4.619683|5.317516|8.235747|14.285679|7.893071|5.217285|73.516695|
|2.311876|2.303078|2.691932|3.454872|2.253781|2.367624|0.058881|3.430154|4.165194|3.144642|4.720866|3.752434|4.471312|4.744834|3.997587|6.321993|2.548216|4.135754|2.789149|2.560799|2.620898|2.356072|2.071875|1.904460|1.927329|2.122908|2.387298|3.642852|0.074793|2.916125|0.074516|3.780798|3.986767|5.254930|8.006677|6.708886|4.511670|24.078347|36.858105|
|17.530659|8.759489|6.802556|6.209177|3.677586|3.118740|0.076868|3.763632|3.895849|3.168576|5.983334|3.143825|2.722643|2.720469|3.137710|6.254227|3.921089|5.610287|4.219303|3.225461|3.056414|3.019490|3.111397|2.812423|2.519311|2.452857|2.659374|3.430796|0.063935|2.678570|0.065949|2.799011|2.501179|2.457106|2.679196|3.058980|3.143447|4.405091|2.531505|0.500000|
|17.552242|8.775274|6.819909|6.245536|4.058602|3.465030|0.087166|3.952667|4.019616|3.401482|6.857695|3.353685|2.809350|2.824617|3.391733|6.993847|3.652145|5.369858|3.548447|2.775189|2.546971|2.465920|2.530725|2.300783|2.075639|2.027703|2.190832|2.875041|0.054196|2.271000|0.057465|2.385878|2.219575|2.220994|2.389357|2.603121|2.600126|4.048088|2.327517|0.301689|0.500000|
|17.572410|8.791567|5.477365|5.563256|3.569733|2.943514|0.075089|3.462311|3.436434|2.765676|5.445354|2.667023|2.312468|2.295938|2.628461|5.250140|3.484424|5.195719|3.511056|2.819827|2.630821|2.645214|2.842211|2.618596|2.304054|2.186081|2.319906|2.953566|0.055255|2.285724|0.057654|2.316004|2.109211|2.055753|2.179852|2.411888|2.498983|3.627066|2.065387|0.301859|0.302076|0.500000|
|8.834743|17.516754|8.837228|9.392420|5.120743|3.762202|0.091543|4.463810|4.292888|3.309838|6.471139|2.983655|2.545565|2.396545|2.651927|5.494233|5.955667|8.102151|5.942951|4.295280|3.700789|3.605402|3.912473|3.307403|2.765772|2.630891|2.927437|3.687795|0.066715|2.980883|0.074614|2.937708|2.635052|2.475081|2.540611|2.809367|3.052171|4.072026|2.222622|0.209810|0.172734|0.212483|0.500000|
|8.854781|17.546037|8.860033|9.489755|6.300637|4.407954|0.110236|4.780410|4.455553|3.573742|7.603266|3.159626|2.615660|2.467057|2.800045|5.972844|5.116452|7.414601|4.407693|3.374840|2.888699|2.759383|2.913202|2.552794|2.210291|2.127867|2.336836|3.025129|0.055926|2.449355|0.062982|2.472829|2.313371|2.235866|2.291651|2.447207|2.551361|3.788078|2.082602|0.172783|0.210694|0.212896|0.304533|0.500000|
|6.905078|8.844582|17.633892|12.580432|7.377276|6.150129|0.136497|6.460956|6.663511|6.069255|13.237695|5.326636|3.964296|3.644699|4.350774|10.508629|5.820767|7.931291|4.958653|3.563436|3.035494|2.743843|2.686731|2.334870|2.105620|2.114055|2.383988|3.226734|0.060161|2.697123|0.068778|2.919522|2.804660|2.829542|2.975946|3.117625|3.086041|4.982699|2.735318|0.169798|0.205186|0.140926|0.173569|0.211378|0.500000|
|6.886235|8.832424|17.612158|12.404366|5.667171|4.697097|0.105265|5.752975|6.173170|5.012077|9.058198|4.609288|3.741978|3.435733|3.859480|8.436166|7.168026|8.798610|7.546461|4.700979|4.019598|3.564234|3.402332|2.864591|2.564074|2.600807|3.016938|4.067129|0.074199|3.460778|0.084782|3.786602|3.444687|3.370832|3.595657|3.995844|4.123076|5.693612|3.080624|0.204005|0.169703|0.140599|0.210648|0.173684|0.306517|0.500000|
|3.579416|4.912021|5.727937|12.439772|17.633483|8.910379|0.216103|9.164850|6.615370|4.657142|10.135111|3.509762|2.885736|2.504823|2.668926|5.820751|7.534239|14.241284|4.730884|3.936934|3.034998|2.688692|2.684771|2.285154|2.012027|1.997428|2.266038|3.048497|0.056305|2.607086|0.070529|2.623070|2.616557|2.499174|2.396339|2.401417|2.508848|3.946824|2.058738|0.089460|0.095815|0.089394|0.129815|0.151182|0.147187|0.127486|0.500000|
|4.592568|6.441198|7.492799|12.507891|17.600688|8.958146|0.219978|7.564352|6.250209|5.049174|12.716185|3.928455|3.092168|2.760968|3.087691|6.984539|5.882422|9.235469|4.227729|3.337674|2.725206|2.475369|2.491971|2.165527|1.921780|1.900305|2.124158|2.847170|0.053052|2.381079|0.063031|2.454909|2.416575|2.373448|2.364005|2.400620|2.447783|3.965859|2.125798|0.108237|0.129137|0.110907|0.147723|0.219041|0.218744|0.148017|0.302608|0.500000|
|2.853732|3.538542|4.565409|8.969641|7.328775|9.185392|0.193051|25.962132|13.103242|6.600750|11.124608|4.468697|3.757862|2.995340|2.997756|6.508739|7.020581|15.046792|4.836886|4.293635|3.278415|2.728951|2.540540|2.156478|1.967524|2.029382|2.364429|3.344805|0.062314|2.998898|0.083324|3.172978|3.421209|3.327308|3.021435|2.846918|2.911251|4.959951|2.459849|0.076323|0.077780|0.070293|0.094688|0.097352|0.122752|0.117805|0.202915|0.145481|0.500000|
|2.390406|2.537157|3.169833|4.396763|3.105245|3.752429|0.092319|5.842517|8.413529|6.448990|8.025176|8.837315|17.815354|8.436281|5.852233|10.445112|3.096383|5.197426|2.960114|2.639786|2.420133|2.104055|1.905444|1.706645|1.651837|1.757550|1.995761|2.948983|0.058062|2.505178|0.067352|3.012540|3.437038|4.225771|4.378208|3.595608|3.073405|9.005035|4.467640|0.067979|0.068959|0.058465|0.065556|0.066425|0.095345|0.093033|0.076788|0.078939|0.105804|0.500000|
|2.343958|2.328401|2.762663|3.535385|2.473635|2.787422|0.070966|3.896253|4.849190|4.075578|6.053879|5.855439|8.456442|17.805329|8.820580|10.451013|2.425556|3.974354|2.408971|2.133866|2.038319|1.846023|1.702264|1.562319|1.529659|1.616879|1.786747|2.598929|0.051897|2.104947|0.055442|2.491973|2.655953|3.173674|3.655599|3.269067|2.709661|8.000893|5.038512|0.067827|0.069454|0.057756|0.059525|0.060629|0.084769|0.081971|0.061160|0.066412|0.072498|0.192633|0.500000|
|3.086068|2.917611|3.427894|4.063412|2.851469|3.113391|0.079324|3.973146|4.693104|4.311654|7.172663|6.052170|5.816986|8.608855|17.835798|16.535415|2.620171|4.156591|2.558767|2.169363|2.044860|1.886423|1.787929|1.642518|1.579546|1.633562|1.787760|2.521424|0.049527|2.022365|0.052450|2.316095|2.343287|2.620375|2.982791|2.933908|2.557768|5.802081|3.617409|0.088215|0.097213|0.074405|0.071379|0.075908|0.112574|0.099402|0.068315|0.080234|0.073175|0.123052|0.195138|0.500000|
|4.003104|4.869615|6.511627|9.350110|4.598615|4.068490|0.092168|5.820261|6.347550|4.411479|7.149892|3.966127|3.521572|3.087223|3.159716|6.474488|8.905754|11.181078|17.581868|8.790686|6.859813|5.106603|4.297710|3.382951|3.054198|3.246369|4.112369|5.805416|0.100970|5.622805|0.131055|6.311892|5.374352|4.718961|4.663134|5.243722|6.212292|6.642598|3.314087|0.120051|0.099875|0.094363|0.142740|0.111968|0.143762|0.237535|0.115818|0.109632|0.130586|0.094245|0.076008|0.079440|0.500000|
|4.755018|6.247460|6.870817|9.441603|4.605998|3.683125|0.086450|4.900745|4.899773|3.519479|6.235531|3.153409|2.778795|2.531143|2.666632|5.431104|8.811510|10.902158|17.578731|8.764201|6.849742|5.946811|5.728037|4.229539|3.516429|3.509233|4.308213|5.456082|0.093340|4.779415|0.113176|4.552085|3.815538|3.352151|3.343080|3.806726|4.539854|5.021577|2.623670|0.140036|0.109819|0.114934|0.218565|0.137763|0.138708|0.221607|0.120849|0.114847|0.110105|0.073692|0.063187|0.069438|0.303557|0.500000|
|2.994147|3.698911|3.988257|6.509083|3.837555|3.245920|0.079031|4.680332|4.439526|2.955370|5.143710|2.586928|2.365355|2.111144|2.140945|4.272425|7.006444|12.985987|8.834492|17.603176|8.995175|6.827649|6.200693|4.340307|3.594583|3.641080|4.644422|5.950099|0.099509|5.564821|0.149524|4.483005|3.968329|3.237304|2.953722|3.146787|3.816443|4.436110|2.239079|0.084440|0.073941|0.077153|0.119448|0.094217|0.091980|0.114861|0.112762|0.092355|0.112701|0.065527|0.053725|0.055348|0.173316|0.210161|0.500000|
|2.783748|3.349828|3.926851|6.499087|3.841568|3.506021|0.083434|5.464999|5.435887|3.432341|5.632158|2.986766|2.777931|2.405697|2.375852|4.736228|7.075928|13.469511|8.871438|17.631154|8.981492|5.626776|4.487721|3.439572|3.104609|3.347957|4.396431|6.397978|0.108711|7.012346|0.198858|6.117166|5.808368|4.407415|3.749384|3.827326|4.661016|5.438687|2.625660|0.079605|0.070841|0.070078|0.101196|0.084818|0.093670|0.117315|0.108821|0.089772|0.135006|0.078779|0.061022|0.060125|0.211873|0.173449|0.304821|0.500000|
|3.176044|3.673778|3.475719|4.899935|2.961540|2.492160|0.062500|3.378658|3.286139|2.323622|4.147578|2.137451|1.971073|1.838695|1.900900|3.704565|4.288399|7.054962|5.453999|6.172685|6.576206|8.715824|17.742590|9.024439|5.589555|4.818895|5.500079|5.841221|0.098124|4.417457|0.110032|3.561164|2.978376|2.547256|2.478305|2.783592|3.382337|3.797222|2.004736|0.091676|0.075419|0.086163|0.127246|0.091946|0.080669|0.101247|0.084281|0.077175|0.075974|0.053555|0.047435|0.050577|0.123457|0.182024|0.200753|0.128927|0.500000|
|2.592793|2.749719|2.545318|3.427956|2.179887|1.905616|0.048896|2.570856|2.538788|1.824911|3.253106|1.731732|1.629794|1.558634|1.608586|3.052898|2.787860|4.667768|3.310564|3.566338|4.102641|5.625601|9.040029|17.756391|8.770948|5.586331|4.925509|5.019820|0.089842|3.346062|0.084742|2.788633|2.361397|2.078010|2.065201|2.331987|2.757683|3.234043|1.748630|0.075876|0.062825|0.073164|0.089977|0.070251|0.062013|0.074207|0.061333|0.058560|0.056277|0.044295|0.040909|0.043520|0.083219|0.105169|0.105995|0.083663|0.215441|0.500000|
|2.151020|2.210215|2.130485|2.846112|1.827107|1.654830|0.042535|2.272516|2.296647|1.648319|2.876889|1.599338|1.540758|1.488217|1.513447|2.811099|2.297575|3.871541|2.741018|2.991348|3.682068|4.960469|5.658578|8.801550|17.721581|9.093933|5.700545|5.714363|0.108329|3.389190|0.085639|2.829098|2.369782|2.088292|2.091401|2.386127|2.835420|3.270947|1.778175|0.064264|0.053575|0.059731|0.069002|0.056308|0.053235|0.063466|0.050750|0.048890|0.049302|0.042216|0.039626|0.041012|0.072888|0.082911|0.083709|0.073427|0.124054|0.215615|0.500000|
|2.046232|2.111585|2.131246|2.868957|1.828465|1.695104|0.043210|2.382890|2.461407|1.747211|2.973468|1.714060|1.682742|1.618841|1.615412|2.969206|2.349492|3.968704|2.869276|3.225378|4.289468|5.498184|4.819767|5.521848|8.948214|17.752581|8.752122|9.232687|0.192062|4.528394|0.112097|3.677541|2.972891|2.557745|2.546503|2.947878|3.642460|3.888218|2.082941|0.061852|0.051779|0.055224|0.064425|0.053333|0.053677|0.064944|0.050334|0.048184|0.051762|0.046647|0.043413|0.043351|0.079441|0.082962|0.085403|0.081524|0.105284|0.123164|0.216871|0.500000|
|2.163747|2.397445|2.797793|4.167324|2.659269|2.685910|0.065862|4.299271|4.775152|3.030281|4.655873|2.877573|2.942487|2.551880|2.369848|4.459835|3.653657|6.554499|4.214724|4.969757|5.127868|3.872820|3.042530|2.608405|2.603189|3.004010|3.816823|6.604722|0.127693|6.998058|0.226296|8.873354|17.703531|8.999333|5.652824|4.952687|5.652278|7.646464|3.335264|0.063340|0.057131|0.054754|0.068857|0.061117|0.072136|0.085960|0.072379|0.065077|0.096827|0.088426|0.067054|0.059346|0.130052|0.097953|0.112648|0.171196|0.080714|0.063768|0.063544|0.078808|0.500000|
|2.106555|2.267611|2.707006|3.880567|2.544266|2.718400|0.066808|4.370064|5.317765|3.444473|4.996129|3.524595|3.954710|3.351062|2.907732|5.269810|3.129251|5.421550|3.389281|3.434073|3.404027|2.806764|2.352841|2.084879|2.087111|2.346666|2.792660|4.533589|0.091649|4.089106|0.114159|5.625087|8.910443|17.752664|8.949992|5.652146|4.966892|13.515299|4.869822|0.061824|0.057279|0.052721|0.062678|0.057986|0.073226|0.083503|0.066941|0.063214|0.092008|0.127131|0.089753|0.070861|0.110032|0.081475|0.081011|0.108723|0.063431|0.052287|0.052328|0.062969|0.215961|0.500000|
|2.795574|2.778216|3.211426|4.010798|2.469129|2.449404|0.059920|3.488533|4.081360|3.042026|4.739580|3.353274|3.509159|3.505382|3.348130|5.797212|3.050718|4.777553|3.666088|3.320935|3.619236|3.268546|2.773750|2.521337|2.575913|2.907307|3.364540|5.192552|0.104787|4.091134|0.096497|5.643084|4.958100|5.626149|8.856071|17.771750|8.964948|12.500196|7.425647|0.088954|0.074930|0.068904|0.076725|0.067271|0.085740|0.108482|0.062840|0.064431|0.071806|0.094461|0.094204|0.086747|0.126405|0.098084|0.078101|0.090412|0.072672|0.062730|0.064573|0.078140|0.107594|0.124039|0.500000|
|2.940953|3.034147|3.375735|4.338036|2.578001|2.430222|0.059334|3.458141|3.829377|2.753618|4.457909|2.792376|2.754836|2.628699|2.601437|4.784877|3.533572|5.500427|4.787903|4.632391|5.929564|5.435828|4.155010|3.653292|3.793000|4.550821|5.835851|9.266356|0.171264|6.943317|0.140277|8.895517|5.649042|4.962544|5.657056|8.982769|17.697208|7.482108|3.916996|0.093943|0.074810|0.073782|0.089116|0.072424|0.084271|0.114474|0.067342|0.066521|0.074120|0.075185|0.069119|0.068052|0.160252|0.131866|0.104933|0.117737|0.102632|0.085990|0.089996|0.116510|0.123872|0.107738|0.218580|0.500000|
|2.119862|2.108801|2.445799|3.165304|2.112787|2.253527|0.056738|3.265224|3.954145|3.000051|4.513587|3.635231|4.516188|4.991759|4.007792|6.126061|2.313200|3.804682|2.468426|2.282592|2.308181|2.089039|1.861071|1.721211|1.738703|1.898938|2.110949|3.191072|0.065699|2.540758|0.066175|3.181610|3.421364|4.428216|5.897003|4.900568|3.620280|16.993105|17.669189|0.063574|0.059937|0.052974|0.056217|0.053694|0.070003|0.075953|0.053768|0.055653|0.064373|0.127538|0.159407|0.100970|0.079692|0.064589|0.056242|0.065424|0.050322|0.044252|0.044893|0.051949|0.082447|0.121736|0.145411|0.089143|0.500000|
|2.615033|2.570331|3.039966|3.789637|2.445282|2.556566|0.063068|3.630395|4.439512|3.466814|5.213943|4.277557|4.979903|5.550349|4.832869|7.476454|2.735821|4.351327|2.991154|2.655305|2.683532|2.419909|2.149873|1.968004|1.969336|2.144426|2.410360|3.607734|0.072807|2.897689|0.073054|3.710510|3.776003|4.741140|6.996619|6.667186|4.546956|16.429548|17.585090|0.080399|0.073741|0.064010|0.068004|0.063894|0.086842|0.098198|0.061142|0.064497|0.071658|0.129330|0.157447|0.121344|0.100001|0.078924|0.064431|0.074543|0.058208|0.050359|0.050390|0.057853|0.087889|0.119606|0.221668|0.112563|0.300097|0.500000|
|2.205788|2.176152|2.484430|3.177717|2.067982|2.134519|0.053456|3.068534|3.624014|2.715742|4.185524|3.134321|3.576617|3.789811|3.353660|5.390664|2.365735|3.850578|2.634214|2.459569|2.586296|2.366646|2.076178|1.931467|1.984674|2.205641|2.453523|3.760406|0.078613|2.919411|0.074085|3.745317|3.808722|4.777031|7.056526|6.740803|4.593033|16.426024|17.577139|0.067639|0.061125|0.055341|0.059013|0.054593|0.069194|0.078962|0.052969|0.054477|0.061813|0.099157|0.111424|0.087150|0.085849|0.069837|0.060000|0.069304|0.055159|0.049136|0.051078|0.060852|0.088581|0.120227|0.223613|0.113606|0.300189|0.298027|0.500000|
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