Version2.3
2021-03-31T04:26:11Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
20-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=O)C[NH2+]C(c2ccccc2)c3ccccc3 C09491468
RHF
6-31G(d)
(6D,7F)
CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=O)C[NH2+]C(c2ccccc2)c3ccccc3
C01[X(C25H30N3O3S1)]
180
C1
544
CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C[NH2+]C(c1ccccc1)c1ccccc1)CC
CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C[NH2+]C(c1ccccc1)c1ccccc1)CC
CCN(CC)[S](=O)(=O)c1ccc(NC(=O)C[NH2+]C(c2ccccc2)c3ccccc3)cc1
InChIKey=ZVUNTRIYPHEHJN-UHFFFAOYSA-O
InChI=1S/C25H29N3O3S/c1-3-28(4-2)32(30,31)23-17-15-22(16-18-23)27-24(29)19-26-25(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-18,25-26H,3-4,19H2,1-2H3,(H,27,29)/p+1
InChI=1/C25H29N3O3S/c1-3-28(4-2)32(30,31)23-17-15-22(16-18-23)27-24(29)19-26-25(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-18,25-26H,3-4,19H2,1-2H3,(H,27,29)/p+1/fC25H30N3O3S/h26-27H/q+1
CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=O)C[NH2+]C(c2ccccc2)c3ccccc3
C01[X(C25H30N3O3S1)]
180
C01
544
CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C[NH2+]C(c1ccccc1)c1ccccc1)CC
CCN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[NH][C](=O)C[NH2]C([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)CC
CCN(CC)[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)C[NH2]C([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3
InChIKey=XPPKJOJSJRUBET-UHFFFAOYSA-N
InChI=1S/C25H30N3O3S/c1-3-28(4-2)32(30,31)23-17-15-22(16-18-23)27-24(29)19-26-25(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-18,25H,3-4,19,26H2,1-2H3,(H,27,29)
InChI=1/C25H30N3O3S/c1-3-28(4-2)32(30,31)23-17-15-22(16-18-23)27-24(29)19-26-25(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-18,25H,3-4,19,26H2,1-2H3,(H,27,29)/f/h27H
3197.7560971615
-1749.3612655
1-A
28161.0912
120
424
544
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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11.14787
18.4034 4.7677 -2.9184
19.2336
|XX|YY|ZZ|XY|XZ|YZ|
-98.2028 -177.6292 -170.5002 -36.3604 -17.4922 -4.5814
|XX|YY|ZZ|XY|XZ|YZ|
50.5746 -28.8518 -21.7228 -36.3604 -17.4922 -4.5814
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
525.0366 64.4298 -7.5356 147.6350 97.6694 66.0760 32.3218 16.8408 24.8618 -5.8329
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-28216.9312 -3212.2109 -1650.1488 -2476.6285 -845.9114 158.1035 -8.9114 -33.6639 -21.6386 -5389.5648 -5400.2470 -815.3643 -206.4097 175.0320 -10.9215
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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
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5.0164 10.3905 20.1280 26.6244 32.1008 34.3544 43.6301 50.0999 52.6852 62.0946 74.2363 86.6680 98.0151 100.5666 119.2479 142.6739 157.5872 172.3846 187.6290 219.6753 225.6106 237.6779 244.5005 274.6905 295.5756 299.5198 321.3096 327.4270 341.6040 374.5097 385.6051 396.1789 423.0487 442.6813 449.4108 453.0698 454.7918 475.2453 490.5449 526.1837 536.8617 568.6006 588.9824 601.3384 611.6244 640.3311 643.6012 661.1723 674.3268 678.1083 690.9296 697.6633 728.5244 773.1988 776.1475 781.4983 803.4960 810.7324 819.2735 845.1420 849.5848 850.4891 861.5601 906.9125 932.7922 933.1022 951.7793 957.5148 962.8260 969.4166 1008.7180 1016.1230 1025.5152 1044.8986 1055.7366 1070.6348 1088.6785 1090.7329 1099.2287 1108.8220 1111.0356 1111.2295 1118.7746 1121.8199 1127.5541 1130.5933 1140.6540 1145.0688 1147.0461 1148.0472 1185.6538 1191.8457 1196.9804 1198.0360 1202.2949 1212.7298 1216.7016 1217.0132 1232.9274 1259.8562 1290.2438 1292.4870 1301.2483 1308.6716 1310.2259 1316.6009 1318.0342 1325.4940 1332.1741 1351.1476 1351.7371 1360.0484 1402.3792 1441.9296 1451.2698 1459.1081 1468.5387 1472.2842 1487.6585 1509.1662 1516.9646 1517.5656 1537.0205 1541.7414 1547.5373 1564.3394 1571.3977 1573.8343 1600.9949 1622.0860 1625.1417 1631.6375 1633.4990 1634.6950 1637.5698 1642.7262 1654.2235 1658.4815 1670.8225 1674.0741 1678.5775 1734.6890 1785.0076 1786.2178 1803.1856 1804.4254 1807.2035 1807.5190 1827.0905 1950.3967 3211.4076 3214.0691 3246.5494 3254.8381 3270.8455 3274.2288 3276.9417 3281.5686 3289.7402 3301.8554 3319.1980 3340.0845 3343.9893 3345.9376 3353.6827 3356.5148 3363.1515 3371.7247 3383.5108 3383.8907 3394.1261 3394.5429 3405.3188 3405.9132 3415.5896 3418.1403 3464.4677 3643.6174 3710.7933 3851.3891
4.6386 5.4500 3.2946 5.1509 4.7720 3.9862 4.2279 5.5849 4.3663 4.9735 4.6798 2.6152 3.3475 3.2685 3.8668 4.0193 5.6369 2.9869 5.3608 2.6713 1.1325 1.6636 3.8831 4.8852 4.2629 6.2682 2.7186 4.5072 2.8999 6.0337 5.1311 2.5008 5.1990 4.8311 2.8955 2.8920 2.9910 4.5445 4.6244 3.7874 3.6491 4.1318 1.9795 4.0006 2.2279 5.3029 3.8752 2.1176 5.9783 6.0204 6.9111 5.3529 4.6584 2.2034 3.7467 2.1777 4.1446 3.3614 2.8837 1.1521 1.5225 1.2045 1.9197 4.8823 3.3252 1.3723 1.2524 1.2570 1.4298 2.1540 2.1929 2.4505 3.8724 1.3772 1.6513 3.5362 6.1421 5.7704 1.3704 1.3709 2.9495 1.3949 2.5564 1.3721 2.3890 2.3841 4.0998 1.9794 1.3561 1.3610 1.9923 1.7485 1.9064 2.0885 2.2396 3.0733 1.7241 2.5465 2.0594 6.6693 2.6956 2.8335 1.4448 1.1765 1.3693 1.2731 1.1995 1.9923 3.0718 1.6874 1.9179 1.7270 1.7918 1.5326 1.1681 1.3927 1.9194 2.9882 1.3206 1.2621 1.3181 1.2854 1.2618 1.2582 1.3866 2.0398 1.3058 1.2769 1.4947 2.0789 1.9084 1.1416 1.0452 1.0549 1.0491 1.0497 1.0731 1.0879 2.1273 2.1202 2.1735 2.8126 4.9992 5.0387 5.0600 3.3755 4.8372 4.9215 1.0896 8.6166 1.0366 1.0394 1.0696 1.0742 1.1024 1.1024 1.0611 1.0984 1.0876 1.0983 1.1037 1.1101 1.0902 1.0971 1.0909 1.0920 1.0908 1.0893 1.0910 1.0914 1.0952 1.0955 1.0991 1.0990 1.0926 1.0943 1.0938 1.0583 1.0922 1.0786
0.0001 0.0003 0.0008 0.0022 0.0029 0.0028 0.0047 0.0083 0.0071 0.0113 0.0152 0.0116 0.0189 0.0195 0.0324 0.0482 0.0825 0.0523 0.1112 0.0760 0.0340 0.0554 0.1368 0.2172 0.2194 0.3313 0.1654 0.2847 0.1994 0.4986 0.4495 0.2313 0.5482 0.5578 0.3446 0.3498 0.3645 0.6047 0.6556 0.6178 0.6197 0.7871 0.4046 0.8524 0.4910 1.2811 0.9458 0.5454 1.6017 1.6311 1.9439 1.5351 1.4567 0.7761 1.3298 0.7836 1.5765 1.3017 1.1404 0.4848 0.6475 0.5133 0.8396 2.3660 1.7046 0.7040 0.6685 0.6790 0.7809 1.1927 1.3146 1.4907 2.3995 0.8859 1.0844 2.3882 4.2891 4.0448 0.9756 0.9931 2.1452 1.0148 1.8852 1.0173 1.7895 1.7955 3.1429 1.5291 1.0513 1.0569 1.6502 1.4634 1.6093 1.7662 1.9074 2.6631 1.5038 2.2222 1.8444 6.2369 2.6440 2.7889 1.4414 1.1871 1.3849 1.3003 1.2277 2.0623 3.2119 1.8150 2.0647 1.8821 2.0762 1.8774 1.4495 1.7469 2.4389 3.8163 1.7220 1.6936 1.7871 1.7442 1.7563 1.7621 1.9565 2.9410 1.8997 1.8635 2.2573 3.2228 2.9696 1.7907 1.6432 1.6609 1.6575 1.6690 1.7302 1.7631 3.4990 3.5008 3.6083 4.9865 9.3850 9.4718 9.6935 6.4754 9.3080 9.4736 2.1432 19.3123 6.2986 6.3262 6.6424 6.7050 6.9485 6.9633 6.7137 6.9692 6.9353 7.0550 7.1644 7.2966 7.1828 7.2368 7.2289 7.2486 7.2694 7.2962 7.3586 7.3635 7.4335 7.4373 7.5091 7.5115 7.5102 7.5330 7.7350 8.2784 8.8611 9.4264
1.3951 1.0589 0.0494 2.5203 0.3146 0.2137 0.2312 7.5768 5.0664 0.4346 0.2853 0.7328 0.4258 0.7864 0.9914 5.3680 1.8830 2.7340 4.7407 0.6759 0.9857 1.4449 3.1034 18.1769 4.1363 2.4373 1.1694 5.4424 4.4085 16.7899 6.9788 7.1627 3.4234 14.6802 0.6799 0.2030 0.1885 31.5149 2.7356 1.4587 4.2453 0.4373 117.7906 22.4440 0.8689 201.8843 20.4560 23.3630 0.8689 0.1585 0.4626 5.1393 32.1820 44.7739 119.3695 33.2315 20.0491 56.0607 46.5976 4.2633 39.4940 59.3281 68.4661 16.1766 6.8746 19.8667 0.1227 0.0039 20.6664 40.6566 7.0525 116.8892 63.4652 0.5749 2.8737 1.6801 6.5781 4.3901 8.5698 0.1685 39.5408 2.0336 112.4845 7.5689 1.6043 1.7381 23.4198 1.5362 0.1783 0.1273 22.6690 0.5040 2.2900 33.2739 6.6796 44.4980 23.9760 1.5544 3.3172 244.1856 21.0094 12.2539 10.0207 2.1576 1.4244 11.0925 5.6880 3.1460 31.2305 0.9131 55.8571 10.7375 174.4976 77.4515 5.2820 16.2882 144.4127 176.7433 54.6891 7.4119 44.5889 34.4897 82.4232 13.6098 36.9727 274.0116 21.1717 21.3481 137.9136 36.6113 8.9622 33.4061 1.3285 0.8376 2.8867 1.5154 9.3031 3.4893 9.6181 8.0656 32.3916 467.9503 0.2961 8.4505 2.1460 266.3838 15.4179 19.6343 49.1320 294.8200 13.9018 30.7536 22.9795 13.4624 7.9725 56.4392 10.7279 69.4060 4.8527 18.3660 33.0824 2.1960 23.0179 6.2216 8.4842 15.2254 5.6589 4.1797 1.1947 1.7248 7.3650 15.0907 8.1728 7.1510 0.1483 0.5866 1.3709 65.3757 91.3443 45.9819
0.6296 0.9820 0.8511 1.9851 3.5461 6.9183 7.4588 3.1483 1.8042 3.1772 3.8056 0.7541 0.7613 0.9690 0.4709 4.7417 1.6754 1.8236 1.1545 0.0774 0.1910 0.3349 2.1292 1.3338 3.3146 3.2446 0.4380 1.3056 0.8175 1.1225 1.2357 0.9089 1.1335 0.6142 0.0987 0.1636 0.0377 2.5850 0.8997 0.2723 0.8049 1.3098 2.3015 2.1107 3.5349 3.0154 3.2883 1.1780 4.7417 4.9284 6.7206 6.1066 9.6827 1.5024 3.0650 0.7628 3.9390 6.2625 12.9028 1.1447 0.0983 0.9204 3.8084 11.0473 2.9759 2.3901 1.9392 1.9178 2.2932 8.0244 5.7093 6.4847 1.7396 0.8759 7.9659 11.4666 11.6118 40.3012 0.7586 0.1540 2.9879 0.3146 7.6029 0.3121 7.3023 12.6054 29.2013 1.7937 0.2051 0.2087 2.3567 0.2372 0.2334 2.1283 6.5474 9.5222 1.5026 2.6507 1.7827 44.3225 6.0321 22.7422 6.4638 4.2505 4.8343 3.6688 11.1457 43.6402 1.8154 3.5599 3.1444 15.4468 26.7189 2.8926 3.0096 1.9329 5.5783 5.4637 2.7675 1.8829 6.8014 3.9476 6.4118 1.7973 9.4044 2.9792 3.1328 1.4125 4.5220 0.3198 2.4227 13.2149 20.9932 5.7307 24.1436 29.2209 3.8124 4.2045 0.2809 0.3237 13.2812 26.4885 10.9684 5.7295 29.0846 19.2879 88.5940 145.6093 2.2874 61.9735 129.2078 67.2020 49.1484 172.6621 52.9623 107.7465 64.4170 56.1440 33.3514 52.6492 12.9669 38.2096 51.9890 30.2275 41.7739 74.2071 39.7162 31.8317 50.2447 113.1540 79.4122 41.5672 202.5483 311.2666 46.0346 65.0152 55.8768 43.3138 36.9467 53.0244
0.7450 0.7414 0.7489 0.7498 0.7499 0.7500 0.7478 0.7455 0.7274 0.7375 0.7469 0.6794 0.4938 0.7500 0.6959 0.5512 0.2233 0.3444 0.3435 0.5925 0.1858 0.7336 0.7236 0.5101 0.5890 0.7496 0.5178 0.1700 0.3301 0.3300 0.7183 0.3219 0.6681 0.4325 0.5445 0.2163 0.6857 0.2143 0.4199 0.6231 0.5100 0.7442 0.5021 0.2667 0.6148 0.7031 0.6801 0.7363 0.7495 0.7448 0.7096 0.2489 0.0287 0.1720 0.2071 0.6449 0.4325 0.4462 0.0520 0.7480 0.5106 0.7455 0.6120 0.1108 0.2579 0.7463 0.6956 0.7380 0.6404 0.7081 0.6414 0.5174 0.7371 0.7203 0.0629 0.4809 0.3694 0.0191 0.7216 0.6324 0.4376 0.7324 0.4403 0.5124 0.1247 0.0461 0.2026 0.2196 0.6155 0.3811 0.7187 0.4765 0.4293 0.3675 0.3562 0.2086 0.6368 0.7457 0.2917 0.0968 0.4454 0.0533 0.6967 0.7345 0.7383 0.4900 0.2234 0.3061 0.4980 0.6636 0.7095 0.3858 0.2364 0.4783 0.7470 0.7432 0.2307 0.3451 0.7422 0.7475 0.7072 0.7480 0.7289 0.7481 0.5610 0.6694 0.5957 0.7333 0.2885 0.6584 0.7095 0.4819 0.6933 0.6655 0.7294 0.7360 0.7237 0.7480 0.7380 0.6095 0.3327 0.3887 0.7381 0.7499 0.6387 0.4525 0.3434 0.5171 0.7460 0.2741 0.0487 0.1041 0.6419 0.1177 0.7444 0.7440 0.0673 0.4278 0.0879 0.6770 0.6928 0.6971 0.4353 0.5009 0.4563 0.3274 0.4614 0.6102 0.6826 0.5634 0.7500 0.7256 0.1642 0.0902 0.3044 0.2192 0.2094 0.0335 0.5058 0.1383
0.8539 0.8515 0.8564 0.8570 0.8571 0.8571 0.8557 0.8542 0.8422 0.8489 0.8551 0.8091 0.6611 0.8571 0.8207 0.7107 0.3651 0.5123 0.5113 0.7441 0.3134 0.8463 0.8397 0.6756 0.7414 0.8569 0.6823 0.2906 0.4963 0.4963 0.8361 0.4871 0.8010 0.6039 0.7050 0.3557 0.8136 0.3529 0.5914 0.7678 0.6755 0.8533 0.6685 0.4211 0.7614 0.8257 0.8096 0.8481 0.8568 0.8537 0.8301 0.3987 0.0559 0.2936 0.3431 0.7842 0.6039 0.6171 0.0988 0.8558 0.6761 0.8542 0.7593 0.1995 0.4100 0.8547 0.8205 0.8492 0.7808 0.8291 0.7815 0.6820 0.8486 0.8374 0.1184 0.6495 0.5395 0.0375 0.8383 0.7748 0.6088 0.8455 0.6114 0.6776 0.2218 0.0881 0.3369 0.3602 0.7620 0.5518 0.8363 0.6454 0.6007 0.5374 0.5253 0.3452 0.7781 0.8543 0.4517 0.1765 0.6163 0.1013 0.8213 0.8469 0.8494 0.6577 0.3653 0.4688 0.6649 0.7978 0.8301 0.5568 0.3824 0.6471 0.8552 0.8527 0.3749 0.5131 0.8520 0.8555 0.8285 0.8558 0.8432 0.8559 0.7187 0.8020 0.7467 0.8462 0.4479 0.7940 0.8301 0.6504 0.8189 0.7992 0.8435 0.8479 0.8397 0.8558 0.8493 0.7574 0.4993 0.5598 0.8493 0.8571 0.7795 0.6230 0.5112 0.6817 0.8545 0.4303 0.0929 0.1886 0.7819 0.2105 0.8535 0.8532 0.1262 0.5993 0.1616 0.8074 0.8185 0.8215 0.6065 0.6675 0.6266 0.4932 0.6314 0.7579 0.8113 0.7207 0.8571 0.8410 0.2821 0.1655 0.4668 0.3596 0.3463 0.0649 0.6718 0.2430
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
6 6 7 6 6 16 8 8 6 6 6 6 6 6 7 6 8 6 7 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
6667.5589 46761.4146 49249.2721
0.99996 -0.00726 -0.00473 0.00717 0.99982 -0.01732 0.00485 0.01729 0.99984
1
0.01299 0.00185 0.00176
0.27067 0.03859 0.03665
7.22 14.95 28.96 38.31 46.19 49.43 62.77 72.08 75.80 89.34 106.81 124.70 141.02 144.69 171.57 205.28 226.73 248.02 269.96 316.06 324.60 341.97 351.78 395.22 425.27 430.94 462.29 471.09 491.49 538.84 554.80 570.01 608.67 636.92 646.60 651.87 654.34 683.77 705.78 757.06 772.42 818.09 847.41 865.19 879.99 921.29 926.00 951.28 970.21 975.65 994.09 1003.78 1048.18 1112.46 1116.70 1124.40 1156.05 1166.46 1178.75 1215.97 1222.36 1223.66 1239.59 1304.84 1342.08 1342.53 1369.40 1377.65 1385.29 1394.77 1451.32 1461.97 1475.49 1503.38 1518.97 1540.40 1566.37 1569.32 1581.54 1595.35 1598.53 1598.81 1609.67 1614.05 1622.30 1626.67 1641.15 1647.50 1650.34 1651.78 1705.89 1714.80 1722.19 1723.71 1729.83 1744.85 1750.56 1751.01 1773.91 1812.65 1856.37 1859.60 1872.21 1882.89 1885.12 1894.30 1896.36 1907.09 1916.70 1944.00 1944.85 1956.81 2017.71 2074.62 2088.05 2099.33 2112.90 2118.29 2140.41 2171.35 2182.57 2183.44 2211.43 2218.22 2226.56 2250.74 2260.89 2264.40 2303.47 2333.82 2338.22 2347.56 2350.24 2351.96 2356.10 2363.52 2380.06 2386.19 2403.94 2408.62 2415.10 2495.83 2568.23 2569.97 2594.38 2596.17 2600.16 2600.62 2628.78 2806.19 4620.50 4624.33 4671.06 4682.99 4706.02 4710.88 4714.79 4721.45 4733.20 4750.63 4775.59 4805.64 4811.25 4814.06 4825.20 4829.28 4838.82 4851.16 4868.12 4868.66 4883.39 4883.99 4899.49 4900.35 4914.27 4917.94 4984.60 5242.35 5339.00 5541.29
0.558484
0.587525
0.588469
0.490947
-1748.802781
-1748.773741
-1748.772796
-1748.870319
3.270937D-04
MUNgauss
RevisionA2.1
retrievium
31-Mar-2021
DUDE CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=O)C[NH2+]C(c2ccccc2)c3ccccc3 C09491468
RHF
6-31G(d)
(6D,10F)
C1
452.200789
|X|Y|Z|
51.572895 36.820795 155.387562
66.574867
23
|36.858105|
|12.485376|36.858105|
|7.601406|12.983340|53.358707|
|5.774721|7.557041|17.650050|36.858105|
|4.333848|5.759604|10.366262|12.499108|36.858105|
|5.239828|7.061733|15.995092|7.118802|5.424618|388.023441|
|3.930831|5.023911|10.520822|6.703182|5.820738|94.762281|73.516695|
|4.944321|6.652348|10.501571|5.008727|4.289863|94.766657|13.567933|73.516695|
|4.845511|5.199812|9.434683|5.322046|3.966824|76.061535|13.201936|13.184266|36.858105|
|3.920049|4.068685|7.302024|4.902812|3.731233|49.262451|11.604792|8.889520|13.768162|36.858105|
|3.374134|3.307581|5.424518|3.743842|2.982651|33.472556|7.908450|6.853187|7.913213|13.745107|36.858105|
|3.375985|3.185184|4.906745|3.249439|2.629486|29.798938|6.626156|6.617265|6.889215|7.974882|13.738670|36.858105|
|3.910857|3.646175|5.418989|3.359929|2.706376|33.590851|6.887780|7.931404|7.964187|6.897724|7.906334|13.705695|36.858105|
|4.824044|4.735764|7.258179|4.114918|3.224286|49.295562|8.912203|11.641363|13.737549|7.940573|6.839626|7.935442|13.808522|36.858105|
|2.809206|2.615852|3.891877|2.649123|2.215071|22.706438|5.206027|5.229672|4.551330|5.122427|7.703216|13.390785|7.976674|5.194358|53.358707|
|2.432630|2.287034|3.414334|2.402806|2.046496|19.553798|4.653817|4.466440|3.686743|4.325028|6.297549|7.655289|5.185284|3.909214|19.405568|36.858105|
|2.344186|2.236848|3.402604|2.457123|2.102812|19.410127|4.761234|4.334981|3.590558|4.452294|6.496817|6.430225|4.412229|3.579170|11.392430|15.860259|73.516695|
|2.121546|1.982779|2.885755|2.033724|1.767340|16.243661|3.865075|3.810656|2.903155|3.226784|4.199926|5.005070|3.999164|3.133386|10.720063|12.430153|14.432763|36.858105|
|1.872058|1.774449|2.596695|1.863443|1.645636|14.549876|3.546087|3.398169|2.518145|2.838371|3.573792|3.887311|3.165796|2.621703|7.134105|7.856125|13.174150|12.846996|53.358707|
|1.917604|1.820458|2.689575|1.955405|1.721760|14.980838|3.683844|3.446373|2.595193|2.996383|3.809775|3.960173|3.147413|2.641861|6.987102|7.988523|16.261443|9.465773|25.613244|0.500000|
|1.803459|1.731464|2.546513|1.822029|1.620796|14.466143|3.559812|3.393171|2.489870|2.808896|3.504095|3.758633|3.081556|2.577756|6.679066|6.956014|12.138100|9.284639|25.672433|0.330966|0.500000|
|1.676688|1.583179|2.283541|1.645347|1.470027|12.602556|3.068370|2.975612|2.119080|2.331325|2.807204|3.032965|2.604104|2.211931|5.242763|4.982954|8.432409|7.442111|17.007526|0.250562|0.254401|36.858105|
|1.705754|1.589624|2.275913|1.652491|1.471622|12.319475|2.980731|2.895955|2.058781|2.254953|2.686937|2.887514|2.505022|2.145082|4.881414|4.477299|7.647787|6.138210|10.438170|0.198820|0.158251|12.551991|36.858105|
|1.703383|1.570280|2.216170|1.597223|1.422192|11.901081|2.844959|2.826843|1.976761|2.118252|2.485501|2.730307|2.444469|2.093314|4.576868|3.923152|6.402541|5.306235|7.495318|0.138979|0.122165|7.593710|13.714131|36.858105|
|1.690225|1.544712|2.162782|1.569480|1.399565|11.428042|2.724916|2.710622|1.874539|1.995240|2.299117|2.493162|2.267314|1.974939|4.025957|3.328061|5.550337|4.093781|5.593172|0.110441|0.094970|5.023105|7.903399|13.734059|36.858105|
|1.680854|1.538823|2.165961|1.593838|1.423609|11.341284|2.724829|2.662701|1.847572|1.988018|2.276950|2.402954|2.164391|1.912533|3.785183|3.156356|5.489563|3.657191|5.164753|0.108068|0.088502|4.431198|6.848581|7.944654|13.771731|36.858105|
|1.682836|1.556693|2.221141|1.648484|1.472979|11.698120|2.842591|2.719340|1.913344|2.099003|2.427849|2.506908|2.205112|1.951011|3.950035|3.422425|6.212869|3.896513|5.883114|0.129994|0.099648|5.003550|7.917992|6.884369|7.939926|13.723757|36.858105|
|1.693966|1.581209|2.276506|1.678860|1.497969|12.192505|2.976248|2.833610|2.019544|2.240109|2.645444|2.742923|2.363104|2.061903|4.455612|4.067876|7.462990|4.879572|8.207093|0.184881|0.132276|7.500274|13.680432|7.938598|6.868369|7.931904|13.779976|36.858105|
|1.511002|1.445001|2.091652|1.518570|1.374559|11.563465|2.857133|2.732055|1.906439|2.101677|2.473660|2.586147|2.245602|1.957301|4.246514|3.893332|7.025708|4.971154|10.466942|0.188303|0.209994|12.534249|7.381336|5.171739|3.922940|3.686163|4.280933|6.080506|36.858105|
|1.380019|1.321946|1.897436|1.373645|1.253681|10.462160|2.581556|2.497834|1.699184|1.842393|2.123304|2.230162|1.988828|1.753205|3.587037|3.125214|5.516184|3.899532|7.040374|0.127150|0.145524|7.645967|5.617461|4.581082|3.591742|3.305080|3.637174|4.676104|13.704638|36.858105|
|1.271037|1.226692|1.762542|1.282028|1.180692|9.712094|2.416597|2.320959|1.555702|1.684817|1.911512|1.974955|1.775331|1.590038|3.091572|2.641259|4.759073|3.113565|5.384372|0.102414|0.114725|5.042951|4.121968|3.497935|2.933034|2.794403|3.083283|3.762660|7.913008|13.772845|36.858105|
|1.263116|1.226788|1.775385|1.300463|1.201940|9.795620|2.461669|2.325657|1.562974|1.709408|1.933133|1.958820|1.746673|1.577190|3.022010|2.597318|4.826450|2.941426|5.138028|0.102345|0.111566|4.427689|3.700305|3.071411|2.644262|2.606169|2.958481|3.598836|6.843012|7.937990|13.741702|36.858105|
|1.360493|1.322588|1.930514|1.420719|1.306657|10.677385|2.696130|2.510194|1.718896|1.909420|2.185083|2.185700|1.911938|1.719988|3.383584|2.988348|5.738674|3.325608|6.100938|0.127085|0.133866|4.980406|4.088496|3.228743|2.765664|2.778306|3.271401|4.128670|7.908811|6.883898|7.950469|13.766923|36.858105|
|1.497041|1.444515|2.112276|1.548857|1.407921|11.699755|2.931243|2.738446|1.918822|2.148831|2.519472|2.548395|2.186951|1.932329|4.068028|3.753170|7.242515|4.343809|8.931455|0.187757|0.192181|7.441622|5.543252|4.025529|3.300335|3.282863|3.964659|5.454802|13.701285|7.946192|6.880571|7.934203|13.741227|36.858105|
|17.551009|8.855089|7.562731|4.521199|3.716058|29.823031|5.853875|7.500163|3.882407|3.227874|2.869533|2.925845|3.384314|4.008028|3.423094|2.198581|3.746347|1.959084|2.362188|0.049078|0.046438|1.573847|1.606250|1.618572|1.615388|1.601169|1.588981|1.590423|1.421487|1.308269|1.207219|1.195415|1.279259|1.401684|0.500000|
|17.560281|8.758237|9.342415|6.191147|4.487402|33.156946|6.621111|7.347674|4.489231|3.886906|3.390534|3.314901|3.660263|4.297973|3.796739|2.458422|4.264885|2.138925|2.585799|0.054561|0.050501|1.704448|1.751915|1.744941|1.745813|1.755143|1.762038|1.759184|1.535669|1.397102|1.286742|1.282125|1.385903|1.527139|0.301755|0.500000|
|17.567324|8.780115|9.220588|5.038806|3.776007|38.678887|7.026809|9.278941|5.668096|4.391728|3.843562|4.003153|4.893476|6.171478|4.437891|2.739731|4.605527|2.367269|2.789223|0.057995|0.054689|1.819376|1.844821|1.847123|1.820219|1.793666|1.791168|1.814626|1.622330|1.476181|1.350291|1.336338|1.441053|1.597478|0.301411|0.301523|0.500000|
|8.854842|17.587859|12.580357|7.308315|6.453716|39.106528|7.859422|9.264967|4.121005|3.440635|2.857962|2.727621|3.029774|3.743284|3.128346|2.050670|3.598540|1.799460|2.219827|0.046578|0.044234|1.468490|1.479850|1.462221|1.446721|1.449107|1.466010|1.480713|1.350182|1.240380|1.157006|1.159659|1.247302|1.353848|0.214653|0.209620|0.173026|0.500000|
|8.831373|17.676444|12.480920|5.651689|4.779561|49.771807|8.644405|14.552317|5.016635|3.805473|3.132734|3.088362|3.638898|4.816585|3.471189|2.213581|3.811868|1.934609|2.351372|0.048820|0.047103|1.543905|1.538336|1.523903|1.491109|1.473810|1.486493|1.517434|1.411446|1.297515|1.205107|1.202115|1.290448|1.406015|0.212172|0.172651|0.211059|0.304921|0.500000|
|4.783121|5.640871|12.401413|17.633007|8.871283|49.443711|13.107691|8.280179|5.827367|5.948652|4.359912|3.577113|3.546368|4.251569|3.916246|2.634538|4.882353|2.187820|2.741685|0.059292|0.054781|1.758727|1.760215|1.682843|1.644887|1.677775|1.754139|1.798248|1.625011|1.458146|1.360005|1.386744|1.527155|1.670542|0.106027|0.143646|0.124813|0.145390|0.127279|0.500000|
|6.497050|7.325358|12.574168|17.585864|8.828073|38.793877|8.764881|7.480270|4.634601|4.347433|3.519360|3.128250|3.226291|3.822049|3.537337|2.367967|4.287049|2.022515|2.516978|0.053987|0.049761|1.644958|1.672459|1.626442|1.614009|1.646988|1.694647|1.707184|1.511002|1.367500|1.273301|1.287846|1.404819|1.534865|0.140085|0.220746|0.149212|0.206189|0.145806|0.304850|0.500000|
|4.485506|6.174081|9.374846|8.782350|17.563087|34.272196|8.549995|7.369061|3.543127|3.237713|2.657969|2.412673|2.529983|3.009900|2.799984|1.894161|3.422115|1.657332|2.095679|0.044463|0.042078|1.386633|1.391510|1.354968|1.338341|1.356958|1.393470|1.410980|1.295909|1.189015|1.120442|1.136099|1.227736|1.319849|0.110742|0.126145|0.104751|0.218970|0.143430|0.173184|0.209502|0.500000|
|3.784030|5.042452|9.294388|8.834547|17.610717|40.993841|12.465177|8.108328|4.012952|3.781290|2.984173|2.611124|2.682780|3.213555|2.986952|2.029876|3.718306|1.750073|2.227243|0.047457|0.045126|1.456949|1.445029|1.390678|1.359233|1.377793|1.430333|1.465700|1.369609|1.250371|1.181123|1.205482|1.310757|1.407521|0.091302|0.105011|0.095190|0.148660|0.125056|0.212933|0.173295|0.300826|0.500000|
|3.718671|4.513146|7.567906|8.858776|17.544147|30.520735|8.366491|6.187015|3.433571|3.381810|2.786828|2.443082|2.460506|2.839308|2.849866|1.966461|3.630368|1.706932|2.185479|0.046934|0.043846|1.441169|1.449711|1.396746|1.380654|1.415261|1.470297|1.488384|1.354228|1.234813|1.166722|1.192166|1.298016|1.394033|0.090541|0.110887|0.091224|0.139420|0.105971|0.213328|0.213925|0.301724|0.300569|0.500000|
|3.605403|3.880346|7.238643|5.335270|4.136781|47.077287|13.295675|8.185603|8.938078|17.759588|8.950004|5.669949|4.968801|5.653126|5.643903|3.749050|7.170391|2.881459|3.575552|0.077990|0.072652|2.184253|2.118066|1.975208|1.871889|1.887333|2.010187|2.136636|2.005684|1.762189|1.628761|1.669328|1.871002|2.081957|0.083218|0.101397|0.106813|0.094262|0.099375|0.196127|0.126593|0.096087|0.118823|0.105664|0.500000|
|2.929163|2.878163|4.671490|3.383792|2.775624|27.756244|6.934796|5.758614|5.649208|8.940213|17.828814|8.888208|5.630703|4.943409|9.484135|6.851735|14.864361|4.429111|5.375641|0.121882|0.107757|3.030668|2.885404|2.596127|2.387263|2.396775|2.617828|2.894940|2.695494|2.271651|2.047285|2.096149|2.413804|2.808378|0.070395|0.083320|0.090074|0.070932|0.075393|0.110823|0.089267|0.068448|0.077253|0.073779|0.216375|0.500000|
|3.601754|3.288672|4.653179|2.906245|2.402807|27.794580|5.777579|6.949138|5.661340|4.963510|5.626498|8.876988|17.698872|8.960845|10.022391|4.859546|7.069913|4.049204|4.265534|0.084348|0.084372|2.627624|2.527189|2.519534|2.328813|2.181787|2.185738|2.337390|2.242080|2.007673|1.781271|1.731217|1.873839|2.143155|0.089866|0.092796|0.124999|0.077050|0.092890|0.083381|0.078724|0.063492|0.065990|0.061054|0.107774|0.123729|0.500000|
|5.151495|5.106027|7.161742|3.889634|3.136092|47.077867|8.208759|13.376660|8.915548|5.651047|4.938434|5.646563|8.938680|17.759839|5.738405|3.290844|5.350408|2.766356|3.184136|0.064871|0.064021|2.017536|1.963416|1.940325|1.843076|1.777131|1.794142|1.881040|1.796311|1.629872|1.484845|1.466775|1.583816|1.763581|0.122349|0.119978|0.186446|0.110152|0.154965|0.106471|0.100964|0.083683|0.086799|0.075867|0.124349|0.107429|0.216221|0.500000|
|2.745164|2.527232|3.659928|2.457423|2.074633|21.177130|4.780161|5.039543|4.098611|4.296232|5.742492|9.312715|7.710689|4.950639|26.019942|9.547015|10.857552|7.680502|6.671034|0.126550|0.127150|3.794968|3.540737|3.454059|3.022045|2.763206|2.805454|3.133929|3.032185|2.617458|2.240779|2.153538|2.365909|2.823489|0.069382|0.074776|0.089243|0.061712|0.069309|0.072638|0.067366|0.054204|0.056997|0.054304|0.098191|0.142781|0.237246|0.117114|0.500000|
|2.051188|1.926886|2.780851|1.934003|1.692720|15.821392|3.745168|3.783845|2.803885|3.028842|3.828455|4.689760|3.965850|3.095220|9.711548|8.679764|10.745783|17.623973|12.355448|0.183578|0.229495|6.496897|5.127073|4.759023|3.687852|3.214930|3.319437|4.026332|4.613679|3.836938|3.071882|2.847005|3.122864|3.937385|0.052999|0.056701|0.063770|0.048516|0.052851|0.057257|0.053141|0.044358|0.046795|0.045157|0.074811|0.108172|0.116013|0.077159|0.219820|0.500000|
|2.150217|1.975432|2.837987|2.006619|1.739134|15.639520|3.684369|3.674479|2.764071|3.022253|3.833677|4.563632|3.793742|3.002878|9.175474|8.832338|11.482394|17.627484|12.403575|0.213588|0.181468|7.143980|7.132415|6.695070|5.083038|4.371372|4.484898|5.457183|4.614114|3.724764|2.965092|2.765710|3.074138|3.950446|0.055483|0.060659|0.066674|0.049929|0.053264|0.059509|0.056154|0.045531|0.047406|0.046786|0.075154|0.110392|0.108525|0.074500|0.193127|0.299960|0.500000|
|1.651005|1.556741|2.227474|1.588933|1.422083|12.335917|2.981178|2.947816|2.069439|2.236586|2.668453|2.953654|2.597521|2.194958|5.135033|4.625291|7.408331|7.167989|12.488637|0.180541|0.216383|17.629468|8.953369|7.461476|4.836979|4.014031|4.202699|5.593102|8.973812|7.364787|4.823395|4.024901|4.235041|5.662136|0.043282|0.046268|0.049957|0.040044|0.042456|0.046831|0.044078|0.037451|0.039199|0.038542|0.057755|0.078129|0.074337|0.056143|0.107572|0.200895|0.192880|0.500000|
|1.681452|1.551794|2.178520|1.554521|1.386651|11.775565|2.801082|2.826282|1.955330|2.069173|2.418150|2.706383|2.464794|2.098585|4.572164|3.808910|6.021679|5.309964|7.106356|0.124907|0.120276|7.053275|8.889343|17.693012|8.935556|5.654727|4.956134|5.637441|4.866320|4.554791|3.450510|2.958446|3.036554|3.712392|0.044567|0.047417|0.050873|0.040044|0.042136|0.045270|0.043808|0.036828|0.037774|0.037639|0.053251|0.069131|0.071847|0.054434|0.098874|0.142898|0.181847|0.231038|0.500000|
|1.660263|1.509813|2.092425|1.511076|1.350975|11.005905|2.608828|2.631605|1.790922|1.879176|2.137381|2.334728|2.170285|1.901822|3.717251|2.969211|4.894331|3.580686|4.726999|0.092353|0.082639|4.102475|5.634677|8.920906|17.732668|8.914606|5.644161|4.950869|3.316637|3.147169|2.626426|2.359729|2.426547|2.821561|0.044439|0.047487|0.049637|0.039345|0.040607|0.043644|0.043284|0.036093|0.036384|0.036948|0.048876|0.060767|0.062636|0.049820|0.078853|0.092817|0.121598|0.115138|0.216136|0.500000|
|1.644964|1.500383|2.097980|1.550701|1.390404|10.870736|2.609062|2.555288|1.749910|1.868778|2.106259|2.207054|2.016434|1.805856|3.394954|2.759066|4.821039|3.088047|4.279771|0.089899|0.075298|3.545283|4.940509|5.648593|8.923414|17.732694|8.910148|5.646454|3.066993|2.816883|2.453494|2.311253|2.441129|2.801460|0.043774|0.047936|0.048426|0.039464|0.039818|0.045098|0.044793|0.036955|0.037223|0.038524|0.049523|0.061139|0.056428|0.046928|0.068954|0.076773|0.100478|0.091262|0.124337|0.214787|0.500000|
|1.647759|1.529704|2.188677|1.642790|1.474715|11.442695|2.799740|2.645352|1.851836|2.040114|2.329312|2.354112|2.075201|1.863865|3.611143|3.088908|5.760876|3.350092|5.041299|0.114088|0.088206|4.080732|5.640531|4.959226|5.647873|8.905841|17.733870|8.942981|3.713857|3.200142|2.823420|2.788624|3.105756|3.636455|0.043193|0.048244|0.048298|0.040248|0.040388|0.048658|0.047053|0.038691|0.039694|0.041176|0.054928|0.070202|0.056571|0.047643|0.070462|0.080088|0.103649|0.096444|0.107601|0.124103|0.214822|0.500000|
|1.662811|1.568314|2.279942|1.693489|1.517118|12.270784|3.031078|2.833634|2.026645|2.279476|2.692139|2.720682|2.316414|2.038879|4.349139|4.037609|7.843543|4.593359|8.252735|0.202791|0.138723|6.902843|8.858782|5.635256|4.950291|5.654329|8.969205|17.716375|6.478237|4.729183|3.950897|3.990244|4.878508|6.662825|0.043175|0.048007|0.049252|0.040875|0.041758|0.050766|0.047573|0.039492|0.041400|0.042026|0.061107|0.083605|0.062777|0.051422|0.083140|0.105412|0.132817|0.139697|0.123695|0.107503|0.124454|0.217110|0.500000|
|1.371883|1.307873|1.863507|1.341684|1.223452|10.251169|2.510148|2.464018|1.663464|1.783394|2.047801|2.183826|1.973973|1.734602|3.528274|3.010040|5.161209|3.839627|6.478096|0.114051|0.130334|7.140165|5.562384|4.971066|3.822420|3.363287|3.529587|4.373108|8.894472|17.705436|8.944944|5.650876|4.956763|5.643614|0.036286|0.038475|0.040859|0.034064|0.035753|0.039341|0.037193|0.032365|0.033831|0.033386|0.047081|0.060018|0.056040|0.045074|0.072943|0.108040|0.104517|0.223486|0.145696|0.094822|0.079710|0.084945|0.116013|0.500000|
|1.197676|1.156572|1.653257|1.200421|1.110325|9.090286|2.258390|2.185047|1.444410|1.550108|1.740810|1.803870|1.643052|1.480475|2.796962|2.339757|4.171818|2.733238|4.512680|0.085754|0.095522|4.121632|3.527762|3.150538|2.702043|2.556350|2.745843|3.222141|5.640043|8.940888|17.734051|8.908702|5.650860|4.957248|0.031738|0.033610|0.035268|0.030375|0.031644|0.035203|0.033139|0.029377|0.030858|0.030467|0.041643|0.051297|0.046034|0.038673|0.056826|0.076086|0.073139|0.114530|0.087994|0.068657|0.063326|0.070304|0.091816|0.216424|0.500000|
|1.185930|1.156687|1.672182|1.227641|1.142227|9.212680|2.324774|2.191955|1.454750|1.584497|1.770024|1.782064|1.603090|1.462096|2.706617|2.285867|4.253012|2.532080|4.258848|0.085679|0.092304|3.543208|3.077816|2.636015|2.327631|2.311899|2.592966|3.042816|4.937788|5.647109|8.910222|17.735090|8.921878|5.645257|0.031248|0.033420|0.034700|0.030485|0.031519|0.036289|0.033735|0.030035|0.031877|0.031531|0.043235|0.053095|0.044085|0.037943|0.053632|0.068540|0.066503|0.091496|0.070906|0.058528|0.057937|0.069079|0.092963|0.124300|0.214625|0.500000|
|1.339915|1.310509|1.922695|1.424409|1.316610|10.633007|2.709997|2.488197|1.699263|1.898767|2.153316|2.114940|1.848675|1.680992|3.209703|2.807901|5.511504|2.999239|5.305663|0.114346|0.116489|4.062142|3.491795|2.817965|2.479492|2.535383|2.992923|3.652477|5.638637|4.958915|5.649427|8.915387|17.733209|8.933548|0.034934|0.037987|0.039237|0.034434|0.035455|0.042683|0.039024|0.034266|0.036777|0.036470|0.052261|0.066575|0.049887|0.042955|0.061740|0.077899|0.077015|0.097290|0.073430|0.060933|0.062858|0.081111|0.121519|0.107609|0.124140|0.214826|0.500000|
|1.596730|1.542482|2.276121|1.678565|1.517580|12.623408|3.178255|2.921899|2.088761|2.382532|2.832004|2.809304|2.358019|2.080420|4.472541|4.259663|8.734371|4.673048|9.771711|0.237755|0.206246|6.779770|5.397302|3.886536|3.250665|3.311510|4.106171|5.678360|8.818132|5.624297|4.954313|5.666165|8.997958|17.687644|0.041248|0.045438|0.047349|0.040078|0.041498|0.050732|0.046147|0.039275|0.042129|0.041813|0.064404|0.089931|0.063256|0.052189|0.083958|0.112642|0.116182|0.141102|0.097870|0.076861|0.078717|0.106572|0.207223|0.123471|0.107569|0.124697|0.218474|0.500000|
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