Version2.1
2021-01-08T22:14:14Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
03-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc2c(c1)CCN(C2)C(=O)CCCCCNC(=O)N3CCC4=c5ccccc5=[NH+][C@@H]4C3 C63271089
RHF
6-31G(d)
(6D,7F)
c1ccc2c(c1)CCN(C2)C(=O)CCCCCNC(=O)N3CCC4=c5ccccc5=[NH+][C@@H]4C3
C01[X(C27H33N4O2)]
192
C1
561
O=C(N1CCC2=c3c(=[NH+][C@@H]2C1)cccc3)NCCCCCC(=O)N1CCc2c(C1)cccc2
O=C(N1CCC2=c3c(=[NH+][C@@H]2C1)cccc3)NCCCCCC(=O)N1CCc2c(C1)cccc2
O=C(CCCCCNC(=O)N1CCC2=C3C=CC=CC3=[NH+][C@@H]2C1)N4CCc5ccccc5C4
InChIKey=GSQJKTTZUUZZHH-RUZDIDTESA-O
InChI=1S/C27H32N4O2/c32-26(30-16-13-20-8-3-4-9-21(20)18-30)12-2-1-7-15-28-27(33)31-17-14-23-22-10-5-6-11-24(22)29-25(23)19-31/h3-6,8-11,25H,1-2,7,12-19H2,(H,28,33)/p+1/t25-/m1/s1
InChI=1/C27H32N4O2/c32-26(30-16-13-20-8-3-4-9-21(20)18-30)12-2-1-7-15-28-27(33)31-17-14-23-22-10-5-6-11-24(22)29-25(23)19-31/h3-6,8-11,25H,1-2,7,12-19H2,(H,28,33)/p+1/t25-/m1/s1/fC27H33N4O2/h28-29H/q+1
c1ccc2c(c1)CCN(C2)C(=O)CCCCCNC(=O)N3CCC4=c5ccccc5=[NH+][C@@H]4C3
C01[X(C27H33N4O2)]
192
C01
561
O=C(N1CCC2=c3c(=[NH+][C@@H]2C1)cccc3)NCCCCCC(=O)N1CCc2c(C1)cccc2
O=C(N1CCC2=[C]3[C]([NH][C@@H]2C1)[CH]=[CH][CH]=[CH]3)NCCCCCC(=O)N1CC[C]2[C]([CH][CH][CH][CH]2)C1
O=C(CCCCCNC(=O)N1CCC2=C3C=CC=C[C]3N[C@@H]2C1)N4CC[C]5[CH][CH][CH][CH][C]5C4
InChIKey=CWOGXSDZAWIURJ-RUZDIDTESA-N
InChI=1S/C27H33N4O2/c32-26(30-16-13-20-8-3-4-9-21(20)18-30)12-2-1-7-15-28-27(33)31-17-14-23-22-10-5-6-11-24(22)29-25(23)19-31/h3-6,8-11,25,29H,1-2,7,12-19H2,(H,28,33)/t25-/m1/s1
InChI=1/C27H33N4O2/c32-26(30-16-13-20-8-3-4-9-21(20)18-30)12-2-1-7-15-28-27(33)31-17-14-23-22-10-5-6-11-24(22)29-25(23)19-31/h3-6,8-11,25,29H,1-2,7,12-19H2,(H,28,33)/t25-/m1/s1/f/h28H
2957.4901498094
-1409.0399827
1-A
42503.0557
119
442
561
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6.71354
-31.1263 -0.9142 -0.9028
31.1528
|XX|YY|ZZ|XY|XZ|YZ|
132.5631 -183.9253 -188.7841 -15.8498 7.8152 -0.6129
|XX|YY|ZZ|XY|XZ|YZ|
212.6118 -103.8765 -108.7353 -15.8498 7.8152 -0.6129
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-2316.9938 -21.5466 18.0174 -140.4929 -34.3842 -170.5051 -28.8953 -0.2924 -14.3264 10.8510
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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445.26035
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
6.3527 7.7260 14.7870 22.2006 32.8323 45.3269 55.2418 68.3540 84.0388 85.2052 93.2771 102.2792 118.2742 145.4053 148.6675 152.7400 164.8102 181.1649 195.4519 225.5433 239.5950 263.7510 275.4395 292.2828 328.2488 337.6987 353.7476 365.4888 402.0839 414.3827 438.4742 454.5400 460.3497 474.9213 483.2193 503.2811 507.7216 522.0820 549.3828 553.1103 554.0713 559.4945 575.3827 589.1117 602.7918 622.2545 638.8241 652.1188 661.3986 683.9250 717.5054 743.4882 763.2355 785.7929 790.1355 801.4957 805.5170 829.5930 841.1550 841.6546 856.4345 867.0336 876.0587 889.3446 911.9398 930.0492 948.6244 952.8061 962.8079 978.3640 991.4469 1012.3970 1026.5761 1049.7749 1057.2342 1060.2185 1064.5934 1073.3252 1091.6047 1100.6812 1101.8977 1115.6045 1120.0011 1120.7564 1128.7751 1140.7314 1144.7686 1148.2520 1157.0573 1163.6909 1171.7107 1181.8896 1205.3647 1207.9386 1221.1331 1227.2252 1234.3587 1244.9899 1262.2426 1277.3180 1291.9845 1295.3783 1301.0575 1301.1251 1323.8162 1332.6314 1347.7552 1356.2470 1357.5975 1366.8503 1374.9700 1385.0829 1385.8734 1393.5283 1401.1807 1414.6949 1430.9090 1439.2392 1447.6782 1455.7125 1457.4075 1461.6407 1465.0746 1467.4153 1508.3373 1510.8571 1517.4216 1518.4843 1523.1368 1533.2188 1535.8169 1549.7598 1563.0012 1575.8303 1577.2658 1598.6655 1611.6120 1619.8111 1622.0359 1625.2930 1627.6218 1633.1080 1633.3748 1639.2031 1641.7061 1649.1312 1651.3458 1652.1339 1658.9519 1668.1061 1670.6872 1703.7639 1741.2987 1761.9822 1784.6564 1814.4201 1843.7997 1917.5401 1933.6527 3168.5470 3182.6930 3186.4166 3197.1186 3204.0488 3205.2464 3209.0574 3222.3931 3224.7730 3233.5314 3236.4275 3238.5926 3244.9383 3252.4767 3260.5234 3267.9177 3278.9118 3295.0026 3309.0038 3319.4045 3340.1874 3352.5237 3356.2416 3361.1585 3364.7282 3370.5092 3387.5242 3389.8363 3400.1317 3409.2433 3418.2489 3857.5464 3866.2544
5.4852 5.1240 5.3381 4.3218 5.4351 4.9290 4.3256 4.1057 3.9649 2.8502 6.3749 3.0983 3.4583 2.9164 2.5345 3.5994 3.3135 2.9664 3.2249 3.0103 3.9195 3.5239 3.3588 2.7028 4.8878 3.4726 3.2575 3.5423 3.7235 2.9703 2.9518 4.2501 3.6846 2.9475 2.6661 3.4517 4.2420 2.3785 2.3982 3.2170 3.2138 3.2403 1.9271 1.7951 2.4218 2.7384 3.1654 4.3985 4.8842 3.6931 4.9474 3.1701 2.6372 3.4493 1.0930 4.1239 4.2549 1.2155 1.4056 3.6344 1.4147 2.3504 5.3058 2.4188 4.0139 1.5213 3.8073 1.5091 3.2726 1.3624 3.0392 3.0149 2.3703 2.8643 1.6826 1.9088 1.4051 1.9532 2.8102 3.6452 1.8642 2.4635 1.3265 1.3334 2.5707 2.5090 2.4053 3.5315 1.3974 2.9836 2.4225 2.1703 3.1843 3.3331 2.2776 2.0290 1.6249 1.8829 1.4935 1.7298 2.0234 1.2331 1.6368 1.4110 1.4087 1.6832 1.3338 1.9637 1.6912 1.6155 1.3923 1.3715 1.4932 1.4644 1.5882 2.0975 1.5972 1.2279 1.6293 1.2010 1.2672 1.3297 1.3374 1.1731 1.3697 1.3865 1.4966 1.5255 1.5666 2.7631 1.6124 1.4694 1.6371 2.4336 1.8255 1.6612 1.5132 1.4450 1.7453 1.3760 1.4907 1.0997 1.1072 1.0984 1.8525 1.1342 1.1055 1.0975 1.1363 1.0894 2.3409 1.9164 5.1436 4.6122 6.2439 5.4851 6.0609 11.0005 10.0968 1.0756 1.0640 1.0633 1.0766 1.0620 1.0627 1.0994 1.0811 1.0666 1.0698 1.0920 1.0927 1.1020 1.0727 1.0740 1.0810 1.1058 1.1000 1.0985 1.0882 1.0893 1.0895 1.0978 1.1002 1.0924 1.0932 1.0983 1.0906 1.0904 1.0979 1.0996 1.0777 1.0816
0.0001 0.0002 0.0007 0.0013 0.0035 0.0060 0.0078 0.0113 0.0165 0.0122 0.0327 0.0191 0.0285 0.0363 0.0330 0.0495 0.0530 0.0574 0.0726 0.0902 0.1326 0.1444 0.1501 0.1360 0.3103 0.2333 0.2402 0.2788 0.3547 0.3005 0.3344 0.5174 0.4601 0.3917 0.3668 0.5151 0.6443 0.3820 0.4265 0.5799 0.5813 0.5976 0.3759 0.3671 0.5185 0.6247 0.7611 1.1021 1.2588 1.0178 1.5007 1.0325 0.9051 1.2549 0.4020 1.5609 1.6266 0.4929 0.5859 1.5169 0.6114 1.0410 2.3992 1.1272 1.9668 0.7753 2.0186 0.8072 1.7874 0.7683 1.7601 1.8206 1.4718 1.8598 1.1081 1.2641 0.9383 1.3257 1.9730 2.6019 1.3336 1.8064 0.9804 0.9868 1.9298 1.9236 1.8572 2.7434 1.1023 2.3805 1.9595 1.7862 2.7259 2.8654 2.0010 1.8004 1.4587 1.7195 1.4020 1.6628 1.9899 1.2191 1.6324 1.4074 1.4545 1.7612 1.4274 2.1282 1.8364 1.7783 1.5508 1.5503 1.6897 1.6755 1.8371 2.4733 1.9268 1.4985 2.0118 1.4995 1.5858 1.6737 1.6913 1.4883 1.8360 1.8647 2.0304 2.0724 2.1414 3.8270 2.2407 2.0793 2.3564 3.5606 2.6757 2.5014 2.3157 2.2338 2.7054 2.1416 2.3268 1.7281 1.7403 1.7389 2.9417 1.8174 1.7762 1.7650 1.8426 1.7860 3.8496 3.2776 9.1889 8.4365 11.7170 10.6392 12.1398 23.8316 22.2430 6.3627 6.3503 6.3608 6.4838 6.4232 6.4324 6.6708 6.6138 6.5351 6.5905 6.7392 6.7525 6.8367 6.6855 6.7274 6.8018 7.0049 7.0362 7.0867 7.0644 7.1604 7.2149 7.2859 7.3231 7.2866 7.3174 7.4260 7.3834 7.4271 7.5186 7.5701 9.4490 9.5259
0.6902 0.4583 0.8533 1.5864 0.6456 0.4356 0.1462 4.5171 1.6765 2.1729 7.6688 3.2929 0.7716 1.3452 1.2625 1.3632 0.9261 1.5763 2.0530 2.1221 2.6878 0.6370 8.5620 7.4159 15.3731 12.8517 10.2010 0.9545 22.8355 7.1032 16.7351 0.7993 6.1938 14.3263 3.5823 2.6729 25.0600 20.7542 2.1569 4.6132 3.9890 10.4469 37.6642 61.3008 64.3760 2.9203 4.9906 8.6935 17.8113 10.6191 7.8873 13.0006 24.0334 1.0058 5.0663 0.5733 29.2918 0.0876 43.1567 10.9753 87.9069 9.7520 69.5504 11.7894 3.4279 3.0178 6.0476 8.2451 0.8910 0.5136 5.9306 5.6384 14.6582 6.1756 9.3924 5.1372 3.1642 56.4439 34.4909 0.9277 29.4375 26.0333 0.5138 0.2025 21.9817 1.8667 3.7818 14.2010 1.8006 16.4417 4.9651 22.2136 12.0925 3.3114 22.3822 22.8202 0.9062 5.0339 18.7163 41.7484 17.9153 31.2282 6.4336 11.1308 71.0036 9.1215 200.0587 29.1606 43.0073 13.0040 22.7686 104.8504 53.2470 169.8342 10.0917 77.8074 92.9554 3.5986 118.7833 15.9777 5.3306 33.3846 2.3707 1.3303 6.3922 2.6421 85.0658 10.1618 68.5098 71.0285 67.7639 13.6874 69.3603 52.7756 10.2982 15.1763 52.5704 51.5645 248.4868 66.8734 54.7210 1.7067 8.0142 18.5095 132.7351 24.5296 2.6287 4.2355 11.5688 9.9845 12.2799 744.1765 12.9837 114.3544 0.9613 0.3112 487.4743 413.9483 334.0798 41.7335 1.5626 41.9530 33.3342 21.9530 43.5412 6.6881 18.6238 1.7144 18.0064 34.0192 42.4975 47.9517 9.3576 33.8758 8.8621 55.6852 12.6926 25.4634 18.3449 19.8694 4.4209 11.4944 0.6335 3.3044 27.2741 31.8081 2.0207 0.0223 0.5081 1.4813 36.9099 170.8059
0.3526 0.5572 4.8045 1.5479 1.0740 3.8817 3.2284 1.4676 2.1564 1.7033 0.8620 0.6547 1.1766 1.4571 1.2621 0.9507 2.1440 2.2806 0.4948 0.7161 1.7247 0.9465 3.0739 0.6872 1.4515 0.7435 2.2904 0.4002 5.1305 1.6778 0.5405 0.6956 5.3595 2.6818 0.2974 2.3388 1.7442 0.1456 2.3262 6.2678 1.7504 4.7006 4.0283 5.0477 3.1718 2.1428 2.8450 1.1592 4.2266 2.1764 5.6796 1.2762 22.1974 4.6008 0.0975 19.3546 2.9217 0.1831 1.0954 6.3877 7.3186 2.0383 1.7693 3.8931 0.4237 0.4229 4.0340 1.5428 3.4049 2.2093 14.8053 5.7297 0.4410 1.0116 8.2321 6.8952 0.4144 3.3941 13.9393 2.1263 0.6991 6.3738 3.7182 0.4926 23.5461 20.9865 18.8918 13.2921 3.1819 12.4073 11.5159 2.6110 9.0503 30.0262 18.7280 3.7407 1.4059 16.6637 4.1848 13.5527 1.0570 28.6995 3.0237 3.2969 4.2855 10.5641 14.4214 15.1358 5.7206 22.3575 63.3688 13.4353 39.2934 24.1719 7.6976 9.7511 3.7407 23.7441 5.6332 21.8879 13.1389 50.6835 2.9401 4.2961 14.5384 6.2485 9.6047 3.1593 13.4135 180.0554 11.0572 3.2930 1.7921 30.4869 12.7297 16.2859 88.9588 1.7159 14.7967 9.1601 7.4212 12.9882 15.7863 24.4237 80.4991 8.9965 13.2765 10.0617 7.9746 5.5890 2.2245 7.8920 89.0632 16.0380 11.0779 18.5077 50.6331 11.7599 6.7983 85.9352 83.5523 5.6429 132.9632 90.2925 46.9863 90.6769 68.2288 122.5735 67.8459 38.6706 12.5646 91.0628 50.9473 135.9739 43.0550 14.0527 50.9409 25.7330 63.3998 55.2080 88.7407 120.2003 80.2809 58.7446 79.1083 252.9139 64.1379 77.8468 123.4625 240.0848 34.3226 77.8452
0.7363 0.7499 0.7413 0.7482 0.7459 0.7498 0.7451 0.7440 0.7269 0.6657 0.6371 0.3702 0.7404 0.6356 0.6419 0.5925 0.5705 0.5914 0.7497 0.6716 0.6654 0.5964 0.7198 0.7076 0.6333 0.3194 0.2436 0.5581 0.3702 0.3781 0.7488 0.6666 0.4116 0.7423 0.7173 0.3681 0.7323 0.4741 0.2413 0.1372 0.5623 0.3029 0.4010 0.4097 0.7449 0.4534 0.2828 0.7265 0.5788 0.2556 0.1473 0.6914 0.3815 0.1218 0.2246 0.1082 0.1863 0.7351 0.5966 0.5313 0.7106 0.2628 0.1031 0.2951 0.4030 0.7322 0.6750 0.6770 0.4354 0.7397 0.4111 0.2322 0.7309 0.3396 0.4969 0.2856 0.5685 0.7235 0.4660 0.5107 0.1893 0.2237 0.7095 0.3700 0.3624 0.1064 0.4487 0.4130 0.7497 0.2893 0.4720 0.3630 0.3617 0.1915 0.3912 0.5960 0.4398 0.4609 0.3118 0.6411 0.6654 0.1572 0.4430 0.4789 0.7402 0.4268 0.5535 0.1744 0.5811 0.4348 0.4612 0.3403 0.2603 0.2237 0.6042 0.3015 0.5745 0.7157 0.6764 0.6599 0.1444 0.5402 0.6830 0.4268 0.3684 0.3068 0.3154 0.1525 0.2738 0.2018 0.3149 0.7494 0.1662 0.1816 0.3268 0.6457 0.2448 0.6149 0.6575 0.7342 0.7086 0.6737 0.5724 0.5796 0.1603 0.7498 0.5893 0.6911 0.7322 0.6857 0.5340 0.5211 0.6487 0.3013 0.6481 0.7496 0.4390 0.4124 0.2046 0.1923 0.1248 0.6833 0.2086 0.0609 0.1910 0.6385 0.1491 0.1702 0.1112 0.6766 0.6804 0.5181 0.2067 0.2136 0.5372 0.7354 0.5110 0.4773 0.3114 0.3972 0.4945 0.4321 0.3421 0.3423 0.7481 0.1349 0.6140 0.7491 0.3262 0.1364 0.1627 0.3133
0.8482 0.8571 0.8515 0.8559 0.8544 0.8570 0.8539 0.8532 0.8419 0.7993 0.7783 0.5404 0.8508 0.7772 0.7819 0.7441 0.7265 0.7433 0.8569 0.8035 0.7991 0.7471 0.8371 0.8288 0.7755 0.4841 0.3918 0.7164 0.5403 0.5487 0.8563 0.8000 0.5831 0.8521 0.8354 0.5381 0.8455 0.6433 0.3888 0.2413 0.7199 0.4649 0.5725 0.5812 0.8538 0.6239 0.4409 0.8416 0.7332 0.4072 0.2568 0.8175 0.5523 0.2171 0.3668 0.1953 0.3141 0.8473 0.7473 0.6939 0.8308 0.4162 0.1870 0.4557 0.5745 0.8454 0.8060 0.8074 0.6067 0.8503 0.5826 0.3769 0.8446 0.5071 0.6639 0.4444 0.7249 0.8396 0.6358 0.6761 0.3183 0.3656 0.8301 0.5401 0.5320 0.1923 0.6195 0.5846 0.8569 0.4487 0.6413 0.5327 0.5312 0.3215 0.5624 0.7468 0.6109 0.6310 0.4753 0.7813 0.7991 0.2717 0.6140 0.6476 0.8507 0.5982 0.7126 0.2969 0.7351 0.6061 0.6312 0.5078 0.4131 0.3657 0.7533 0.4633 0.7298 0.8343 0.8070 0.7951 0.2523 0.7015 0.8117 0.5982 0.5384 0.4695 0.4796 0.2646 0.4299 0.3359 0.4789 0.8568 0.2850 0.3073 0.4927 0.7847 0.3933 0.7615 0.7934 0.8467 0.8294 0.8051 0.7281 0.7339 0.2763 0.8570 0.7416 0.8173 0.8454 0.8135 0.6962 0.6852 0.7869 0.4631 0.7865 0.8569 0.6102 0.5840 0.3398 0.3226 0.2218 0.8119 0.3451 0.1148 0.3207 0.7794 0.2595 0.2910 0.2001 0.8071 0.8098 0.6825 0.3426 0.3520 0.6989 0.8475 0.6764 0.6462 0.4749 0.5685 0.6618 0.6035 0.5098 0.5100 0.8559 0.2378 0.7608 0.8565 0.4919 0.2401 0.2799 0.4771
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
6 6 6 6 6 6 6 6 7 6 6 8 6 6 6 6 6 7 6 8 7 6 6 6 6 6 6 6 6 6 7 1 6 1 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
3592.3487 76089.1216 77995.9344
1.00000 -0.00096 -0.00053 0.00096 0.99995 0.01009 0.00052 -0.01009 0.99995
1
0.02411 0.00114 0.00111
0.50238 0.02372 0.02314
9.14 11.12 21.28 31.94 47.24 65.22 79.48 98.35 120.91 122.59 134.21 147.16 170.17 209.21 213.90 219.76 237.13 260.66 281.21 324.51 344.72 379.48 396.30 420.53 472.28 485.87 508.96 525.86 578.51 596.20 630.87 653.98 662.34 683.31 695.24 724.11 730.50 751.16 790.44 795.80 797.19 804.99 827.85 847.60 867.28 895.29 919.13 938.25 951.61 984.02 1032.33 1069.71 1098.13 1130.58 1136.83 1153.17 1158.96 1193.60 1210.23 1210.95 1232.22 1247.47 1260.45 1279.57 1312.08 1338.13 1364.86 1370.88 1385.27 1407.65 1426.47 1456.61 1477.01 1510.39 1521.12 1525.42 1531.71 1544.28 1570.58 1583.63 1585.39 1605.11 1611.43 1612.52 1624.06 1641.26 1647.07 1652.08 1664.75 1674.29 1685.83 1700.48 1734.25 1737.95 1756.94 1765.70 1775.97 1791.26 1816.09 1837.78 1858.88 1863.76 1871.93 1872.03 1904.68 1917.36 1939.12 1951.34 1953.28 1966.59 1978.28 1992.83 1993.96 2004.98 2015.99 2035.43 2058.76 2070.74 2082.89 2094.45 2096.88 2102.97 2107.92 2111.28 2170.16 2173.79 2183.23 2184.76 2191.45 2205.96 2209.70 2229.76 2248.81 2267.27 2269.33 2300.12 2318.75 2330.55 2333.75 2338.43 2341.78 2349.68 2350.06 2358.45 2362.05 2372.73 2375.92 2377.05 2386.86 2400.03 2403.75 2451.34 2505.34 2535.10 2567.72 2610.55 2652.82 2758.91 2782.09 4558.83 4579.19 4584.54 4599.94 4609.91 4611.63 4617.12 4636.30 4639.73 4652.33 4656.50 4659.61 4668.74 4679.59 4691.17 4701.80 4717.62 4740.77 4760.92 4775.88 4805.78 4823.53 4828.88 4835.96 4841.09 4849.41 4873.89 4877.22 4892.03 4905.14 4918.10 5550.15 5562.68
0.610523
0.638343
0.639288
0.545331
-1408.429460
-1408.401639
-1408.400695
-1408.494652
3.151333D-04
MUNgauss
RevisionA2.0
retrievium
08-Jan-2021
DUDE c1ccc2c(c1)CCN(C2)C(=O)CCCCCNC(=O)N3CCC4=c5ccccc5=[NH+][C@@H]4C3 C63271089
RHF
6-31G(d)
(6D,10F)
C1
445.260352
|X|Y|Z|
41.092832 25.338066 200.428908
59.315287
31
|36.858105|
|13.721262|36.858105|
|7.966045|13.807189|36.858105|
|6.849752|7.895426|13.682024|36.858105|
|7.883190|6.828003|7.923150|13.712565|36.858105|
|13.804726|7.959003|6.923780|7.949038|13.673565|36.858105|
|5.009846|4.425446|5.014850|7.552644|12.576811|7.541768|36.858105|
|3.887945|3.761634|4.541901|6.763362|7.599678|5.026996|12.514132|36.858105|
|3.767082|3.911247|5.094254|7.731664|6.767715|4.531264|7.832202|13.093871|53.358707|
|4.429872|5.029544|7.606098|12.533344|7.491856|5.001279|6.436592|7.815658|17.887689|36.858105|
|3.046694|3.162524|3.928152|5.185504|4.716560|3.529966|5.485704|7.823360|19.107748|7.624682|36.858105|
|2.702851|2.725110|3.229786|4.112062|4.036827|3.156263|5.017457|6.968455|11.564608|5.302159|15.820319|73.516695|
|2.779855|2.996845|3.742368|4.510475|3.855693|3.052765|4.030446|4.981602|10.496518|6.517495|12.489273|14.289815|36.858105|
|2.298236|2.430807|2.888812|3.332969|3.012860|2.501744|3.221266|3.841566|6.862382|4.295936|7.540194|12.447366|12.479502|36.858105|
|2.087038|2.240847|2.627840|2.883838|2.575388|2.207115|2.645794|3.018996|5.180051|3.566636|4.890148|7.982524|7.496764|12.454513|36.858105|
|1.804683|1.907898|2.177050|2.364935|2.175873|1.906121|2.263717|2.541712|4.118017|2.805725|3.762064|6.620644|4.882066|7.507908|12.451835|36.858105|
|1.653559|1.759368|1.983154|2.098101|1.924613|1.717451|1.962620|2.158813|3.437084|2.429281|2.979066|5.153709|3.748361|4.883574|7.496457|12.500562|36.858105|
|1.482874|1.560204|1.732441|1.830479|1.708588|1.542043|1.756787|1.916422|2.967610|2.079569|2.536528|4.510521|3.015481|3.822193|4.987109|7.785578|13.028934|53.358707|
|1.366539|1.439911|1.585094|1.653791|1.544933|1.409082|1.574918|1.702819|2.607093|1.854476|2.175743|3.844244|2.540740|3.055732|3.837760|5.131380|7.806249|19.214824|36.858105|
|1.359455|1.443098|1.588687|1.640021|1.519929|1.390572|1.532497|1.652841|2.538356|1.835347|2.090683|3.637746|2.457382|2.868007|3.637528|4.491816|6.858359|11.498578|15.842235|73.516695|
|1.258114|1.314850|1.433853|1.496752|1.414375|1.299260|1.449620|1.557502|2.345947|1.659139|1.942126|3.478703|2.204462|2.614236|3.101402|4.004662|5.161203|11.144989|13.576924|14.952884|53.358707|
|1.225554|1.272157|1.385927|1.458800|1.389544|1.274331|1.440004|1.555323|2.319199|1.619181|1.928143|3.512419|2.147604|2.567362|2.930876|3.803609|4.419593|9.021001|7.670649|9.738698|17.852305|36.858105|
|1.174514|1.221051|1.330600|1.398017|1.329294|1.219429|1.376572|1.495841|2.218512|1.555079|1.829430|3.326484|2.021584|2.377463|2.676705|3.337550|3.789371|6.891046|5.859489|8.615315|10.436601|12.259442|36.858105|
|1.105935|1.152540|1.249330|1.300040|1.234139|1.140087|1.266885|1.365951|2.020652|1.433969|1.643322|2.957205|1.814052|2.082155|2.350915|2.819532|3.273916|5.648285|5.183712|8.464234|9.262800|7.711968|12.786528|36.858105|
|1.026088|1.066453|1.149337|1.192269|1.136584|1.055797|1.165762|1.251210|1.834666|1.305252|1.477633|2.661687|1.611066|1.819386|2.016521|2.351309|2.655473|4.363053|3.813047|6.467892|6.419386|5.240511|7.328021|14.031251|36.858105|
|0.976965|1.010843|1.086021|1.129231|1.082548|1.007585|1.115175|1.196614|1.739166|1.232254|1.395706|2.530702|1.501715|1.686056|1.831144|2.109543|2.305663|3.700106|3.067557|5.161417|4.980446|4.243831|5.707850|7.419028|13.218835|36.858105|
|0.916156|0.947018|1.012774|1.048773|1.007286|0.942127|1.034596|1.104715|1.598087|1.137272|1.272264|2.300975|1.361481|1.509766|1.629409|1.843982|2.004459|3.141191|2.584334|4.442678|4.087171|3.321022|4.095105|5.133826|7.961501|14.192397|36.858105|
|0.895644|0.928051|0.990327|1.019808|0.977223|0.916899|0.997859|1.060943|1.537753|1.101865|1.218462|2.189149|1.308936|1.440909|1.565514|1.756051|1.933046|2.999931|2.508751|4.420500|3.928275|3.027090|3.568714|4.652161|6.890200|7.868171|13.181957|36.858105|
|0.927945|0.964949|1.031270|1.058935|1.010528|0.947570|1.027703|1.091868|1.591993|1.145464|1.262800|2.256646|1.368437|1.508199|1.659839|1.867098|2.097363|3.271849|2.816375|5.059778|4.432905|3.269753|3.795320|5.298880|7.663121|6.612109|7.710149|14.050797|36.858105|
|0.995693|1.037534|1.114461|1.147784|1.091802|1.018811|1.111874|1.186302|1.741054|1.249599|1.391777|2.487040|1.521652|1.697196|1.891976|2.167562|2.482590|3.981845|3.552180|6.341591|5.795426|4.235667|5.111602|8.445724|13.209108|7.643985|6.814318|8.073943|13.454651|36.858105|
|1.044396|1.092803|1.176608|1.208389|1.143761|1.065992|1.159622|1.236316|1.828118|1.318027|1.464210|2.599391|1.619281|1.810159|2.054786|2.364697|2.796501|4.519603|4.255048|7.911024|6.918309|4.557772|5.143150|8.307682|8.433305|5.288867|4.651726|5.253062|7.710576|14.460988|53.358707|
|1.030671|1.080695|1.160901|1.185970|1.120634|1.047697|1.130389|1.200348|1.775893|1.288456|1.414617|2.497745|1.566496|1.734334|1.972512|2.235053|2.651778|4.170977|3.892475|7.534930|6.014353|3.834242|4.120594|5.844545|5.917936|4.233349|3.948823|4.639695|6.811183|9.269344|26.004403|0.500000|
|1.126702|1.180526|1.279578|1.321668|1.247268|1.154596|1.268987|1.361449|2.028551|1.454648|1.643326|2.921909|1.837144|2.092954|2.417575|2.872515|3.504802|5.993728|6.116814|10.994845|10.625188|6.516298|7.429399|12.758594|8.189281|5.073583|4.098597|4.149303|5.193418|8.356265|17.927932|0.244200|36.858105|
|1.171377|1.233916|1.343801|1.385300|1.298353|1.198043|1.315961|1.418158|2.127157|1.533742|1.723766|3.041500|1.947302|2.215318|2.600774|3.070483|3.846511|6.371508|6.634108|13.426742|9.547245|5.655188|6.515807|8.871070|6.219246|4.289688|3.563467|3.609169|4.401157|6.336399|12.384017|0.208214|17.566941|0.500000|
|1.168986|1.222831|1.324329|1.369611|1.294979|1.199201|1.317977|1.405980|2.102905|1.503320|1.713211|3.049408|1.926245|2.216752|2.588687|3.144439|3.940090|7.167468|7.937608|12.831473|17.955143|7.865957|6.463465|7.723186|5.560201|4.008368|3.349309|3.364292|4.019773|5.547827|10.238728|0.177538|12.280791|0.246039|36.858105|
|17.718157|8.894417|5.655745|4.940007|5.622906|8.933244|4.089871|3.251288|4.249036|3.543857|2.613851|4.210711|2.412280|2.045002|1.878760|1.648321|1.523591|1.875524|1.277568|2.261241|1.609758|1.152437|1.105125|1.044598|0.972883|0.928060|0.873035|0.854872|0.884884|0.946296|1.348994|0.027211|1.064488|0.030663|1.104231|0.500000|
|8.890135|17.718626|8.931779|5.627216|4.928714|5.652003|3.541035|3.121467|4.451122|4.108047|2.746926|4.258911|2.676159|2.217993|2.089593|1.794912|1.679102|2.032982|1.389664|2.490616|1.728929|1.223969|1.176783|1.117408|1.036547|0.981577|0.922225|0.906916|0.944350|1.012959|1.453906|0.029440|1.149095|0.033385|1.188699|0.213970|0.500000|
|5.657675|8.950064|17.680325|8.906544|5.639466|4.975377|4.088556|3.973593|6.351340|7.112140|3.775881|5.473917|3.814489|2.941478|2.746942|2.251686|2.073998|2.443107|1.648336|2.961886|2.014945|1.421672|1.368372|1.289146|1.183798|1.114157|1.038653|1.018213|1.063720|1.151190|1.660381|0.033507|1.327339|0.038927|1.370283|0.124273|0.215924|0.500000|
|8.947333|5.655320|4.976655|5.654056|8.922298|17.696349|7.026650|4.591975|5.378629|4.075372|3.199759|5.276287|2.744681|2.313597|2.039654|1.790805|1.614461|1.993442|1.340520|2.342506|1.694277|1.226700|1.173548|1.096860|1.018816|0.975831|0.913830|0.888248|0.915501|0.982065|1.394094|0.027936|1.106896|0.031777|1.150190|0.215857|0.124220|0.107876|0.500000|
|4.514490|3.982848|4.400386|6.133459|8.890673|6.451434|17.523877|8.904973|9.395485|5.480130|5.497815|9.334910|4.075503|3.339831|2.722704|2.345908|2.020391|2.468521|1.617214|2.780314|2.030576|1.482377|1.404692|1.289108|1.184009|1.131572|1.048346|1.010532|1.041290|1.128234|1.603068|0.031864|1.291353|0.037060|1.351144|0.105704|0.090639|0.102226|0.177110|0.500000|
|4.708341|3.983733|4.242976|5.717969|8.886007|7.053177|17.544158|8.867793|7.698300|4.901546|4.341564|7.447775|3.326650|2.775428|2.322950|2.031878|1.779840|2.196085|1.457025|2.520376|1.840008|1.349297|1.295850|1.195699|1.106177|1.063404|0.989768|0.954029|0.979289|1.055135|1.491510|0.029672|1.193465|0.034282|1.235145|0.111553|0.090654|0.097725|0.209576|0.303019|0.500000|
|3.258182|3.125190|3.634606|4.943453|5.531088|4.098495|8.807840|17.705055|12.541484|5.697026|7.676559|14.918191|4.761334|3.925403|3.016032|2.596975|2.176857|2.658869|1.725975|2.950887|2.161940|1.601882|1.539525|1.395737|1.278139|1.227107|1.130225|1.080256|1.108007|1.204861|1.702559|0.033601|1.380625|0.039791|1.426569|0.078230|0.074069|0.090891|0.109336|0.218473|0.207638|0.500000|
|3.793618|3.717532|4.469110|6.325868|6.734637|4.746022|8.847647|17.513000|12.486104|7.209810|6.075447|9.708407|4.319599|3.407850|2.766850|2.351482|2.028026|2.461276|1.621845|2.815852|2.022645|1.485481|1.442978|1.323531|1.217266|1.167195|1.080448|1.038191|1.066750|1.155528|1.635188|0.032431|1.317708|0.038217|1.349762|0.088726|0.086496|0.110100|0.120111|0.174244|0.217222|0.301615|0.500000|
|4.003599|4.602680|6.679806|8.894702|5.996673|4.363162|5.314192|6.731453|12.425613|17.480765|6.209709|8.253952|5.551384|3.897853|3.325872|2.656783|2.330111|2.728641|1.802934|3.191507|2.197505|1.579458|1.534306|1.419068|1.295458|1.225564|1.132803|1.097439|1.139286|1.240444|1.776674|0.035452|1.436746|0.042237|1.470144|0.091057|0.108116|0.187347|0.101002|0.123296|0.121928|0.142369|0.202786|0.500000|
|4.016047|4.734576|7.082559|8.962810|5.783427|4.284909|4.996298|5.685156|12.445123|17.666672|7.219018|8.832458|7.712852|4.787899|4.106127|3.102042|2.695222|3.073490|2.005908|3.549459|2.413091|1.711157|1.633923|1.508708|1.365668|1.280093|1.178875|1.145553|1.197104|1.311301|1.895330|0.037889|1.543154|0.045399|1.602460|0.091274|0.111904|0.208269|0.098613|0.128455|0.109908|0.127858|0.144070|0.303759|0.500000|
|2.734388|3.019856|3.839807|4.488691|3.682247|2.940460|3.713549|4.634488|9.492105|6.800898|8.877584|10.969924|17.526751|8.826899|6.869192|4.533890|3.655735|3.978439|2.507041|4.389378|2.941549|2.095778|2.005640|1.813516|1.613383|1.501841|1.363960|1.314498|1.376162|1.528765|2.216595|0.043867|1.842922|0.054791|1.906331|0.065893|0.075668|0.112958|0.072761|0.100133|0.086780|0.119625|0.118929|0.177126|0.231280|0.500000|
|2.993948|3.273205|4.117387|4.848297|4.053486|3.240694|4.034510|4.600213|9.419323|6.597398|8.891985|11.061443|17.527906|8.838906|6.854154|4.539818|3.651606|3.982109|2.489943|4.315899|2.937582|2.071817|1.930109|1.750727|1.558195|1.446938|1.317314|1.274483|1.337786|1.484472|2.161610|0.042934|1.793279|0.052689|1.899297|0.071798|0.081151|0.117188|0.079919|0.115870|0.091435|0.118390|0.109868|0.146633|0.242938|0.304049|0.500000|
|2.272384|2.359211|2.749377|3.186105|2.980350|2.498611|3.254588|3.763104|6.429989|3.915214|6.952649|12.879321|8.894601|17.571506|8.838701|6.903924|4.549638|5.087517|2.971925|4.866941|3.532531|2.570110|2.333753|2.036217|1.784391|1.660194|1.487754|1.417421|1.479783|1.661861|2.405019|0.046967|2.037879|0.059087|2.190361|0.056488|0.059656|0.076235|0.065019|0.097034|0.078061|0.109560|0.090501|0.096544|0.118223|0.173793|0.212189|0.500000|
|2.152262|2.257861|2.660176|3.076453|2.824013|2.353591|3.082149|3.786573|6.457873|3.954126|6.962731|12.808482|8.887667|17.567514|8.841082|6.878009|4.550538|5.076664|2.998649|4.966867|3.538092|2.616344|2.470613|2.136081|1.868053|1.744370|1.555662|1.472637|1.531575|1.723909|2.479909|0.048162|2.110255|0.062042|2.200045|0.053471|0.057340|0.074953|0.061015|0.087342|0.075183|0.110776|0.095439|0.103786|0.116656|0.211056|0.173844|0.305401|0.500000|
|2.061030|2.242450|2.650158|2.866572|2.513263|2.156887|2.542623|2.928514|5.026597|3.594792|4.545371|7.223927|6.857255|8.832411|17.501123|8.857130|6.907807|6.308954|3.747405|6.571208|4.081781|2.817118|2.653418|2.359992|2.028614|1.837704|1.638638|1.579515|1.678529|1.912049|2.832334|0.055674|2.440951|0.074274|2.551182|0.051506|0.058471|0.078456|0.055034|0.071135|0.062367|0.080114|0.076388|0.096295|0.115769|0.206189|0.169885|0.173357|0.211327|0.500000|
|2.170502|2.347676|2.746346|2.962574|2.627015|2.271300|2.640764|2.921008|5.023099|3.575569|4.549426|7.237435|6.886773|8.831207|17.504653|8.856962|6.880327|6.308658|3.686936|6.334491|4.064203|2.752695|2.480035|2.223001|1.919432|1.737101|1.557504|1.509955|1.608991|1.825788|2.718539|0.053790|2.326920|0.069240|2.531847|0.054294|0.061089|0.080190|0.058014|0.076199|0.064054|0.079697|0.073859|0.090633|0.117784|0.171649|0.206690|0.210413|0.173367|0.303615|0.500000|
|1.794495|1.875522|2.118731|2.313719|2.165867|1.906939|2.276625|2.518903|4.020901|2.694047|3.683100|6.677927|4.562221|6.904917|8.870921|17.492678|8.865698|9.700189|4.759116|7.176437|5.353073|3.801745|3.209854|2.703063|2.273164|2.055493|1.801336|1.711875|1.812109|2.092905|3.088178|0.059535|2.731784|0.079021|3.068696|0.045680|0.048882|0.060086|0.050141|0.066646|0.056839|0.072263|0.063898|0.069788|0.081871|0.112236|0.121190|0.208732|0.171098|0.173824|0.212637|0.500000|
|1.729839|1.818769|2.071315|2.265074|2.099586|1.836668|2.212420|2.523551|4.020857|2.699531|3.680400|6.672989|4.548143|6.904451|8.836309|17.527006|8.897264|9.709677|4.890572|7.516729|5.397665|3.985529|3.622432|2.963921|2.463213|2.230722|1.931965|1.816298|1.913874|2.226712|3.258405|0.062109|2.922332|0.086752|3.103953|0.043951|0.047460|0.059267|0.048161|0.063173|0.055647|0.072600|0.065506|0.072204|0.081070|0.120208|0.112090|0.172613|0.207731|0.211005|0.173531|0.303153|0.500000|
|1.632146|1.749920|1.979811|2.078578|1.888495|1.685315|1.910983|2.115764|3.371726|2.421609|2.878965|4.912113|3.628149|4.514403|6.780526|8.827201|17.634334|12.557005|7.245602|13.098345|6.518671|4.110355|3.774167|3.335711|2.707823|2.337974|2.036032|1.972192|2.149360|2.548174|3.928230|0.076342|3.614683|0.115030|3.849651|0.041756|0.046589|0.058103|0.043840|0.053978|0.048266|0.058838|0.055917|0.065603|0.074725|0.102684|0.096966|0.111664|0.120379|0.204523|0.168361|0.173510|0.213104|0.500000|
|1.691636|1.807527|2.030210|2.124308|1.942027|1.743998|1.955967|2.117326|3.382044|2.428082|2.887859|4.918696|3.653137|4.528623|6.860228|8.811221|17.549290|12.344088|6.778745|11.501604|6.383674|3.874243|3.291780|2.960864|2.450575|2.129555|1.878085|1.834927|2.002424|2.345081|3.628938|0.071555|3.257912|0.098327|3.761736|0.043361|0.048134|0.059185|0.045422|0.056196|0.049120|0.058730|0.055024|0.064046|0.075772|0.098165|0.103331|0.119968|0.111917|0.172162|0.206629|0.210089|0.173570|0.303370|0.500000|
|1.472821|1.537266|1.698904|1.805910|1.703464|1.539907|1.766484|1.917643|2.945466|2.037952|2.530529|4.576538|2.952088|3.779638|4.674254|7.308962|9.084140|26.032115|9.500752|10.992664|10.479630|6.959678|4.883373|3.912176|3.081427|2.665249|2.265045|2.145325|2.312571|2.783935|4.210970|0.079056|3.997619|0.112384|4.918056|0.038080|0.040753|0.048471|0.040839|0.051080|0.045141|0.054737|0.049926|0.054161|0.061030|0.077761|0.079751|0.107026|0.102365|0.115464|0.121863|0.218483|0.187426|0.180734|0.204561|0.500000|
|1.168056|1.206837|1.306187|1.372751|1.316300|1.214216|1.365425|1.463330|2.163183|1.509454|1.785668|3.266297|1.962581|2.313837|2.585629|3.253680|3.660872|6.926418|5.714875|7.865205|12.532329|17.589670|8.767643|6.804416|5.184890|4.353712|3.444030|3.124070|3.332593|4.223896|5.976388|0.103127|5.721908|0.131420|7.154497|0.030628|0.032294|0.037071|0.032604|0.039158|0.035689|0.041928|0.038801|0.040814|0.044114|0.052928|0.052934|0.065184|0.065187|0.068590|0.068432|0.092753|0.093325|0.094080|0.092710|0.154960|0.500000|
|1.291043|1.337119|1.462952|1.553014|1.481915|1.350817|1.547672|1.681644|2.514472|1.735298|2.118954|3.900052|2.361699|2.895595|3.283386|4.450564|4.917555|10.325142|7.140992|8.904802|12.380576|17.690212|8.837708|5.615569|4.175140|3.609620|2.898723|2.628974|2.781744|3.450434|4.976110|0.088387|4.893243|0.127045|5.680093|0.033611|0.035551|0.041547|0.036129|0.044412|0.040167|0.048420|0.044380|0.046830|0.050887|0.063354|0.062742|0.081294|0.082670|0.085905|0.084118|0.126286|0.133050|0.122158|0.115643|0.246010|0.303683|0.500000|
|1.138131|1.177371|1.279391|1.348887|1.290733|1.185548|1.344550|1.461654|2.147746|1.496139|1.767581|3.245134|1.923025|2.250876|2.466482|3.024971|3.272558|5.679717|4.496511|6.787386|7.595148|8.711601|17.598550|8.896860|6.815713|6.271626|4.356484|3.583931|3.614493|4.598306|5.868852|0.098166|5.474520|0.135024|4.906790|0.029792|0.031470|0.036381|0.031815|0.038114|0.035321|0.042022|0.039227|0.041057|0.043331|0.052829|0.050765|0.061808|0.065655|0.067600|0.063273|0.082036|0.092414|0.089842|0.079705|0.116203|0.214544|0.208612|0.500000|
|1.228362|1.282236|1.406140|1.480257|1.398987|1.276149|1.448224|1.587566|2.370320|1.662412|1.964208|3.557588|2.190804|2.595681|2.956474|3.713294|4.236025|7.527603|6.182664|9.307882|9.258144|8.808353|17.535675|9.024393|5.852835|4.759910|3.595070|3.194727|3.402043|4.440202|6.261656|0.106146|6.561495|0.185554|5.556523|0.031990|0.034277|0.040314|0.033990|0.040876|0.037758|0.045330|0.042647|0.045771|0.048625|0.060936|0.057548|0.069562|0.075774|0.082807|0.074691|0.095753|0.115207|0.121564|0.098703|0.140040|0.173476|0.218266|0.301532|0.500000|
|0.991895|1.023730|1.101303|1.150687|1.106013|1.027001|1.145504|1.233498|1.787921|1.258759|1.440050|2.628629|1.541298|1.739821|1.871668|2.166941|2.325450|3.735841|3.009619|4.962764|4.843936|4.345342|5.990889|6.553611|8.714407|17.745099|9.023333|5.588498|4.817183|5.497172|5.834476|0.098105|4.423886|0.107395|3.676994|0.026145|0.027534|0.031302|0.027668|0.032302|0.030373|0.035299|0.033410|0.034779|0.036200|0.042707|0.041015|0.047695|0.050414|0.051986|0.048930|0.058844|0.064489|0.065137|0.059067|0.075583|0.123601|0.105921|0.207026|0.138984|0.500000|
|0.884096|0.911444|0.972627|1.008153|0.971501|0.910119|0.999910|1.066808|1.535101|1.090539|1.218677|2.210751|1.294551|1.429389|1.526840|1.715217|1.837589|2.846285|2.294634|3.933387|3.571990|2.920805|3.518436|4.101131|5.629596|9.042754|17.756497|8.773448|5.586710|4.926949|5.017194|0.089905|3.352864|0.083151|2.849175|0.023434|0.024647|0.027644|0.024576|0.028126|0.026654|0.030372|0.029030|0.030207|0.031275|0.036000|0.034746|0.039207|0.041031|0.042600|0.040509|0.046712|0.050049|0.051712|0.047889|0.057412|0.084460|0.072687|0.106646|0.087515|0.215509|0.500000|
|0.853103|0.882903|0.939137|0.965105|0.926525|0.872086|0.944957|1.001732|1.446526|1.038461|1.140624|2.048112|1.219578|1.332898|1.439281|1.597985|1.745103|2.670557|2.204380|3.904130|3.392159|2.592525|2.974524|3.685326|4.962319|5.657520|8.803186|17.722930|9.091498|5.702127|5.710954|0.108452|3.396437|0.084347|2.862179|0.022667|0.024004|0.026799|0.023500|0.026559|0.025157|0.028307|0.027276|0.028758|0.029925|0.034039|0.033044|0.036458|0.037796|0.040350|0.038687|0.043371|0.045776|0.049422|0.046308|0.053221|0.074459|0.063746|0.083487|0.075341|0.124051|0.215685|0.500000|
|0.906264|0.943508|1.005848|1.028447|0.980662|0.922347|0.993326|1.051487|1.532906|1.108282|1.210348|2.154200|1.312089|1.435481|1.581196|1.760276|1.981833|3.046363|2.618274|4.790700|4.033849|2.888382|3.228934|4.299089|5.498313|4.817907|5.522366|8.947343|17.752608|8.755577|9.228267|0.192526|4.540081|0.110849|3.677291|0.024047|0.025721|0.028857|0.024744|0.027941|0.026303|0.029547|0.028559|0.030623|0.032208|0.036706|0.035796|0.039105|0.040281|0.044496|0.042878|0.047462|0.049692|0.056513|0.053173|0.059673|0.081550|0.069225|0.084698|0.082168|0.105254|0.123175|0.216832|0.500000|
|1.184285|1.243672|1.345532|1.382630|1.302115|1.208809|1.315684|1.396970|2.097840|1.512632|1.700418|2.998961|1.925272|2.191855|2.589798|3.080172|3.951834|6.794548|7.523083|14.180418|12.491828|5.691043|4.838777|5.595659|4.437586|3.356692|2.924196|3.020991|3.642072|4.741181|9.007546|0.178051|8.780099|0.216927|17.691781|0.031096|0.033699|0.038818|0.032127|0.037458|0.034181|0.039141|0.037242|0.041029|0.045043|0.053064|0.053275|0.059983|0.059642|0.071195|0.071682|0.083133|0.082347|0.108014|0.109381|0.126732|0.146117|0.127298|0.107585|0.124160|0.085602|0.070126|0.073037|0.096598|0.500000|
|1.116250|1.161852|1.251405|1.294729|1.232300|1.146112|1.257326|1.334296|1.980167|1.411205|1.607133|2.877625|1.784591|2.041405|2.333634|2.801238|3.358952|5.942965|5.794348|9.218545|12.519409|7.209109|5.812432|6.964131|5.608568|4.161231|3.520297|3.544812|4.201778|5.639574|9.522795|0.165729|8.784954|0.173901|17.580443|0.029383|0.031381|0.035803|0.030659|0.035896|0.032853|0.037708|0.035558|0.038266|0.041568|0.048771|0.048981|0.056670|0.056330|0.063286|0.063667|0.077675|0.077020|0.089647|0.090158|0.120070|0.218511|0.145992|0.132073|0.131758|0.105140|0.083093|0.083730|0.106255|0.300752|0.500000|
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