Version2.0 2020-03-02T07:00:23Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 26-Dec-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1[C@H]([C@@H](N(N1)c2ccccc2)[NH+]3CCC(CC3)C(=O)NCCC4=c5ccccc5=[NH+]C4)NC(=O)C C63694190 RHF 6-31G(d) (6D,7F) C[C@H]1[C@H]([C@@H](N(N1)c2ccccc2)[NH+]3CCC(CC3)C(=O)NCCC4=c5ccccc5=[NH+]C4)NC(=O)C C01[X(C28H38N6O2)] 216 C1 616 CC(=O)N[C@@H]1[C@H](C)NN([C@H]1[NH+]1CCC(CC1)C(=O)NCCC1=c2ccccc2=[NH+]C1)c1ccccc1 CC(=O)N[C@@H]1[C@H](C)NN([C@H]1[NH+]1CCC(CC1)C(=O)NCCC1=c2ccccc2=[NH+]C1)c1ccccc1 C[C@@H]1NN([C@H]([C@@H]1NC(C)=O)[NH+]2CCC(CC2)C(=O)NCCC3=C4C=CC=CC4=[NH+]C3)c5ccccc5 InChIKey=WPINJYCKPFMIFX-RPFZEFQRSA-P InChI=1S/C28H36N6O2/c1-19-26(31-20(2)35)28(34(32-19)23-8-4-3-5-9-23)33-16-13-21(14-17-33)27(36)29-15-12-22-18-30-25-11-7-6-10-24(22)25/h3-11,19,21,26,28,32H,12-18H2,1-2H3,(H,29,36)(H,31,35)/p+2/t19-,26+,28+/m0/s1 InChI=1/C28H36N6O2/c1-19-26(31-20(2)35)28(34(32-19)23-8-4-3-5-9-23)33-16-13-21(14-17-33)27(36)29-15-12-22-18-30-25-11-7-6-10-24(22)25/h3-11,19,21,26,28,32H,12-18H2,1-2H3,(H,29,36)(H,31,35)/p+2/t19-,26+,28+/m0/s1/fC28H38N6O2/h29-31,33H/q+2 C[C@H]1[C@H]([C@@H](N(N1)c2ccccc2)[NH+]3CCC(CC3)C(=O)NCCC4=c5ccccc5=[NH+]C4)NC(=O)C C01[X(C28H38N6O2)] 216 C01 616 CC(=O)N[C@@H]1[C@H](C)NN([C@H]1[NH+]1CCC(CC1)C(=O)NCCC1=c2ccccc2=[NH+]C1)c1ccccc1 CC(=O)N[C@@H]1[C@H](C)NN([C@H]1[N@@H]1CC[C@H](CC1)C(=O)NCCC1=C2C=CC=C[C@@H]2NC1)c1ccccc1 C[C@@H]1NN([C@H]([C@@H]1NC(C)=O)[NH]2CC[C@H](CC2)C(=O)NCCC3=C4C=CC=C[C@@H]4NC3)c5ccccc5 InChIKey=FRYAUKIILGRYBJ-NHJHCIEMSA-N InChI=1S/C28H39N6O2/c1-19-26(31-20(2)35)28(34(32-19)23-8-4-3-5-9-23)33-16-13-21(14-17-33)27(36)29-15-12-22-18-30-25-11-7-6-10-24(22)25/h3-11,19,21,25-26,28,30,32-33H,12-18H2,1-2H3,(H,29,36)(H,31,35)/t19-,25-,26+,28+/m0/s1 InChI=1/C28H39N6O2/c1-19-26(31-20(2)35)28(34(32-19)23-8-4-3-5-9-23)33-16-13-21(14-17-33)27(36)29-15-12-22-18-30-25-11-7-6-10-24(22)25/h3-11,19,21,25-26,28,30,32-33H,12-18H2,1-2H3,(H,29,36)(H,31,35)/t19-,25-,26+,28+/m0/s1/f/h29,31H 3730.2509590560 -1558.4100812 1-A 33166.9673 131 485 616 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.71289 -20.69469 -15.87855 -15.83212 -15.77926 -15.76813 -15.75782 -15.75175 -11.53975 -11.53612 -11.51559 -11.50675 -11.50481 -11.49634 -11.47796 -11.47231 -11.46916 -11.46762 -11.46240 -11.46093 -11.45593 -11.44174 -11.44049 -11.43953 -11.43828 -11.43564 -11.43202 -11.42799 -11.42445 -11.38852 -11.38318 -11.38290 -11.37969 -11.37805 -11.37787 -11.37619 -1.58338 -1.56443 -1.54058 -1.53724 -1.49244 -1.42880 -1.40902 -1.35920 -1.32668 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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| 8.4107 11.1689 18.6576 21.9011 26.5008 28.8108 35.3836 57.7843 59.8807 64.9832 72.1046 79.3464 86.8712 102.1972 123.4074 126.7064 138.4148 169.8563 181.3433 197.2197 212.6051 217.8588 224.7940 230.7318 239.5535 257.4782 266.0624 281.6728 289.7922 300.1410 309.5152 331.4601 352.2347 373.2120 394.1697 425.5627 432.2374 456.5008 460.1515 461.5295 467.7734 484.7080 498.8654 505.8576 515.3233 520.7753 535.1613 545.7634 557.9494 581.4937 591.9579 598.2687 620.5319 640.6118 662.3724 677.4427 685.6309 705.5501 735.7817 742.5857 762.0411 777.5324 788.6429 804.1369 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1655.7128 1660.1803 1660.9715 1672.5633 1692.0766 1704.5056 1744.9097 1773.7415 1784.6855 1802.7801 1849.6230 1940.1843 1947.2186 3210.2514 3215.8706 3224.8041 3233.1241 3234.4726 3236.5763 3250.0022 3252.0343 3261.6853 3269.6443 3277.0671 3280.0819 3280.3787 3283.5366 3293.1012 3294.2672 3296.0096 3312.1921 3314.7452 3318.7752 3331.7834 3338.6292 3358.4872 3366.4114 3376.2232 3376.4972 3384.9998 3393.4549 3394.0588 3401.8137 3404.2150 3411.7815 3419.9874 3657.5926 3663.4733 3862.6096 3891.3170 3894.0100 4.9060 5.6028 4.4861 5.2346 4.3736 4.7200 4.6373 1.6637 2.5139 2.1914 4.5208 4.9904 4.4870 3.9616 4.1544 3.9453 4.6444 4.5701 3.9292 2.9565 3.6659 3.6946 2.6332 3.4705 2.5034 2.3604 2.6773 2.1747 2.1760 2.8816 2.9124 3.7995 4.0103 4.2532 3.5356 3.4039 2.9871 2.6826 1.7230 1.8158 3.1011 1.2743 3.2532 3.4591 3.3187 2.9036 2.4108 2.9939 1.9190 4.9773 2.9162 1.6045 3.3039 4.1361 3.6952 6.2455 2.8539 4.1046 4.1138 3.3675 3.1513 1.9810 4.6244 2.1007 4.1328 5.9861 2.2060 1.4141 1.6713 2.2671 1.6362 4.6962 2.7240 4.0884 1.4826 1.2582 4.9894 2.6221 2.6562 2.1985 2.1863 2.0157 1.7657 2.6394 1.9953 2.0386 2.3973 1.6169 4.5958 2.2052 2.1686 3.3678 1.3862 2.1774 1.3605 2.4876 2.1599 3.0027 1.3495 1.6936 1.3969 3.0177 2.5604 1.8953 2.2630 2.0016 1.9472 1.6781 2.8813 2.4196 2.0517 2.0116 2.0252 2.1066 1.5871 1.1563 1.1769 2.7334 1.1875 2.5218 1.6556 1.7391 1.5664 1.2488 1.3275 1.6695 1.5003 2.0114 1.8926 2.0157 1.3070 1.2782 1.3227 1.4208 1.3836 1.1152 1.3029 1.2573 1.8829 1.3580 1.3804 1.4194 1.3408 2.3756 1.3275 1.2812 1.2892 1.2852 2.6008 1.3532 1.4940 1.3538 1.3133 1.6595 1.0640 1.6767 1.3826 1.0626 1.0839 1.3114 1.1081 1.1738 1.2462 1.1304 1.1279 1.1624 1.1301 1.7170 2.2103 1.6328 2.0060 5.0417 4.6532 5.3333 5.2810 6.1039 8.8402 8.6144 1.0863 1.0415 1.0401 1.0619 1.0601 1.0624 1.0605 1.0867 1.0608 1.0852 1.1028 1.1051 1.1015 1.0994 1.1007 1.0738 1.1073 1.1022 1.0640 1.1094 1.0873 1.1034 1.0901 1.1062 1.0911 1.1084 1.0926 1.0909 1.0960 1.0904 1.0991 1.0983 1.0998 1.0777 1.0760 1.0820 1.0801 1.0786 0.0002 0.0004 0.0009 0.0015 0.0018 0.0023 0.0034 0.0033 0.0053 0.0055 0.0138 0.0185 0.0200 0.0244 0.0373 0.0373 0.0524 0.0777 0.0761 0.0678 0.0976 0.1033 0.0784 0.1089 0.0846 0.0922 0.1117 0.1017 0.1077 0.1529 0.1644 0.2459 0.2932 0.3490 0.3237 0.3632 0.3288 0.3294 0.2150 0.2279 0.3998 0.1764 0.4770 0.5215 0.5193 0.4640 0.4068 0.5254 0.3520 0.9916 0.6021 0.3384 0.7495 1.0001 0.9552 1.6887 0.7904 1.2039 1.3122 1.0941 1.0782 0.7056 1.6946 0.8003 1.6784 2.4710 0.9318 0.6113 0.7383 1.0135 0.7542 2.3335 1.4210 2.1657 0.7910 0.6768 2.6843 1.5176 1.5744 1.3243 1.3373 1.2440 1.1414 1.7204 1.3066 1.3455 1.6165 1.1177 3.2243 1.5759 1.5602 2.4370 1.0065 1.6011 1.0077 1.8466 1.6404 2.2912 1.0421 1.3337 1.1083 2.4000 2.0674 1.5381 1.8418 1.6473 1.6132 1.4164 2.4956 2.1353 1.8862 1.8689 1.9125 2.0013 1.5258 1.1436 1.1777 2.7483 1.2012 2.6038 1.7227 1.8309 1.6566 1.3999 1.4971 1.8944 1.7323 2.3539 2.2487 2.4268 1.5881 1.5791 1.6531 1.7931 1.7572 1.4244 1.6826 1.6547 2.4883 1.8144 1.8518 1.9403 1.8489 3.3134 1.8858 1.8255 1.8457 1.8479 3.7722 1.9775 2.1958 2.0091 1.9559 2.4896 1.6173 2.5806 2.1373 1.6558 1.6938 2.0500 1.7436 1.8559 1.9729 1.8040 1.8077 1.8775 1.8352 2.7909 3.6431 2.7544 3.4339 9.0442 8.6254 10.0086 10.1124 12.3033 19.6065 19.2443 6.5962 6.3459 6.3728 6.5397 6.5344 6.5574 6.5995 6.7712 6.6494 6.8353 6.9779 7.0052 6.9834 6.9839 7.0328 6.8661 7.0875 7.1246 6.8882 7.1992 7.1112 7.2466 7.2446 7.3863 7.3282 7.4454 7.3758 7.4018 7.4386 7.4348 7.5048 7.5323 7.5788 8.4945 8.5087 9.5115 9.6360 9.6362 0.0296 0.8432 0.1263 0.6336 1.2471 3.4818 1.8279 1.3852 0.9180 1.1203 0.8218 4.8915 11.8927 1.4211 5.5934 2.9480 6.1521 1.8160 8.9928 17.7343 13.1979 4.4140 3.4978 0.1042 0.6793 3.9442 3.9970 0.3786 5.0445 1.6110 0.9045 1.1809 42.2696 5.9866 5.1802 2.7934 28.8219 14.9321 32.9364 22.8330 12.8333 87.8401 14.0251 8.1142 2.9169 12.1263 3.6911 5.8455 43.1156 8.8381 7.0161 62.0017 8.5582 7.1541 27.4192 0.5913 6.9706 0.3222 1.9372 2.8789 1.3461 38.0759 29.9772 5.0388 8.4708 9.8473 1.0730 101.2491 40.2807 8.4986 0.3721 0.0403 2.5482 15.0478 10.1786 0.4778 4.0424 37.2257 17.1760 70.2775 17.0258 27.4794 10.6124 11.1762 14.2030 15.5920 14.3694 44.9988 4.3051 7.2960 1.7637 13.5112 0.3240 0.9383 0.7723 16.8047 2.5875 4.5042 0.0901 34.8498 1.6156 29.1950 25.5129 3.2053 24.8040 16.0438 36.8110 4.7458 12.5959 3.9555 28.7627 19.5264 1.1658 3.1414 71.7712 0.3089 14.3694 24.4003 1.0585 11.5920 135.5417 66.8945 3.4034 26.0086 18.9445 35.4430 71.7023 46.3772 38.5805 67.1184 3.1118 54.5686 1.1708 4.6920 1.3572 44.0429 7.9329 11.1709 29.3083 33.6402 6.1032 0.9569 6.9835 73.5319 41.9599 106.3574 54.9837 10.0530 122.2627 23.5818 2.6750 6.8416 67.3112 25.8288 26.5200 11.5331 5.9542 9.2741 8.1670 71.8590 21.6667 25.1233 32.8336 42.3698 16.6483 30.6440 45.3027 119.4854 63.8048 257.2687 399.4898 15.5592 74.8795 6.9406 8.9261 442.6695 196.8066 290.1335 16.1061 17.4093 1.9007 10.7229 2.9903 5.1184 2.7340 7.1675 23.2197 20.1009 7.1561 0.3579 11.3071 25.8725 6.7971 31.4171 0.1118 8.2463 1.7843 11.0207 4.5478 3.4147 11.5834 1.8347 0.4374 3.1627 4.5441 1.2323 14.5796 0.2955 7.0929 0.0030 0.6743 50.3311 2.5237 217.0652 55.0024 60.3379 6.4235 1.3179 3.2532 1.2049 4.5522 1.8493 1.5938 1.1728 0.8876 2.8407 1.1942 0.9812 0.1056 4.0292 1.4422 0.1714 1.1275 0.6484 0.2431 1.1080 0.4567 1.1116 0.5192 2.0349 0.4059 0.8482 1.3184 0.8533 1.8504 0.8551 0.6315 0.6415 0.4381 2.7047 1.4094 2.5612 1.7360 0.2882 1.3421 0.5809 0.8836 0.6942 2.4374 1.9522 1.3677 0.4135 1.9146 0.7254 5.9033 6.8658 2.4928 4.7354 2.7065 3.8058 5.1800 5.9536 2.9134 3.1182 0.7998 3.2378 1.2176 1.2582 8.2948 3.9536 3.8611 1.4331 17.5401 6.7797 1.1823 3.1656 2.1166 8.4550 2.3517 4.4220 1.2276 2.2666 4.1267 1.8300 8.5385 6.3403 14.9910 1.5418 3.6698 11.3845 5.3034 0.9184 11.2642 2.2313 20.0122 8.5685 2.2339 45.9095 0.2573 16.3462 7.7324 10.6391 2.3007 4.1069 0.1163 1.4214 3.6984 1.2213 2.5153 0.4552 3.0489 4.1644 5.1175 4.3444 5.8872 3.6850 2.3369 7.2730 2.3111 6.3401 15.4207 4.3907 16.1462 4.8936 9.1543 8.9121 12.3209 9.7794 0.5229 4.0589 9.0172 6.2067 6.1349 11.3298 98.8767 7.9136 28.6309 19.2317 5.1803 7.3592 2.9893 26.1607 3.8389 4.1634 12.7542 1.3062 2.6657 7.7220 3.7778 82.6176 1.7203 20.4132 45.7711 15.5968 3.4298 1.1052 6.1925 130.3695 5.3402 25.0833 12.9730 6.4134 8.0905 12.4393 19.2752 124.8019 1.0745 9.3428 23.7505 7.4712 2.5247 6.0556 8.7848 92.3486 0.7018 4.0550 5.2575 76.7992 24.1257 8.2092 38.4688 142.8292 4.8143 3.1912 46.8276 98.9747 117.9854 27.1000 152.1550 94.8184 132.1181 42.2834 33.9771 46.0103 37.7615 76.6846 37.6615 54.6933 64.4438 77.0741 88.4339 90.0881 59.9745 9.0863 31.4625 63.9333 40.4570 42.8461 46.7173 26.5164 94.0636 58.7755 36.5962 78.3853 263.2690 119.4252 217.3794 36.5983 53.0208 95.2842 45.3552 44.4927 0.7499 0.7480 0.7499 0.7497 0.7483 0.7366 0.7409 0.7354 0.7294 0.7338 0.6362 0.5910 0.6358 0.7491 0.7412 0.7290 0.4951 0.4060 0.1460 0.6455 0.6910 0.7450 0.6619 0.4407 0.3117 0.5288 0.2228 0.5378 0.3936 0.2817 0.3043 0.7447 0.7173 0.3004 0.4641 0.1224 0.6622 0.3697 0.5949 0.7078 0.6388 0.5020 0.3076 0.7123 0.7494 0.6949 0.3268 0.7500 0.2994 0.3910 0.5131 0.4207 0.4463 0.6816 0.2490 0.7101 0.2187 0.3000 0.2671 0.7083 0.6064 0.4860 0.1313 0.6070 0.7432 0.2789 0.1064 0.6362 0.3038 0.2364 0.5805 0.1107 0.6838 0.1977 0.7451 0.7489 0.7497 0.1291 0.2876 0.7210 0.1478 0.7248 0.5185 0.5979 0.3405 0.6623 0.0696 0.2636 0.1633 0.0963 0.5847 0.3201 0.5532 0.6615 0.7475 0.0632 0.3408 0.7480 0.6120 0.4462 0.7496 0.4135 0.7471 0.6157 0.4959 0.7169 0.5837 0.7258 0.7121 0.7416 0.2301 0.6570 0.5187 0.5336 0.1332 0.5429 0.2867 0.7463 0.4548 0.3312 0.7087 0.5399 0.5354 0.5057 0.2971 0.7484 0.7139 0.1862 0.2296 0.1744 0.4021 0.6979 0.5872 0.3173 0.4953 0.5670 0.7255 0.6666 0.4977 0.3940 0.6572 0.7363 0.7500 0.1685 0.4447 0.3066 0.4022 0.5513 0.6159 0.6388 0.4591 0.2871 0.5909 0.6689 0.7471 0.6983 0.6318 0.7388 0.7458 0.2910 0.4818 0.5311 0.1943 0.7318 0.6933 0.7499 0.4290 0.1976 0.3712 0.6158 0.2309 0.6562 0.3509 0.7486 0.5454 0.3873 0.3284 0.3464 0.2994 0.0052 0.0301 0.5544 0.1915 0.0310 0.0751 0.6386 0.2769 0.6318 0.6209 0.7229 0.7426 0.4342 0.7180 0.0321 0.7047 0.6128 0.0331 0.6462 0.1071 0.6458 0.3607 0.5168 0.7490 0.7449 0.6216 0.6215 0.7488 0.7470 0.1142 0.3273 0.1254 0.1749 0.2503 0.3271 0.1707 0.1909 0.8571 0.8558 0.8571 0.8569 0.8560 0.8484 0.8512 0.8475 0.8435 0.8465 0.7776 0.7429 0.7774 0.8565 0.8514 0.8433 0.6623 0.5776 0.2548 0.7845 0.8173 0.8539 0.7965 0.6118 0.4753 0.6918 0.3644 0.6994 0.5649 0.4396 0.4666 0.8537 0.8354 0.4621 0.6340 0.2181 0.7968 0.5399 0.7460 0.8289 0.7796 0.6684 0.4705 0.8320 0.8567 0.8200 0.4926 0.8571 0.4608 0.5622 0.6782 0.5922 0.6171 0.8107 0.3987 0.8304 0.3589 0.4616 0.4215 0.8292 0.7550 0.6541 0.2322 0.7554 0.8527 0.4362 0.1923 0.7776 0.4661 0.3824 0.7345 0.1994 0.8122 0.3301 0.8539 0.8565 0.8569 0.2287 0.4467 0.8379 0.2576 0.8404 0.6829 0.7483 0.5081 0.7969 0.1301 0.4173 0.2807 0.1757 0.7379 0.4849 0.7124 0.7963 0.8555 0.1190 0.5084 0.8558 0.7593 0.6171 0.8569 0.5851 0.8552 0.7622 0.6630 0.8351 0.7372 0.8411 0.8318 0.8516 0.3741 0.7930 0.6831 0.6959 0.2351 0.7038 0.4456 0.8547 0.6253 0.4976 0.8295 0.7012 0.6974 0.6717 0.4581 0.8561 0.8331 0.3140 0.3734 0.2970 0.5735 0.8221 0.7399 0.4818 0.6625 0.7237 0.8409 0.8000 0.6646 0.5653 0.7931 0.8481 0.8571 0.2884 0.6157 0.4693 0.5737 0.7107 0.7623 0.7796 0.6293 0.4461 0.7428 0.8016 0.8552 0.8224 0.7743 0.8498 0.8544 0.4508 0.6503 0.6937 0.3254 0.8451 0.8189 0.8571 0.6004 0.3299 0.5414 0.7622 0.3751 0.7924 0.5195 0.8562 0.7058 0.5584 0.4944 0.5146 0.4608 0.0104 0.0584 0.7133 0.3215 0.0602 0.1397 0.7794 0.4337 0.7744 0.7661 0.8392 0.8523 0.6055 0.8359 0.0622 0.8268 0.7599 0.0640 0.7851 0.1934 0.7848 0.5302 0.6814 0.8565 0.8538 0.7667 0.7665 0.8564 0.8552 0.2050 0.4932 0.2228 0.2977 0.4004 0.4930 0.2916 0.3206 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 6 6 1 6 1 6 1 7 7 6 6 6 6 6 6 7 1 6 6 6 6 6 6 8 7 6 6 6 6 6 6 6 6 6 7 1 6 7 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 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 14.00307 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 1.00783 1.00783 1.00783 1.00783 1.00783 8667.5150 54303.3133 58935.8978 0.99999 -0.00372 0.00024 0.00372 0.99999 -0.00302 -0.00023 0.00302 1.00000 1 0.00999 0.00160 0.00147 0.20822 0.03323 0.03062 12.10 16.07 26.84 31.51 38.13 41.45 50.91 83.14 86.16 93.50 103.74 114.16 124.99 147.04 177.56 182.30 199.15 244.39 260.91 283.76 305.89 313.45 323.43 331.97 344.66 370.45 382.80 405.26 416.95 431.84 445.32 476.90 506.79 536.97 567.12 612.29 621.89 656.80 662.06 664.04 673.02 697.39 717.76 727.82 741.44 749.28 769.98 785.23 802.76 836.64 851.70 860.78 892.81 921.70 953.01 974.69 986.47 1015.13 1058.63 1068.42 1096.41 1118.70 1134.68 1156.97 1194.51 1204.30 1218.21 1232.37 1245.78 1253.29 1272.58 1321.28 1353.81 1364.24 1369.18 1374.79 1374.86 1425.99 1443.10 1454.77 1466.01 1472.53 1507.01 1513.34 1516.83 1522.80 1539.20 1558.39 1570.03 1584.55 1589.88 1594.50 1597.23 1607.33 1613.24 1614.96 1633.52 1637.39 1647.15 1663.36 1669.57 1671.60 1684.33 1688.57 1691.03 1700.46 1706.10 1722.06 1744.46 1760.87 1797.24 1806.73 1821.54 1826.95 1837.89 1864.11 1875.11 1879.53 1885.21 1904.64 1912.06 1923.25 1927.64 1984.57 1990.60 1996.71 2014.17 2027.74 2043.17 2056.72 2066.15 2083.42 2095.48 2105.71 2112.43 2118.37 2130.07 2150.31 2154.82 2166.61 2171.02 2191.55 2201.16 2213.69 2234.02 2237.44 2242.77 2247.60 2257.41 2265.92 2272.47 2283.43 2287.47 2295.86 2310.92 2325.42 2330.50 2339.89 2343.18 2343.57 2351.24 2356.96 2358.47 2367.91 2372.98 2382.20 2388.63 2389.77 2406.45 2434.52 2452.40 2510.54 2552.02 2567.76 2593.80 2661.19 2791.49 2801.61 4618.84 4626.92 4639.77 4651.74 4653.68 4656.71 4676.03 4678.95 4692.84 4704.29 4714.97 4719.31 4719.73 4724.28 4738.04 4739.72 4742.22 4765.51 4769.18 4774.98 4793.69 4803.54 4832.11 4843.52 4857.63 4858.03 4870.26 4882.42 4883.29 4894.45 4897.91 4908.79 4920.60 5262.46 5270.92 5557.43 5598.74 5602.61 0.692135 0.724132 0.725077 0.622174 -1557.717947 -1557.685949 -1557.685005 -1557.787908 3.451384D-04 MUNgauss RevisionA2.0 retrievium 02-Mar-2020 DUDE C[C@H]1[C@H]([C@@H](N(N1)c2ccccc2)[NH+]3CCC(CC3)C(=O)NCCC4=c5ccccc5=[NH+]C4)NC(=O)C C63694190 RHF 6-31G(d) (6D,10F) C1 490.305625 |X|Y|Z| 61.741287 36.473356 167.404941 72.239249 30 6 7 25 5 |36.858105| |12.511349|36.858105| |8.975432|17.587628|0.500000| |7.230646|12.276910|0.248049|36.858105| |6.109734|8.661963|0.224455|17.604798|0.500000| |5.013920|7.934269|0.190117|12.303762|0.240641|36.858105| |4.261301|5.885027|0.139577|8.750877|0.186531|17.681920|0.500000| |5.234264|8.465895|0.206764|8.033394|0.166459|13.271381|0.248249|53.358707| |7.716228|13.138541|0.258726|8.023039|0.161142|8.116175|0.174352|18.243323|53.358707| |3.937346|5.306922|0.135054|5.168421|0.116891|7.679764|0.197369|18.088562|10.772791|36.858105| |3.352769|4.281792|0.117311|3.980107|0.095926|5.293771|0.134192|10.711489|7.997459|13.731268|36.858105| |2.752771|3.308525|0.089986|3.151881|0.077684|3.986740|0.107738|7.013448|5.806967|7.934024|13.754988|36.858105| |2.575619|3.025024|0.079895|2.979894|0.073054|3.740568|0.107237|6.163911|5.217849|6.868106|7.934845|13.743306|36.858105| |2.813581|3.328088|0.084855|3.390594|0.081113|4.352153|0.132262|6.954453|5.800498|7.928812|6.870288|7.936289|13.745887|36.858105| |3.467524|4.327279|0.106594|4.497788|0.102606|6.251195|0.193960|10.506546|7.991635|13.706977|7.924649|6.869892|7.934101|13.750309|36.858105| |3.863303|5.511771|0.156376|7.275571|0.197780|12.431557|0.255979|10.928964|7.343631|6.044961|4.931306|3.810905|3.474819|3.803220|4.907777|53.358707| |3.437038|4.726317|0.133347|5.619456|0.146047|9.485470|0.226629|10.860128|6.915663|7.072472|5.943415|4.532594|4.059531|4.367555|5.573695|25.650480|0.500000| |3.875292|5.435478|0.178129|6.138789|0.185925|7.429123|0.155131|8.734715|6.758913|4.849396|4.441073|3.444292|3.019242|3.137311|3.830831|17.302450|0.261746|36.858105| |2.970494|3.798122|0.120180|4.156979|0.125121|4.905778|0.116312|6.118202|4.945524|3.893546|3.839129|3.167637|2.778684|2.798118|3.225262|10.439861|0.203397|12.494226|36.858105| |2.622166|3.228185|0.097426|3.735751|0.115390|4.289690|0.109142|5.012362|4.148518|3.282246|3.141258|2.711648|2.484383|2.551442|2.895979|8.799926|0.166876|7.509813|12.396258|36.858105| |2.641514|3.277584|0.094196|4.011816|0.119941|4.920942|0.134043|5.395434|4.312166|3.615158|3.313479|2.886067|2.728264|2.888104|3.311930|10.445207|0.202816|6.529319|7.599589|12.404192|36.858105| |3.223560|4.175412|0.115882|5.698697|0.170190|7.467464|0.205706|6.952328|5.371451|4.341837|3.682334|3.092477|2.953595|3.261261|3.972381|17.256837|0.259783|7.702336|6.521657|7.510595|12.505328|36.858105| |2.185666|2.598191|0.077799|2.887135|0.086653|3.266150|0.085593|4.029031|3.421347|2.771298|2.753631|2.472604|2.273992|2.283165|2.495978|6.024685|0.123475|4.929601|7.626518|12.500818|7.606908|4.924556|36.858105| |2.057781|2.440710|0.072405|2.667506|0.077768|3.092837|0.082136|3.931622|3.309022|2.806711|2.860480|2.624748|2.407048|2.373990|2.540967|5.581602|0.121420|4.371830|6.440669|8.012112|6.452040|4.374719|15.838934|73.516695| |2.002199|2.317222|0.069367|2.550626|0.077498|2.762517|0.072781|3.422119|3.004286|2.343307|2.323468|2.110559|1.959569|1.970855|2.138788|4.802582|0.095847|3.953363|5.438936|7.757765|5.408004|3.942541|14.100039|15.164536|53.358707| |1.750746|1.990189|0.059185|2.146818|0.064079|2.314724|0.061624|2.938416|2.615813|2.056254|2.072052|1.923889|1.793882|1.783146|1.897480|3.863948|0.078814|3.114454|4.055571|5.000180|3.987858|3.084465|7.827129|12.366104|17.919601|36.858105| |1.611205|1.819608|0.053173|1.980720|0.058468|2.149780|0.058501|2.716413|2.415494|1.932878|1.936204|1.828379|1.735219|1.732381|1.821599|3.527228|0.072736|2.707119|3.359511|4.168466|3.724290|2.885200|5.979900|10.572791|10.460847|12.331308|36.858105| |1.445774|1.613914|0.047045|1.729071|0.050503|1.867086|0.050914|2.402305|2.160299|1.730241|1.753432|1.680566|1.598680|1.580694|1.639480|2.986602|0.062120|2.287732|2.764074|3.208004|2.928840|2.377559|4.260163|7.974789|6.826248|7.543268|12.710172|36.858105| |1.330791|1.467745|0.042660|1.565233|0.045731|1.666856|0.045543|2.149265|1.957363|1.545388|1.561463|1.501597|1.435921|1.423100|1.472629|2.616140|0.053988|2.001253|2.352693|2.683290|2.476526|2.075066|3.357154|6.089053|5.378196|5.430328|7.384816|14.077386|36.858105| |1.292721|1.414149|0.041010|1.512730|0.044458|1.588800|0.043470|2.034893|1.869193|1.451466|1.453092|1.391583|1.336523|1.334988|1.388036|2.469366|0.050333|1.887241|2.177531|2.496607|2.315289|1.973932|3.006955|5.243820|4.902168|4.618652|5.789029|7.424167|13.177215|36.858105| |1.188397|1.288883|0.037279|1.369372|0.040078|1.429502|0.039166|1.842457|1.706387|1.318174|1.321815|1.272504|1.225849|1.222718|1.265457|2.190641|0.044663|1.670208|1.895328|2.126906|1.991341|1.734183|2.488244|4.367615|3.934155|3.534023|4.134682|5.138458|7.953324|14.219776|36.858105| |1.123996|1.217032|0.035176|1.283138|0.037285|1.344849|0.036857|1.750191|1.623238|1.262088|1.275118|1.236977|1.191587|1.180734|1.213002|2.049603|0.042106|1.560446|1.766192|1.944396|1.828806|1.602753|2.268258|4.071506|3.486468|3.117634|3.582331|4.648238|6.873349|7.855762|13.140102|36.858105| |1.142032|1.242428|0.035952|1.305826|0.037771|1.380590|0.037810|1.807381|1.668357|1.311896|1.335213|1.301360|1.250378|1.230963|1.258658|2.112686|0.043767|1.608588|1.836348|2.006428|1.885477|1.641034|2.374534|4.362150|3.594346|3.272588|3.792809|5.285566|7.635860|6.598998|7.701235|14.064621|36.858105| |1.239809|1.361179|0.039496|1.436834|0.041616|1.532765|0.041916|2.001291|1.830355|1.453050|1.481583|1.439795|1.377780|1.354499|1.388100|2.378008|0.049477|1.814314|2.110102|2.332549|2.174936|1.854666|2.852531|5.320300|4.351868|4.164999|5.092605|8.408885|13.154845|7.631536|6.816585|8.081056|13.451876|36.858105| |1.272419|1.405093|0.040809|1.477812|0.042548|1.593778|0.043550|2.096652|1.905582|1.535338|1.580234|1.544614|1.472659|1.435862|1.463203|2.484158|0.052278|1.893370|2.223089|2.426419|2.265213|1.918964|3.008407|5.832376|4.435871|4.233604|5.083926|8.264610|8.438449|5.289090|4.658041|5.262909|7.725358|14.511984|53.358707| |1.220151|1.343238|0.038952|1.403884|0.040199|1.515004|0.041428|2.009038|1.831669|1.480828|1.533222|1.510314|1.441107|1.397115|1.414121|2.341496|0.049495|1.780127|2.069876|2.218313|2.086516|1.790611|2.694518|5.262273|3.880489|3.556983|4.076544|5.819383|5.914015|4.230939|3.951029|4.645709|6.820907|9.278103|25.994082|0.500000| |1.403110|1.567830|0.045669|1.660741|0.047918|1.812165|0.049425|2.371151|2.127827|1.734362|1.785249|1.733828|1.644443|1.604088|1.643122|2.880788|0.060971|2.198973|2.651530|2.948236|2.725380|2.240096|3.849578|7.743379|5.641068|5.663367|7.258973|12.686297|8.213573|5.075441|4.104120|4.154232|5.197814|8.368540|17.926084|0.244040|36.858105| |6.467045|7.651333|0.157467|13.156913|0.255052|7.786657|0.215264|7.871645|8.347109|4.383066|3.386248|2.825665|2.792171|3.276136|4.261480|7.014460|0.120533|4.273344|3.241256|3.078095|3.410198|4.675639|2.477854|4.115086|3.037376|1.913043|1.801822|1.586755|1.450042|1.411266|1.285953|1.205792|1.222168|1.335317|1.860832|0.036163|1.522774|53.358707| |4.495593|5.053756|0.117095|7.813878|0.199340|6.133115|0.192051|6.089236|5.948655|3.686969|2.936210|2.533883|2.554898|3.003573|3.751554|6.406993|0.111142|3.822647|3.057129|3.068764|3.527023|4.866517|2.484625|4.102692|3.072548|1.932430|1.846814|1.617492|1.481616|1.450847|1.320138|1.231307|1.242528|1.356713|1.880618|0.036423|1.538728|19.027471|36.858105| |3.814655|4.487295|0.110449|7.006281|0.200442|6.291470|0.201775|5.900718|5.372466|3.618102|2.924691|2.529275|2.537748|2.950745|3.639970|7.360510|0.124245|4.218343|3.423406|3.590815|4.323141|6.345442|2.838453|4.623283|3.483850|2.153891|2.065911|1.782200|1.621671|1.587722|1.432957|1.328151|1.339307|1.471349|2.036884|0.039223|1.680373|11.634340|15.823084|73.516695| |3.811497|3.888757|0.092018|5.031346|0.131385|4.221224|0.130843|4.687818|4.763895|3.014354|2.478466|2.209115|2.267739|2.655669|3.168922|4.686856|0.085426|2.936884|2.463641|2.492312|2.814367|3.580661|2.098181|3.501446|2.644801|1.698411|1.642460|1.457680|1.349991|1.330714|1.221525|1.142175|1.148242|1.243178|1.715976|0.033353|1.388930|10.622153|12.642690|14.182595|36.858105| |17.572053|8.808798|0.210741|6.638364|0.176440|4.455611|0.107081|5.896913|7.616777|3.342910|2.900607|2.426427|2.283892|2.481519|2.998005|4.936263|0.088170|3.720454|2.896068|2.609358|2.599231|3.151461|2.172126|3.589163|2.747256|1.759823|1.615124|1.445702|1.336414|1.307037|1.202161|1.132064|1.144603|1.239847|1.721777|0.033602|1.391865|8.349593|4.525094|6.871084|3.890343|0.500000| |17.605565|8.907766|0.221475|5.389001|0.132597|4.221954|0.100461|6.396397|9.412652|3.702006|3.300904|2.729674|2.515166|2.679437|3.216035|4.668570|0.087132|3.559002|2.806714|2.441919|2.416394|2.854282|2.073118|3.496868|2.595747|1.684887|1.544828|1.397225|1.288901|1.249485|1.152531|1.094783|1.114510|1.207314|1.689869|0.033181|1.363922|6.496191|3.590937|5.615478|3.144759|0.301528|0.500000| |17.550068|8.717342|0.173707|6.357564|0.144494|4.661626|0.116756|6.581585|9.516829|3.840992|3.214053|2.700905|2.594227|2.891691|3.555144|4.786543|0.088596|3.368008|2.654270|2.394819|2.468266|3.013283|2.020899|3.411939|2.523176|1.633763|1.521880|1.371609|1.266205|1.231359|1.135491|1.075953|1.092784|1.183041|1.652173|0.032400|1.333986|9.239824|4.688804|6.760524|4.181038|0.300573|0.303732|0.500000| |7.274898|9.397336|0.183223|7.067459|0.141823|6.994056|0.171199|13.027452|25.733243|7.312034|5.266828|4.094294|3.890451|4.529915|6.323818|6.294550|0.122913|4.080897|3.132978|2.731078|2.903770|3.612092|2.288520|3.957128|2.758599|1.780616|1.665355|1.496951|1.362924|1.305414|1.196264|1.139458|1.169355|1.277818|1.807504|0.035528|1.475328|8.830395|4.570714|7.034453|3.780471|0.146754|0.176545|0.216062|0.500000| |3.425537|4.399872|0.127736|3.923558|0.096993|4.980449|0.119921|9.932565|7.875829|8.943905|17.726871|8.888576|5.637778|4.951640|5.647970|6.663563|0.159036|4.854818|4.214430|3.281671|3.302580|3.593304|2.879181|5.290849|3.308036|2.164040|1.986576|1.799533|1.600329|1.486734|1.351092|1.303599|1.366398|1.518317|2.206369|0.043665|1.833568|4.395892|2.783915|4.951442|2.345081|0.082748|0.095815|0.088445|0.135418|0.500000| |2.483941|2.919197|0.081140|2.753666|0.069357|3.355729|0.089777|5.694986|4.928593|5.647070|8.928674|17.731131|8.911764|5.645204|4.951519|4.513188|0.107651|3.130452|2.980102|2.547040|2.645233|2.751291|2.380430|4.542990|2.786778|1.892917|1.795469|1.668734|1.492798|1.376890|1.262824|1.234983|1.305336|1.442883|2.118874|0.042529|1.740699|3.363230|2.236195|3.983944|1.972187|0.061537|0.069466|0.067229|0.095652|0.214400|0.500000| |2.261616|2.588616|0.068866|2.555486|0.063709|3.101056|0.089273|4.910016|4.312978|4.950606|5.645735|8.914005|17.732057|8.918922|5.646303|4.001210|0.093712|2.606965|2.457597|2.234547|2.438309|2.582700|2.088207|3.957928|2.475829|1.687888|1.647124|1.533988|1.383813|1.286339|1.185219|1.158191|1.218179|1.337576|1.950567|0.039169|1.589526|3.309237|2.262008|4.002928|2.047521|0.056388|0.061744|0.063520|0.089754|0.123979|0.214845|0.500000| |2.564633|2.943359|0.074701|3.049008|0.073823|3.758071|0.117394|5.639569|4.921879|5.644249|4.951680|5.644660|8.910904|17.731018|8.928993|4.501535|0.102655|2.744599|2.481358|2.322460|2.648324|2.970217|2.100491|3.875342|2.497383|1.671826|1.642503|1.505779|1.363373|1.283713|1.180034|1.140482|1.186600|1.300145|1.870261|0.037191|1.526001|4.165083|2.884421|5.019422|2.626461|0.063644|0.067588|0.074336|0.109013|0.107521|0.124111|0.214936|0.500000| |3.635285|4.461987|0.105806|4.925166|0.109871|6.622904|0.231914|9.565515|7.808048|8.868858|5.630686|4.949244|5.649138|8.936947|17.699459|6.580258|0.143173|3.680402|3.058818|2.828477|3.294437|4.102905|2.412986|4.298571|2.844903|1.846126|1.781622|1.597285|1.441751|1.369328|1.249446|1.192461|1.230528|1.352855|1.927338|0.037904|1.585264|6.855528|4.478154|7.517141|3.771571|0.087823|0.090845|0.106556|0.183542|0.124044|0.107481|0.124305|0.216168|0.500000| |4.231225|6.134650|0.217048|5.963038|0.166553|7.099699|0.144366|10.195710|7.985560|5.451086|5.197071|3.832796|3.231425|3.288769|4.032176|12.409207|0.224999|17.683361|8.812133|5.479615|4.901869|5.625381|4.097401|6.782410|4.607995|2.786463|2.433094|2.107109|1.857982|1.748063|1.562005|1.473008|1.523699|1.707973|2.437605|0.047187|2.058687|5.619568|3.533471|6.595274|2.776756|0.108927|0.111329|0.100098|0.126567|0.169303|0.096974|0.076679|0.078461|0.104392|0.500000| |4.170488|5.708437|0.191984|6.704001|0.235758|6.678396|0.142576|7.439900|6.379840|4.085891|3.681891|2.944668|2.644065|2.781400|3.374339|12.403403|0.182643|17.628081|8.803171|6.778444|5.785583|7.074905|4.502351|6.835175|5.239670|3.014811|2.610954|2.203426|1.952399|1.869576|1.658777|1.538582|1.570860|1.759208|2.467361|0.047207|2.084313|6.219878|4.100414|8.063989|3.116931|0.116256|0.104258|0.098490|0.108683|0.110126|0.074923|0.064294|0.068976|0.093037|0.300524|0.500000| |2.760748|3.502070|0.108375|3.731998|0.106943|4.610159|0.112217|6.108145|4.819185|4.152721|4.307878|3.585996|3.076707|3.017595|3.406481|9.368854|0.214705|8.845145|17.560227|8.850177|6.811041|5.689721|7.170808|12.824200|6.733231|3.936693|3.341398|2.803156|2.360163|2.145052|1.871917|1.765723|1.858717|2.147977|3.137357|0.060060|2.774111|4.067936|2.813183|5.523643|2.304037|0.073393|0.073386|0.069567|0.085447|0.132502|0.094674|0.075452|0.073457|0.087182|0.214633|0.173181|0.500000| |2.861395|3.545389|0.115453|3.699041|0.112601|4.079255|0.097087|5.298087|4.536843|3.383447|3.420320|2.865487|2.500806|2.485553|2.819487|7.613953|0.147461|8.973237|17.564445|8.759428|5.507014|4.893239|6.823545|10.151489|7.440477|4.170662|3.301585|2.758301|2.368700|2.198845|1.919905|1.790522|1.859192|2.129404|3.041906|0.057824|2.642212|3.979640|2.738907|5.336413|2.254593|0.078430|0.076562|0.070290|0.079816|0.106898|0.076516|0.062201|0.061660|0.074368|0.213544|0.214549|0.303678|0.500000| |2.669019|3.226592|0.097881|3.773985|0.122109|4.043969|0.102521|4.646700|3.992683|2.970962|2.804386|2.425491|2.242474|2.324142|2.648388|7.710438|0.137323|6.777335|8.848477|17.522269|8.853601|6.781851|8.840019|10.429958|10.281284|4.802779|3.956769|3.054120|2.619406|2.503428|2.137690|1.930083|1.962276|2.254881|3.128552|0.058217|2.736562|4.256167|3.153115|6.602735|2.563852|0.075465|0.068609|0.067276|0.073302|0.081424|0.063353|0.056297|0.059342|0.073137|0.139130|0.199544|0.174013|0.214546|0.500000| |2.476995|3.061008|0.087317|3.618783|0.103443|4.621184|0.128916|5.352525|4.198704|3.801561|3.569281|3.172239|3.004150|3.137263|3.513846|9.367634|0.213848|5.696023|6.813485|8.859324|17.556447|8.835859|7.160606|12.868354|6.703979|3.873324|3.725884|2.987639|2.493926|2.285360|1.970489|1.832552|1.913294|2.221327|3.206294|0.060637|2.865335|4.255531|3.189638|6.719570|2.601584|0.066638|0.063690|0.064934|0.079064|0.097365|0.080805|0.074674|0.079494|0.094720|0.127919|0.132902|0.199683|0.139262|0.174126|0.500000| |2.399808|2.882219|0.081742|3.526338|0.106265|4.093695|0.115652|4.529198|3.760047|3.078825|2.823950|2.525095|2.438072|2.595398|2.919744|7.616704|0.147061|4.897468|5.508116|8.768658|17.565378|8.987956|6.802576|10.178465|7.370715|4.047940|3.972656|3.059635|2.599949|2.462092|2.102349|1.907596|1.949751|2.248251|3.144461|0.058645|2.771935|4.278488|3.377999|7.488235|2.766680|0.066425|0.060944|0.063015|0.071757|0.077553|0.064780|0.061502|0.067581|0.082184|0.107907|0.129662|0.139231|0.122962|0.214820|0.303593|0.500000| |3.395687|4.307132|0.119622|6.170600|0.206520|6.739026|0.179919|6.262733|5.189981|3.777981|3.218740|2.719328|2.604131|2.873543|3.480529|12.386745|0.182025|7.031672|5.739403|6.712517|8.741978|17.680623|4.470658|6.808263|5.195748|2.974615|2.759026|2.276369|2.015152|1.948329|1.717206|1.575639|1.597601|1.791661|2.492171|0.047363|2.113718|6.940299|5.514493|13.632789|3.939248|0.095172|0.082141|0.087426|0.097370|0.088524|0.067931|0.063917|0.073692|0.102007|0.144346|0.213472|0.132183|0.128733|0.197291|0.172541|0.213643|0.500000| |3.073902|3.885575|0.103320|5.322538|0.148340|7.147304|0.236812|6.673530|5.181152|4.404786|3.625690|3.123647|3.096032|3.538108|4.318719|12.352879|0.222233|5.619625|4.892153|5.477390|8.808181|17.669069|4.090608|6.783141|4.591838|2.750007|2.658935|2.228158|1.959972|1.867976|1.652769|1.534209|1.570762|1.765425|2.487236|0.047603|2.115722|6.530809|5.281389|12.656062|3.903139|0.082657|0.075293|0.082250|0.100609|0.094639|0.076164|0.075267|0.091168|0.128670|0.126841|0.144786|0.127604|0.107754|0.139231|0.213905|0.213951|0.304763|0.500000| |2.061803|2.369329|0.071174|2.623679|0.081321|2.765232|0.072459|3.383347|3.011197|2.275362|2.227872|2.008393|1.870357|1.897649|2.077697|4.744629|0.091835|3.964534|5.184173|7.350322|5.119324|3.937067|9.346096|10.870751|26.082272|9.011555|6.072663|4.269564|3.584183|3.437429|2.798924|2.447450|2.469425|2.909778|3.938103|0.070942|3.514689|3.124896|2.332713|4.715786|2.006697|0.058441|0.054333|0.052791|0.056413|0.064777|0.053862|0.048119|0.049195|0.056946|0.093471|0.112253|0.124057|0.148623|0.238063|0.122894|0.145338|0.110734|0.092695|0.500000| |1.738546|1.981078|0.059216|2.103562|0.062100|2.289109|0.060580|2.964094|2.633879|2.094907|2.149253|2.005080|1.850310|1.814857|1.917927|3.813562|0.079164|3.109548|4.118870|4.703927|3.745262|2.941496|7.303808|13.262690|12.572383|17.619146|8.779537|7.038120|5.039045|4.090475|3.261061|3.005352|3.259247|4.183650|6.144683|0.106975|6.242809|2.536670|1.859588|3.646318|1.634516|0.048186|0.046836|0.045002|0.049618|0.062907|0.055378|0.048468|0.047018|0.051273|0.078878|0.081896|0.115648|0.119942|0.120383|0.104491|0.101567|0.077587|0.073051|0.185788|0.500000| |1.685036|1.891046|0.056368|2.024883|0.060789|2.138550|0.056771|2.722099|2.462550|1.891712|1.901767|1.765282|1.648478|1.641528|1.748146|3.495764|0.070367|2.844425|3.572502|4.248647|3.421741|2.768196|5.806337|9.021700|12.596117|17.609938|8.777559|6.696698|5.521651|5.040814|3.845195|3.305004|3.372504|4.171406|5.476796|0.094224|4.941500|2.469051|1.831684|3.603332|1.623062|0.047406|0.045191|0.043623|0.046648|0.055328|0.048332|0.043183|0.042891|0.047464|0.071436|0.078269|0.094392|0.105050|0.119887|0.090610|0.097009|0.075895|0.068834|0.232202|0.302522|0.500000| |1.589450|1.783174|0.051829|1.958972|0.058221|2.099407|0.057478|2.620867|2.346291|1.851520|1.831147|1.725029|1.650638|1.665085|1.758397|3.409186|0.069261|2.589649|3.121593|3.945086|3.617118|2.848800|5.220887|8.649146|9.323902|8.801148|17.593911|8.950201|6.906120|6.374086|4.411950|3.615451|3.638564|4.626428|5.880350|0.098339|5.463687|2.449227|1.865705|3.730979|1.668308|0.044550|0.042132|0.041813|0.045149|0.051904|0.046760|0.043503|0.044108|0.048253|0.064254|0.070671|0.084244|0.084843|0.108423|0.097630|0.111391|0.077155|0.073394|0.168071|0.173219|0.214892|0.500000| |1.661936|1.894173|0.055033|2.077547|0.060831|2.299297|0.063098|2.896012|2.539586|2.082087|2.084412|1.976198|1.882615|1.880387|1.970889|3.817374|0.079972|2.862134|3.574618|4.508391|4.219469|3.158209|6.619604|12.859810|9.801537|8.876609|17.593913|9.019738|5.713583|4.567012|3.489526|3.135862|3.370704|4.421276|6.379895|0.108190|6.890843|2.571981|1.941499|3.884618|1.717649|0.045966|0.044115|0.043748|0.048702|0.058937|0.053714|0.049604|0.049499|0.053391|0.071067|0.075271|0.101159|0.094309|0.113432|0.121843|0.125752|0.081828|0.081535|0.153593|0.208384|0.174010|0.302164|0.500000| |1.351493|1.479640|0.042907|1.595030|0.047216|1.666707|0.045602|2.114114|1.941365|1.496217|1.486210|1.413634|1.358734|1.366076|1.430237|2.599886|0.052528|1.987564|2.289738|2.678406|2.477360|2.105317|3.203406|5.420446|5.374442|4.920586|6.112976|6.556879|8.697187|17.748070|9.037688|5.583482|4.810429|5.488498|5.830948|0.098014|4.421159|2.025745|1.538536|3.011514|1.408254|0.038123|0.036132|0.035711|0.037637|0.042209|0.038634|0.036164|0.036479|0.039379|0.050676|0.055172|0.061777|0.064085|0.075879|0.066846|0.074212|0.058259|0.055114|0.107441|0.114650|0.152822|0.210880|0.131403|0.500000| |1.156157|1.246869|0.035996|1.325450|0.038870|1.372926|0.037652|1.765380|1.643940|1.258640|1.256457|1.207735|1.166392|1.167926|1.211084|2.088991|0.042353|1.590500|1.784043|1.998802|1.879708|1.656529|2.290506|3.971045|3.611093|3.130892|3.553606|4.104196|5.624800|9.052013|17.756495|8.764807|5.585173|4.928428|5.022613|0.089955|3.356074|1.702454|1.287694|2.480384|1.197642|0.032604|0.031125|0.030725|0.032084|0.035633|0.033219|0.031316|0.031380|0.033348|0.041336|0.044200|0.048599|0.050231|0.056416|0.051265|0.055309|0.045928|0.043950|0.072818|0.079725|0.095417|0.107878|0.084826|0.215842|0.500000| |1.060088|1.141439|0.032928|1.199487|0.034791|1.251440|0.034328|1.632808|1.522555|1.178285|1.189942|1.156964|1.117080|1.107244|1.135373|1.891243|0.038802|1.437359|1.609701|1.756493|1.660711|1.473027|2.014322|3.606593|3.061686|2.665081|2.985024|3.682799|4.953812|5.654069|8.789145|17.724139|9.094066|5.704311|5.718150|0.108550|3.399334|1.540894|1.155704|2.206200|1.077876|0.029682|0.028728|0.028245|0.029764|0.033760|0.032113|0.030230|0.029781|0.031046|0.037859|0.039476|0.044658|0.045369|0.048602|0.046165|0.048013|0.040351|0.039310|0.060301|0.071767|0.078459|0.084150|0.074092|0.124034|0.215629|0.500000| |1.089586|1.182035|0.034161|1.235764|0.035581|1.307135|0.035818|1.722178|1.594169|1.256229|1.284031|1.258619|1.210402|1.186848|1.207307|1.987177|0.041312|1.510218|1.712524|1.845701|1.743420|1.531133|2.158999|3.999957|3.205808|2.853763|3.222008|4.289231|5.485302|4.811026|5.516311|8.948758|17.753890|8.754672|9.242279|0.192882|4.543411|1.577411|1.174731|2.239958|1.088990|0.030266|0.029623|0.029014|0.031092|0.036485|0.035214|0.032895|0.031823|0.032719|0.040011|0.040860|0.048434|0.048171|0.049947|0.049407|0.049738|0.041315|0.040865|0.061253|0.080480|0.080858|0.085144|0.081889|0.105140|0.123124|0.216736|0.500000| |1.408558|1.579414|0.045711|1.681051|0.048184|1.854309|0.051006|2.424592|2.160413|1.792310|1.844417|1.806445|1.725574|1.682328|1.711296|2.947336|0.063037|2.207370|2.643595|2.948163|2.815929|2.303393|3.802877|7.926216|5.294491|4.910413|6.484104|8.880123|6.249198|4.306330|3.575294|3.614759|4.400060|6.338021|12.354895|0.205463|17.548913|2.106651|1.568963|3.052480|1.416643|0.038645|0.037938|0.037360|0.041761|0.052155|0.050308|0.046499|0.044588|0.045798|0.057353|0.057617|0.077896|0.071668|0.074836|0.084091|0.079841|0.059668|0.061130|0.091487|0.146734|0.115986|0.140621|0.197801|0.107797|0.083407|0.084431|0.110698|0.500000| |1.458344|1.636215|0.048008|1.718646|0.049543|1.881170|0.050838|2.484539|2.225903|1.816684|1.890445|1.830620|1.715539|1.659517|1.702199|3.008411|0.063973|2.334402|2.863603|3.105203|2.795049|2.297385|4.117541|8.492628|5.930882|5.995148|6.472193|8.816326|6.195695|4.272391|3.551234|3.593783|4.377100|6.296609|12.347674|0.205625|17.557660|2.124623|1.562682|3.022655|1.402910|0.040080|0.039543|0.038337|0.042614|0.054461|0.051384|0.045944|0.043534|0.045297|0.061129|0.060980|0.084281|0.080383|0.079170|0.081937|0.077108|0.059964|0.059673|0.101107|0.208531|0.143137|0.133935|0.172366|0.106969|0.082890|0.084011|0.110301|0.300972|0.500000| |7.590930|7.374904|0.148604|9.037280|0.192354|5.911615|0.160959|6.883714|8.094951|3.982689|3.155379|2.671064|2.647342|3.081063|3.907627|5.678716|0.101340|3.656035|2.850484|2.685406|2.905325|3.770620|2.214956|3.703706|2.747742|1.754038|1.653353|1.470762|1.352741|1.319672|1.209759|1.138136|1.152480|1.252484|1.743493|0.034000|1.416562|26.080111|9.404350|10.950047|7.473461|0.197066|0.149234|0.254102|0.185588|0.083995|0.065403|0.064598|0.080689|0.126798|0.101306|0.108303|0.073771|0.073003|0.075920|0.075047|0.075074|0.112665|0.106837|0.057700|0.047657|0.046512|0.045852|0.047901|0.038544|0.032761|0.029789|0.030449|0.039909|0.040354|0.500000| |3.946174|3.886537|0.090171|4.704986|0.117189|4.010100|0.123781|4.682964|4.919331|3.064926|2.510530|2.252574|2.334521|2.759349|3.283216|4.341259|0.080812|2.741309|2.301541|2.283640|2.551930|3.188181|1.945513|3.283366|2.447173|1.586435|1.534030|1.373176|1.273624|1.251402|1.153387|1.084507|1.093193|1.180811|1.635088|0.031916|1.318820|9.959819|8.798154|10.498495|17.589162|0.108631|0.090864|0.126724|0.112757|0.065463|0.055687|0.058600|0.076449|0.110028|0.073725|0.079534|0.060576|0.058835|0.064487|0.066758|0.068917|0.094394|0.096183|0.051231|0.042740|0.042123|0.043030|0.044575|0.036587|0.031384|0.028490|0.028908|0.037402|0.037094|0.222557|0.500000| |3.166325|3.295715|0.080124|4.194386|0.111659|3.795936|0.121057|4.235374|4.167918|2.813527|2.339353|2.120068|2.203426|2.584990|3.017439|4.401502|0.081605|2.732247|2.353307|2.431402|2.798102|3.495017|2.071878|3.472815|2.617647|1.688696|1.653524|1.467747|1.361058|1.343834|1.233780|1.152460|1.157258|1.252263|1.725978|0.033527|1.396062|7.879716|8.981549|13.212842|17.636948|0.089090|0.074764|0.094782|0.091099|0.061122|0.052725|0.055755|0.072163|0.099617|0.071057|0.079479|0.061594|0.059558|0.069150|0.072303|0.078001|0.105360|0.109030|0.054972|0.044961|0.044725|0.046880|0.048220|0.039540|0.033628|0.030214|0.030470|0.039722|0.038940|0.149194|0.298973|0.500000| 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