Version2.4 2021-07-06T13:03:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 19-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCSC1([C@]2(C3=C(CCC3)[NH2+][C@@H]([C@@]2(C(=[NH+]1)N)C#N)c4ccccc4)C#N)SCCCC C09041041 RHF 6-31G(d) (6D,7F) CCCCSC1([C@]2(C3=C(CCC3)[NH2+][C@@H]([C@@]2(C(=[NH+]1)N)C#N)c4ccccc4)C#N)SCCCC C01[X(C26H35N5S2)] 198 C1 573 CCCCSC1(SCCCC)[NH+]=C([C@@]2([C@]1(C#N)C1=C(CCC1)[NH2+][C@@H]2c1ccccc1)C#N)N CCCCSC1(SCCCC)[NH+]=C([C@@]2([C@]1(C#N)C1=C(CCC1)[NH2+][C@@H]2c1ccccc1)C#N)N CCCCSC1(SCCCC)[NH+]=C(N)[C@@]2(C#N)[C@H]([NH2+]C3=C(CCC3)[C@]12C#N)c4ccccc4 InChIKey=JGXSHQPIXJEUSU-GPXOXTDOSA-P InChI=1S/C26H33N5S2/c1-3-5-15-32-26(33-16-6-4-2)25(18-28)20-13-10-14-21(20)30-22(19-11-8-7-9-12-19)24(25,17-27)23(29)31-26/h7-9,11-12,22,30H,3-6,10,13-16H2,1-2H3,(H2,29,31)/p+2/t22-,24-,25+/m1/s1 InChI=1/C26H33N5S2/c1-3-5-15-32-26(33-16-6-4-2)25(18-28)20-13-10-14-21(20)30-22(19-11-8-7-9-12-19)24(25,17-27)23(29)31-26/h7-9,11-12,22,30H,3-6,10,13-16H2,1-2H3,(H2,29,31)/p+2/t22-,24-,25+/m1/s1/fC26H35N5S2/h30-31H,29H2/q+2 CCCCSC1([C@]2(C3=C(CCC3)[NH2+][C@@H]([C@@]2(C(=[NH+]1)N)C#N)c4ccccc4)C#N)SCCCC C01[X(C26H35N5S2)] 198 C01 573 CCCCSC1(SCCCC)[NH+]=C([C@@]2([C@]1(C#N)C1=C(CCC1)[NH2+][C@@H]2c1ccccc1)C#N)N CCCCSC1(SCCCC)[NH][C]([NH2])[C@@]2([C@]1(C#N)C1=C(CCC1)[NH2][C@@H]2[C]1[CH][CH][CH][CH][CH]1)C#N CCCCSC1(N[C](N)[C@@]2(C#N)[C@H]([NH2]C3=C(CCC3)[C@]12C#N)[C]4[CH][CH][CH][CH][CH]4)SCCCC InChIKey=AVUUVMNYOGRAHK-GPXOXTDOSA-N InChI=1S/C26H35N5S2/c1-3-5-15-32-26(33-16-6-4-2)25(18-28)20-13-10-14-21(20)30-22(19-11-8-7-9-12-19)24(25,17-27)23(29)31-26/h7-9,11-12,22,31H,3-6,10,13-16,29-30H2,1-2H3/t22-,24-,25+/m1/s1 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481.23339 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 18.5520 21.0186 30.6396 34.4866 40.1322 41.9147 50.5382 65.6824 81.6234 91.7516 94.6669 104.7105 107.9596 116.0538 123.9021 133.1889 134.2260 143.3872 148.5358 161.1203 167.8369 176.5407 190.6202 199.3725 205.1900 227.5249 236.9094 248.2058 262.7844 263.4204 275.9516 283.6263 302.1778 320.0764 341.5081 346.0233 360.1822 393.5547 414.9675 435.2341 451.6596 458.0114 467.2669 472.2145 489.8294 505.4662 522.9694 533.4065 535.1420 562.7967 607.6790 637.5209 639.7602 648.4183 673.1363 682.1343 692.5299 708.2601 730.6972 754.0422 778.7378 784.2705 789.7414 797.0193 797.6295 812.2851 851.1453 861.5281 864.1546 865.3386 889.0836 915.6500 936.3876 947.1980 958.0251 975.7827 977.5044 977.9216 980.9369 1001.0458 1013.2406 1013.9844 1028.3438 1056.5711 1062.7312 1065.4834 1077.0912 1082.6080 1088.5640 1098.9325 1106.4525 1120.7795 1124.4370 1124.5139 1129.3950 1140.3859 1160.8316 1173.3558 1180.3122 1194.9769 1197.9448 1201.1702 1204.6811 1216.1408 1218.2012 1227.4312 1237.9138 1256.1506 1282.5803 1291.6530 1310.9304 1317.3009 1346.1223 1348.3948 1349.1503 1350.9733 1361.5100 1382.6685 1384.3647 1392.6711 1432.8010 1435.9396 1452.4412 1461.0288 1462.3331 1467.0642 1474.4846 1475.9264 1477.9007 1480.2681 1497.3218 1501.0234 1535.2379 1544.5728 1544.8196 1551.3246 1571.8529 1571.8892 1590.5969 1624.7270 1625.9234 1627.5240 1628.5116 1632.2544 1632.8049 1635.4435 1635.7546 1640.5979 1641.4853 1642.5632 1642.7031 1654.6562 1654.9493 1656.0309 1667.7285 1780.8830 1783.0313 1791.7556 1803.9810 1868.0640 1923.4944 2609.2887 2626.2826 3196.4389 3198.4910 3210.6121 3211.4393 3213.2583 3218.2039 3219.4871 3224.9272 3227.3101 3235.1612 3243.8979 3248.6117 3258.7920 3262.2382 3265.2978 3273.6127 3277.9338 3279.2698 3289.0641 3289.7576 3306.5798 3314.3475 3330.2050 3331.4303 3332.8874 3353.3574 3378.1780 3395.1442 3404.7900 3414.8373 3611.1965 3663.8483 3777.1294 3818.5478 3906.3956 3.4940 4.4000 3.6948 4.2956 2.4806 2.8447 2.5239 2.4357 4.3847 4.2987 4.2526 3.2047 4.3341 3.0243 4.9854 2.1596 3.8652 2.1568 2.8926 5.0032 3.7810 5.1592 4.1194 5.9578 5.5209 4.6106 4.8109 4.3147 1.1315 1.1563 5.0291 4.4860 4.1531 4.6621 4.0397 4.2663 4.1235 4.5988 5.1136 3.8924 4.4886 3.0092 5.8908 3.9554 4.9996 4.5300 2.4565 2.1763 6.1442 4.0645 3.8448 2.6926 1.3466 4.6950 5.4930 3.9563 4.3576 1.9393 2.4835 4.3166 2.2833 5.3342 4.7500 1.0847 1.1538 4.5023 1.7500 2.7181 1.1551 1.1535 2.0142 5.4194 6.4759 5.7269 1.2483 2.0618 2.0170 2.4547 1.5715 3.9150 1.2761 1.2059 4.7275 2.1590 3.8865 1.3621 3.9523 4.0944 4.9802 4.9141 2.8918 1.4302 2.5214 2.5207 2.3381 4.5133 1.3656 1.9164 2.9768 1.3803 1.1758 1.4710 1.8076 2.0111 2.0631 3.5807 3.3852 5.0947 4.9074 1.2931 1.2883 1.8152 1.4794 1.4713 1.3896 1.5772 1.4295 1.2371 1.2278 2.0973 1.1890 1.1881 1.2180 1.0593 1.0593 1.4976 1.3160 1.3133 1.3703 1.5185 1.3569 1.3137 1.6007 1.4645 1.4645 1.3419 1.2586 1.2573 1.3896 1.3845 1.1566 1.6980 1.1384 1.1620 1.6136 1.0845 1.1143 1.0802 1.0813 1.0402 1.0405 1.0943 1.0944 1.1061 2.0780 2.8731 2.5247 4.7667 1.0975 2.0706 7.4108 12.7247 12.7210 1.0601 1.0607 1.0399 1.0392 1.0642 1.0593 1.0630 1.1002 1.1027 1.0706 1.0709 1.0679 1.0982 1.1004 1.1024 1.0700 1.1044 1.1043 1.1027 1.1025 1.0893 1.0967 1.1068 1.0909 1.1056 1.0993 1.0908 1.0919 1.0955 1.0992 1.0568 1.0943 1.0526 1.0807 1.1037 0.0007 0.0011 0.0020 0.0030 0.0024 0.0029 0.0038 0.0062 0.0172 0.0213 0.0225 0.0207 0.0298 0.0240 0.0451 0.0226 0.0410 0.0261 0.0376 0.0765 0.0628 0.0947 0.0882 0.1395 0.1370 0.1406 0.1591 0.1566 0.0460 0.0473 0.2256 0.2126 0.2234 0.2814 0.2776 0.3010 0.3152 0.4197 0.5188 0.4344 0.5395 0.3719 0.7578 0.5197 0.7068 0.6819 0.3958 0.3648 1.0367 0.7585 0.8365 0.6448 0.3247 1.1630 1.4665 1.0846 1.2313 0.5732 0.7812 1.4460 0.8158 1.9331 1.7455 0.4060 0.4325 1.7502 0.7469 1.1887 0.5082 0.5089 0.9381 2.6771 3.3455 3.0273 0.6750 1.1566 1.1355 1.3831 0.8909 2.3115 0.7719 0.7305 2.9455 1.4201 2.5861 0.9111 2.7015 2.8274 3.4770 3.4965 2.0859 1.0585 1.8783 1.8780 1.7571 3.4581 1.0842 1.5545 2.4434 1.1613 0.9941 1.2505 1.5456 1.7525 1.8039 3.1784 3.0564 4.7364 4.7563 1.2711 1.3044 1.8559 1.5795 1.5761 1.4902 1.6960 1.5613 1.3934 1.3864 2.3966 1.4381 1.4433 1.5139 1.3322 1.3346 1.8991 1.6857 1.6856 1.7634 1.9604 1.7924 1.7439 2.2229 2.0585 2.0592 1.9028 1.8321 1.8304 2.0714 2.1532 1.8015 2.6499 1.7788 1.8240 2.5347 1.7091 1.7566 1.7131 1.7166 1.6535 1.6543 1.7653 1.7660 1.7872 3.4052 5.3687 4.7290 9.0163 2.1044 4.2573 16.1547 51.0436 51.6957 6.3815 6.3934 6.3157 6.3147 6.4739 6.4642 6.4915 6.7414 6.7666 6.6019 6.6394 6.6404 6.8716 6.8998 6.9253 6.7559 6.9915 6.9967 7.0283 7.0299 7.0168 7.0977 7.2320 7.1337 7.2357 7.2832 7.3344 7.4157 7.4826 7.5523 8.1199 8.6546 8.8479 9.2843 9.9234 0.1385 0.0746 0.9077 0.2988 2.1311 0.6094 0.3772 0.7201 2.5394 1.9007 2.5768 3.4381 1.5304 0.1169 4.1598 0.6492 4.1780 1.5874 3.1149 1.8354 4.7360 7.4685 5.1348 9.7595 6.1038 4.8347 0.5949 2.9404 0.1041 0.1044 2.7322 1.3560 1.3502 1.3924 8.0564 2.4914 5.2317 2.7618 0.2400 0.6412 0.5364 1.3392 6.3866 3.2342 0.8734 7.0696 33.4256 44.4472 3.9112 20.6740 12.5984 11.5973 87.0549 13.8450 1.4940 8.1107 13.5044 73.1307 12.7493 10.6734 48.5119 7.2031 15.9868 3.0721 1.7603 77.1533 25.5616 20.6678 0.4176 0.5472 1.7907 24.9261 45.2019 13.2995 0.3654 1.3492 5.1047 4.1368 0.2496 12.7063 2.2391 0.3133 7.6155 25.4823 27.0637 1.4468 4.3132 7.5655 6.6893 1.3352 5.1926 0.5557 2.6121 2.2818 0.4407 4.5134 0.0015 0.5881 13.0634 1.9876 0.3377 4.3780 3.7907 17.6689 12.8777 1.7791 1.8566 13.2197 3.3487 3.6248 9.4411 10.0589 0.5255 0.1553 5.6663 2.4572 3.3675 17.8090 16.5903 4.2528 0.6312 0.5569 19.6775 3.3547 3.7732 16.5732 6.5210 5.5437 11.4565 7.8743 11.4164 11.3008 12.4825 7.0647 6.3010 37.6983 1.1081 1.7998 68.4804 50.7613 10.8759 11.5319 4.5704 17.2131 32.0165 3.7295 25.4346 0.2651 0.0690 8.8154 9.1600 3.4873 3.4121 2.9453 12.2742 112.1730 133.8997 15.5774 101.3175 638.0386 1.6479 0.3653 0.6046 23.6880 23.4938 17.3621 18.2553 11.2512 24.7754 20.1582 13.6611 9.4802 4.9035 20.4191 18.2780 3.0125 7.2752 5.7405 14.8914 64.3335 63.4542 29.0427 30.0017 0.1222 1.7378 4.9444 16.5255 7.3501 6.1522 8.2318 0.4335 1.7070 0.1513 119.4806 102.2552 224.1489 142.6663 170.2840 0.8602 0.3981 0.1686 2.0792 1.2415 0.2726 1.2647 1.0649 1.6645 2.9308 3.2465 0.9320 2.1567 0.5443 3.6939 0.1103 0.7793 0.6027 1.4719 4.3496 1.7962 0.7349 2.9990 1.4210 0.4215 1.3281 1.9083 3.8306 0.0205 0.0434 0.8119 0.7859 2.2408 2.0730 1.6458 0.5995 2.9326 1.6044 2.7368 0.7947 2.8080 0.3292 1.2789 1.8772 2.5720 3.2172 3.4417 2.2127 2.6575 1.6291 3.5412 2.1981 0.4617 3.4163 3.7747 1.8027 5.7077 6.8468 6.0218 3.2957 0.7643 13.3863 15.8939 0.4574 0.9488 1.0913 2.2468 3.6031 0.3296 0.4306 4.8347 1.7346 9.9915 14.3803 1.1557 10.3595 19.3298 15.4345 4.5429 2.3313 0.7141 0.2570 3.5420 1.1633 4.6141 0.7738 0.9925 2.6652 19.8573 3.7939 4.2300 2.7308 16.4537 11.9035 17.4308 3.2802 0.0400 1.4469 7.2009 1.5288 4.3177 4.4224 1.7081 13.5727 24.2657 5.8185 5.4597 10.2575 12.5968 1.9154 10.3269 20.3790 2.8936 3.2460 10.3110 6.8886 16.7309 0.5003 0.4007 4.2852 0.3917 0.1268 3.9512 25.4333 28.0887 2.1890 4.0847 2.1037 5.3525 1.3475 1.0548 4.4885 3.3569 1.3806 1.4092 9.7669 1.8343 1.6016 6.9064 18.0307 11.3410 1.5288 8.6537 9.5189 17.7604 48.9059 43.7858 0.2852 1.1484 19.9412 20.5966 1.1764 1.2950 10.0406 0.2479 2.9314 8.3504 51.5836 12.7717 4.4056 55.8255 71.1194 37.9696 54.5449 57.8708 71.0881 77.0289 143.6966 84.2736 90.6198 84.8236 92.7624 56.4917 38.6625 42.1177 71.5531 3.5622 1.7189 108.0087 44.5140 47.9976 118.7759 125.0519 26.1917 74.2789 88.5712 52.6456 22.9033 19.9372 34.5178 73.7917 67.9229 247.7696 66.9393 31.8469 67.0085 54.8805 36.4617 0.7307 0.7398 0.7499 0.6758 0.7042 0.6997 0.7488 0.7272 0.6573 0.6889 0.7306 0.7375 0.7373 0.7483 0.7274 0.5721 0.4341 0.2366 0.4949 0.3471 0.5597 0.6096 0.1622 0.4077 0.6854 0.7487 0.7496 0.3254 0.7456 0.7149 0.6641 0.7429 0.4561 0.2548 0.2584 0.2182 0.1814 0.2894 0.7153 0.7426 0.0530 0.2285 0.2847 0.7333 0.1375 0.4683 0.3262 0.7306 0.3986 0.4387 0.6238 0.6410 0.7294 0.2635 0.6974 0.7466 0.1944 0.1938 0.1535 0.0962 0.6890 0.7498 0.2934 0.7134 0.3794 0.4314 0.5450 0.4226 0.7454 0.7030 0.1295 0.6896 0.5646 0.5022 0.5505 0.2539 0.1792 0.3495 0.4712 0.5945 0.4975 0.4282 0.5640 0.1099 0.1844 0.2024 0.4794 0.5011 0.0793 0.7391 0.7484 0.2192 0.7234 0.6029 0.1491 0.7434 0.5133 0.2620 0.3731 0.5473 0.7417 0.7493 0.4948 0.2607 0.0825 0.6768 0.6997 0.5192 0.4711 0.4612 0.2081 0.3462 0.7155 0.7126 0.5959 0.6943 0.4898 0.4718 0.7215 0.3575 0.4760 0.2028 0.4655 0.7476 0.7352 0.7487 0.3169 0.6102 0.1352 0.4640 0.5307 0.7368 0.2139 0.7246 0.3714 0.2007 0.7234 0.5707 0.2349 0.7499 0.7036 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0.6481 0.6677 0.1470 0.8500 0.8561 0.3596 0.8395 0.7523 0.2595 0.8528 0.6784 0.4152 0.5434 0.7074 0.8517 0.8567 0.6621 0.4136 0.1525 0.8073 0.8233 0.6836 0.6405 0.6312 0.3445 0.5144 0.8342 0.8322 0.7468 0.8196 0.6575 0.6412 0.8382 0.5267 0.6450 0.3372 0.6353 0.8555 0.8474 0.8563 0.4813 0.7579 0.2382 0.6339 0.6934 0.8484 0.3524 0.8403 0.5417 0.3344 0.8395 0.7267 0.3804 0.8571 0.8260 0.3154 0.4387 0.5830 0.8124 0.6793 0.8470 0.6404 0.4838 0.8563 0.8571 0.7642 0.8386 0.5824 0.7781 0.8489 0.8571 0.7053 0.8490 0.8551 0.3893 0.2847 0.2563 0.3396 0.3460 0.0136 0.0152 0.2869 0.0879 0.1605 0.7998 0.8505 0.3184 0.3752 0.2265 0.8555 0.2080 0.2650 0.2481 0.8563 0.8471 0.7396 0.7186 0.3763 0.3986 0.8145 0.4394 0.6831 0.6475 0.6775 0.7641 0.8178 0.2260 0.1752 0.8088 0.3150 0.3582 0.7878 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 6 6 6 6 16 6 6 6 6 6 6 6 7 1 1 6 1 6 6 7 1 7 6 7 6 6 6 6 6 6 6 7 16 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 1 1 1 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 1.00783 12.00000 12.00000 14.00307 1.00783 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 31.97207 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 1.00783 1.00783 1.00783 13313.4434 19746.4450 25196.2418 0.99997 -0.00083 0.00828 0.00078 0.99998 0.00586 -0.00829 -0.00586 0.99995 1 0.00651 0.00439 0.00344 0.13556 0.09140 0.07163 26.69 30.24 44.08 49.62 57.74 60.31 72.71 94.50 117.44 132.01 136.20 150.65 155.33 166.98 178.27 191.63 193.12 206.30 213.71 231.82 241.48 254.00 274.26 286.85 295.22 327.36 340.86 357.11 378.09 379.00 397.03 408.08 434.77 460.52 491.35 497.85 518.22 566.24 597.05 626.20 649.84 658.98 672.29 679.41 704.76 727.25 752.44 767.45 769.95 809.74 874.31 917.25 920.47 932.93 968.49 981.44 996.40 1019.03 1051.31 1084.90 1120.43 1128.39 1136.26 1146.73 1147.61 1168.70 1224.61 1239.55 1243.33 1245.03 1279.19 1317.42 1347.25 1362.81 1378.38 1403.93 1406.41 1407.01 1411.35 1440.28 1457.83 1458.90 1479.56 1520.17 1529.03 1532.99 1549.69 1557.63 1566.20 1581.12 1591.94 1612.55 1617.81 1617.92 1624.95 1640.76 1670.18 1688.20 1698.21 1719.31 1723.58 1728.22 1733.27 1749.76 1752.72 1766.00 1781.08 1807.32 1845.35 1858.40 1886.14 1895.30 1936.77 1940.04 1941.13 1943.75 1958.91 1989.35 1991.79 2003.74 2061.48 2066.00 2089.74 2102.09 2103.97 2110.78 2121.45 2123.53 2126.37 2129.78 2154.31 2159.64 2208.86 2222.30 2222.65 2232.01 2261.55 2261.60 2288.51 2337.62 2339.34 2341.64 2343.06 2348.45 2349.24 2353.04 2353.49 2360.45 2361.73 2363.28 2363.48 2380.68 2381.10 2382.66 2399.49 2562.29 2565.38 2577.94 2595.53 2687.73 2767.48 3754.18 3778.63 4598.96 4601.92 4619.35 4620.54 4623.16 4630.28 4632.12 4639.95 4643.38 4654.68 4667.25 4674.03 4688.67 4693.63 4698.04 4710.00 4716.22 4718.14 4732.23 4733.23 4757.43 4768.61 4791.42 4793.19 4795.28 4824.73 4860.44 4884.86 4898.73 4913.19 5195.71 5271.46 5434.45 5494.04 5620.43 0.621924 0.654598 0.655543 0.555430 -2070.994549 -2070.961875 -2070.960930 -2071.061043 3.357806D-04 MUNgauss RevisionA2.1 retrievium 06-Jul-2021 DUDE CCCCSC1([C@]2(C3=C(CCC3)[NH2+][C@@H]([C@@]2(C(=[NH+]1)N)C#N)c4ccccc4)C#N)SCCCC C09041041 RHF 6-31G(d) (6D,10F) C1 481.233390 |X|Y|Z| 94.465428 74.055689 48.559883 69.775505 18 6 7 16 2 |36.858105| |12.465944|36.858105| |7.498202|12.428511|36.858105| |4.889298|7.535424|12.426362|36.858105| |3.614653|4.603627|6.968856|10.396987|388.023441| |2.823307|3.517820|4.485807|6.596342|74.129233|36.858105| |2.376129|2.807826|3.476863|4.445152|48.713497|12.030587|36.858105| |2.275854|2.602111|3.243834|3.834126|42.445633|7.001268|12.618761|36.858105| |2.071365|2.312643|2.819730|3.190158|32.505074|4.949551|7.729230|14.455372|36.858105| |1.933435|2.105091|2.531501|2.742407|26.480913|3.756503|4.998924|7.991379|12.654336|36.858105| |2.089165|2.275963|2.776162|2.983874|29.294326|3.977360|4.910691|7.952687|8.079743|12.307079|36.858105| |2.266823|2.549919|3.165448|3.595408|37.679242|5.520109|7.007704|12.570587|8.185202|7.676966|12.309236|36.858105| |1.949217|2.170100|2.587914|2.922185|27.969410|4.349060|6.456402|7.674228|12.879451|7.373379|5.045702|5.060928|53.358707| |1.767951|1.947386|2.279173|2.539792|23.323224|3.638319|5.119581|6.012140|9.326490|7.001449|4.633782|4.446573|25.582475|0.500000| |1.991106|2.193836|2.621184|2.888950|27.297356|3.943611|5.317453|6.214565|9.393209|6.700404|4.692145|4.470228|25.565091|0.328409|0.500000| |1.970963|2.234660|2.630530|3.074362|28.431053|4.850051|7.189542|6.325304|7.311215|4.787808|3.852687|4.232438|16.879550|0.255878|0.252823|36.858105| |1.950472|2.193278|2.554033|2.925575|26.007638|4.152922|5.420473|4.904484|5.665655|4.111959|3.348648|3.545441|12.489114|0.208346|0.246360|17.660512|0.500000| |2.312884|2.709832|3.292422|4.091507|40.694022|7.767675|12.182163|7.634908|6.877451|4.465961|3.993271|4.810491|10.612903|0.160660|0.184772|12.099115|0.247602|36.858105| |2.394178|2.880236|3.391836|4.427590|38.261571|7.998913|8.081518|5.120665|4.484875|3.319000|3.133823|3.781947|6.605394|0.112624|0.122772|6.947222|0.173666|12.452798|36.858105| |2.686099|3.356785|4.020171|5.785792|48.531958|12.799733|8.259044|5.097743|4.133630|3.169138|3.167091|3.994274|5.538069|0.095949|0.103919|5.065623|0.125716|8.308869|14.610712|53.358707| |2.769452|3.529889|4.045796|5.907785|41.292223|8.759573|5.849466|4.070791|3.401596|2.727308|2.758498|3.401801|4.572389|0.081476|0.087354|4.069837|0.104736|5.849187|9.400464|25.906654|0.500000| |2.199898|2.603236|2.936425|3.654745|28.770120|5.249836|5.300460|3.878223|3.619387|2.815641|2.623646|3.030447|5.582355|0.099855|0.106763|5.893103|0.164539|7.544474|14.659114|11.181623|0.202445|53.358707| |2.561658|2.976406|3.719289|4.423361|44.791924|6.305713|7.444702|6.346223|6.208510|4.360858|3.920274|4.404781|9.511302|0.142826|0.203632|8.075118|0.223578|12.775128|8.003912|8.754298|0.138903|8.153468|36.858105| |2.636567|2.991290|3.718426|4.129104|38.783676|4.820997|5.256169|4.988428|5.161032|3.999302|3.601161|3.809245|7.900898|0.125612|0.189545|6.009306|0.184579|7.304610|5.674882|6.653032|0.114173|6.562479|16.803782|53.358707| |1.737002|1.955085|2.238606|2.597843|22.713399|3.981615|5.506088|4.887217|5.425017|4.032994|3.313618|3.619709|10.279549|0.214979|0.162113|12.566798|0.252817|6.975702|5.505355|5.770530|0.099563|7.087200|4.988305|5.565028|36.858105| |1.627849|1.819613|2.073864|2.386080|20.800612|3.644408|5.028553|4.812563|5.316955|4.208307|3.464088|3.766614|8.688421|0.201978|0.135651|7.418233|0.158070|5.281461|4.321897|4.978141|0.087704|5.427421|3.966973|4.552378|13.692545|36.858105| |1.468769|1.629334|1.822084|2.072426|17.374328|2.981615|3.779718|3.611525|3.871236|3.325831|2.845076|3.040847|6.020818|0.139337|0.102301|4.982183|0.118882|3.912748|3.497097|4.146206|0.075819|4.622857|3.120683|3.709126|7.921735|13.765776|36.858105| |1.407726|1.558572|1.721097|1.949616|15.910721|2.694021|3.259355|3.027559|3.212054|2.777881|2.413051|2.565982|5.111657|0.114816|0.090958|4.437113|0.113604|3.540395|3.337739|3.897165|0.072695|4.674552|2.900381|3.504489|6.849259|7.929427|13.744150|36.858105| |1.474441|1.638459|1.808728|2.055842|16.685123|2.814205|3.370183|3.040755|3.232427|2.724785|2.358696|2.514597|5.382293|0.117128|0.097774|5.057526|0.137078|3.926884|3.786721|4.229787|0.078773|5.591371|3.229461|3.903206|7.895446|6.858941|7.934936|13.742739|36.858105| |1.634599|1.830917|2.052735|2.358463|19.630863|3.345782|4.162457|3.659230|3.945410|3.153601|2.677913|2.880270|7.056180|0.148120|0.125900|7.693902|0.211762|5.312900|4.898332|5.114712|0.092181|7.210857|4.198446|4.928888|13.666278|7.932103|6.889711|7.954238|13.773937|36.858105| |2.074831|2.422492|2.859276|3.568798|33.458609|7.772264|12.846416|7.927474|5.935700|4.300463|4.197963|5.756977|7.231313|0.130630|0.118933|6.173321|0.129487|7.665076|6.614410|9.045420|0.145396|6.689594|4.971396|5.242406|5.939082|6.076122|4.592077|3.802767|3.756247|4.440664|36.858105| |1.881961|2.173556|2.495838|3.044440|26.607333|5.586302|7.284180|5.653485|4.694832|3.707833|3.623923|4.690792|5.941432|0.114409|0.099745|5.001178|0.109988|5.483551|5.191354|7.068318|0.123696|5.829543|3.893085|4.311014|5.475390|6.203880|5.085131|4.124850|3.875004|4.298646|16.820419|53.358707| |2.704929|3.352714|4.013840|5.583484|46.098993|10.415980|6.548603|5.051274|3.764237|3.147275|3.514096|4.891919|4.440114|0.080494|0.082432|3.490209|0.084735|4.615776|4.915815|9.376936|0.180549|5.210549|3.934473|4.505495|3.164467|3.099944|2.673248|2.412211|2.435863|2.741255|6.319695|7.350378|388.023441| |2.317764|2.821645|3.134054|4.124521|30.302388|6.402042|4.971227|3.808612|3.085188|2.605987|2.764184|3.554672|3.882869|0.072461|0.071820|3.203726|0.078852|4.004314|4.699046|8.454364|0.184477|5.401462|3.305983|3.829634|3.104945|3.058783|2.748470|2.540910|2.559343|2.798578|5.714036|7.706775|73.765226|36.858105| |2.134586|2.534044|2.732411|3.379349|24.159366|4.434969|3.740446|3.148633|2.622900|2.314226|2.496264|3.125281|3.274562|0.062435|0.061115|2.608234|0.065049|3.079390|3.414900|5.655964|0.121899|4.111053|2.646377|3.161915|2.580736|2.622030|2.431692|2.249761|2.217686|2.355092|4.289074|6.136350|49.811165|12.411898|36.858105| |1.897324|2.215258|2.322804|2.789520|19.549274|3.461254|3.061037|2.609946|2.257887|2.010329|2.117253|2.548838|2.902998|0.056155|0.054495|2.339548|0.059273|2.671366|3.009725|4.742745|0.104210|3.810831|2.312087|2.798219|2.378566|2.417504|2.314802|2.193546|2.158646|2.237149|3.534778|5.232535|32.803603|7.526100|12.430722|36.858105| |1.741281|1.990510|2.058911|2.387005|16.667146|2.797059|2.535604|2.254914|1.982909|1.810946|1.921348|2.262827|2.538857|0.049628|0.048024|2.000842|0.051112|2.231116|2.436581|3.745280|0.080861|3.113672|1.975803|2.431091|2.039142|2.098871|2.039150|1.933666|1.882450|1.926124|2.869815|4.236584|25.784456|4.885914|7.499086|12.465231|36.858105| |17.580517|8.808755|5.472674|4.065710|21.827279|2.516034|2.137820|2.037174|1.866465|1.747151|1.873797|2.026272|2.412237|0.045012|0.050135|1.804042|0.049737|2.092091|2.189680|3.321066|0.070730|2.783151|2.283516|3.185540|1.610518|1.513270|1.377669|1.328244|1.390607|1.529509|1.901489|2.374343|17.447521|2.166217|2.020581|1.823794|1.687404|0.500000| |17.552341|8.771499|6.793005|4.509563|25.091475|2.729539|2.345638|2.265808|2.093070|1.957444|2.090742|2.232537|2.706065|0.050008|0.057093|2.000804|0.055586|2.329541|2.385195|3.566999|0.074112|3.000882|2.641268|3.789487|1.749255|1.628224|1.465793|1.408377|1.482562|1.650504|2.029871|2.496560|17.996047|2.175966|1.986564|1.776221|1.626837|0.301985|0.500000| |17.555456|8.774533|6.792595|4.514320|25.077378|2.740805|2.330487|2.275576|2.066544|1.957301|2.149712|2.319850|2.609245|0.048466|0.054263|1.910851|0.052131|2.226302|2.264161|3.456051|0.071850|2.808074|2.445855|3.408784|1.689555|1.599532|1.443735|1.374963|1.428958|1.578625|2.042049|2.527128|19.072378|2.263678|2.115233|1.866635|1.729844|0.302063|0.301349|0.500000| |8.857429|17.519995|8.843989|6.930278|30.540697|3.443960|2.758542|2.504852|2.247999|2.023198|2.143431|2.395435|2.931624|0.053703|0.060610|2.259753|0.062296|2.742148|2.997020|4.713506|0.103437|3.765234|3.021115|4.150341|1.980065|1.822476|1.636760|1.580749|1.677391|1.877515|2.392766|2.929638|22.755886|2.798562|2.479114|2.205451|1.965044|0.213354|0.210765|0.172951|0.500000| |8.857175|17.528519|8.848254|6.949239|30.525572|3.467121|2.734649|2.518549|2.215917|2.023491|2.207223|2.504119|2.810908|0.051828|0.057287|2.133566|0.057580|2.579295|2.768437|4.467857|0.097575|3.406049|2.740255|3.667717|1.895434|1.782968|1.606564|1.534340|1.601483|1.774454|2.412962|2.979337|25.044317|2.991543|2.741800|2.384645|2.153471|0.213276|0.172924|0.210900|0.303341|0.500000| |6.878750|8.837246|17.550455|8.854918|46.873899|4.242351|3.380862|3.284402|2.837305|2.610187|2.954768|3.357678|3.452426|0.062433|0.071096|2.513837|0.067041|3.089266|3.079290|4.918434|0.099092|3.609925|3.429737|4.641928|2.154944|2.030038|1.785281|1.670924|1.735771|1.956834|2.802441|3.345031|28.392733|3.028759|2.709422|2.277835|2.047660|0.140649|0.169121|0.204017|0.173543|0.211731|0.500000| |6.874391|8.835588|17.543600|8.827980|46.978036|4.202956|3.428274|3.255569|2.906816|2.610258|2.807182|3.108996|3.685657|0.065822|0.077811|2.729394|0.074885|3.383931|3.406412|5.256359|0.105330|4.049428|4.039625|5.767721|2.282931|2.089729|1.827602|1.731983|1.834408|2.098770|2.772095|3.276255|25.186973|2.829796|2.455470|2.120468|1.883814|0.140608|0.203903|0.168931|0.211728|0.173571|0.302680|0.500000| |4.539862|6.871230|8.815233|17.593203|56.173888|6.180258|4.278281|3.557460|3.038944|2.577053|2.711093|3.208278|3.939682|0.069933|0.079823|3.153720|0.084950|4.227972|4.915526|8.739557|0.194477|5.672357|4.602673|5.866091|2.666046|2.399513|2.092810|1.997954|2.139363|2.467655|3.487938|4.076658|35.287279|4.056032|3.251922|2.768929|2.342174|0.108871|0.119722|0.111351|0.207600|0.171463|0.173541|0.211685|0.500000| |4.526659|6.826544|8.787689|17.645539|56.312150|6.333447|4.200543|3.608634|2.968001|2.584386|2.853975|3.500153|3.665035|0.066018|0.072728|2.836713|0.074015|3.695780|4.058967|7.403661|0.161527|4.615589|3.757327|4.693818|2.470689|2.313789|2.032453|1.907301|1.988072|2.246322|3.558845|4.221679|46.563830|4.728014|3.933387|3.153320|2.685148|0.108513|0.111023|0.119666|0.169816|0.206491|0.212305|0.173082|0.299188|0.500000| |1.916031|2.056939|2.463449|2.602439|24.536222|3.322949|4.191723|5.980618|8.775930|17.559013|8.650779|5.687501|9.097092|0.178414|0.194052|4.374556|0.110518|4.022291|3.049942|3.928868|0.069855|3.599219|4.206932|5.554910|3.640539|3.661986|2.976742|2.562369|2.554960|2.953726|3.573519|4.249053|19.725622|2.327342|2.076870|1.825975|1.654745|0.048065|0.054501|0.053850|0.055027|0.054374|0.070394|0.071848|0.068379|0.067288|0.500000| |1.750004|1.897586|2.234907|2.423655|22.459991|3.311798|4.361499|6.268847|8.884197|17.524130|8.638417|6.184753|8.809442|0.195579|0.157222|4.433391|0.105754|3.938108|3.027862|3.907898|0.069517|3.577410|3.692017|4.605350|4.045918|4.502424|3.618677|2.944923|2.805538|3.165855|4.086211|5.023778|20.514144|2.473789|2.230764|1.962941|1.781741|0.044360|0.049028|0.049187|0.050908|0.051094|0.063808|0.063460|0.063876|0.064401|0.302004|0.500000| |2.241764|2.411865|2.981576|3.099873|30.371264|3.783803|4.378123|6.465610|6.513791|8.814917|17.611634|8.806730|6.111355|0.112611|0.123282|3.508791|0.087608|3.718901|2.975345|4.128430|0.074154|3.414499|3.885066|5.052786|2.963310|2.999326|2.504613|2.178474|2.162999|2.458965|3.626573|4.262658|23.568648|2.586709|2.341134|1.992362|1.815897|0.055324|0.062793|0.064596|0.062477|0.064258|0.089573|0.084939|0.077337|0.081086|0.225605|0.175835|0.500000| |1.924698|2.074002|2.472914|2.628461|24.442363|3.384713|4.030053|5.802122|5.878555|8.691683|17.638164|8.684105|5.617195|0.110679|0.106695|3.279607|0.080179|3.329927|2.720239|3.758275|0.068133|3.167631|3.221200|4.073897|2.957629|3.181752|2.698554|2.284583|2.195967|2.434490|3.694454|4.542157|22.541386|2.563060|2.381467|2.036481|1.878165|0.048380|0.053240|0.055369|0.054191|0.056437|0.073550|0.068778|0.066578|0.071134|0.188466|0.220678|0.302987|0.500000| |2.089862|2.348453|2.831272|3.237414|31.474446|5.022849|6.245786|8.925934|6.470176|6.227144|8.644021|17.545879|6.032225|0.113469|0.106636|3.881829|0.089927|4.285895|3.531259|5.105158|0.090384|3.920945|3.744043|4.407576|3.537362|3.860346|3.179240|2.637695|2.523823|2.825461|6.072352|7.175540|35.383805|3.743364|3.386025|2.739218|2.445527|0.052532|0.056673|0.059434|0.061557|0.065131|0.083088|0.076035|0.081195|0.090371|0.130364|0.159296|0.175307|0.219880|0.500000| |2.543011|2.884618|3.677451|4.161353|44.886486|5.872732|6.290196|8.768908|6.031026|5.672898|8.664102|17.632935|5.717462|0.102124|0.107665|3.703317|0.088973|4.416384|3.667323|5.529217|0.097846|3.996695|4.234113|5.085321|3.157692|3.198422|2.653614|2.299596|2.280907|2.598674|5.029141|5.644505|38.787848|3.683890|3.259419|2.606080|2.319094|0.062399|0.068876|0.073110|0.073752|0.079007|0.111849|0.098271|0.098899|0.113438|0.130318|0.129810|0.224759|0.189529|0.302999|0.500000| |2.020561|2.339645|2.622403|3.142803|25.036217|4.340360|4.704294|3.657069|3.580790|2.803641|2.543536|2.857303|5.832220|0.106315|0.112393|6.440418|0.194877|6.906780|9.468085|8.068025|0.146887|26.001337|5.673557|6.440430|5.905102|4.255459|3.645607|3.806770|4.833070|6.612024|4.451865|5.411425|23.312204|3.373005|2.670502|2.511176|2.093332|0.052357|0.056729|0.052874|0.068747|0.062233|0.066569|0.074786|0.097425|0.080984|0.073904|0.073490|0.067380|0.062924|0.075519|0.075674|0.500000| |2.207733|2.628467|2.882626|3.587005|26.359832|4.686659|4.401444|3.325233|3.077524|2.476276|2.353275|2.710587|4.599777|0.084087|0.089054|4.504973|0.126154|5.543498|9.441045|9.959018|0.211419|25.887126|4.748411|5.506191|4.183831|3.395178|3.009458|3.089412|3.633552|4.371368|4.219810|5.205630|26.103219|3.998626|3.060235|2.903492|2.355607|0.057603|0.061065|0.057062|0.078820|0.070773|0.071677|0.080133|0.116445|0.094030|0.064910|0.064632|0.062946|0.058725|0.072369|0.074154|0.311915|0.500000| |1.670105|1.864670|2.147132|2.465533|22.038660|3.847611|5.534758|5.781441|6.463018|5.123036|4.154312|4.545458|9.339641|0.217622|0.140555|6.745327|0.140678|5.224834|4.107697|4.949681|0.086538|4.927393|3.973982|4.551486|8.830020|17.728462|8.999229|5.663467|4.946113|5.622559|6.785464|9.256019|23.586592|3.150841|2.727398|2.458363|2.148464|0.042925|0.046273|0.045936|0.051323|0.050873|0.059116|0.059845|0.067604|0.066691|0.117155|0.157817|0.096081|0.106096|0.132501|0.102704|0.103509|0.086541|0.500000| |1.400645|1.545464|1.721331|1.942724|16.184812|2.742346|3.406386|3.356397|3.559295|3.200387|2.788792|2.953257|5.230156|0.120993|0.090299|4.059608|0.097969|3.365160|3.031513|3.723185|0.068869|3.962086|2.753989|3.314776|5.645160|8.947762|17.744218|8.912374|5.645220|4.962846|4.166188|6.475394|18.109942|2.618088|2.380043|2.274145|2.036435|0.036567|0.038705|0.038457|0.042880|0.042550|0.047248|0.047715|0.053985|0.053388|0.079118|0.099189|0.067715|0.075234|0.087808|0.071481|0.084906|0.073066|0.218376|0.500000| |1.309807|1.441868|1.576650|1.770950|14.210426|2.370169|2.782953|2.613407|2.746232|2.445340|2.160633|2.279912|4.243128|0.094682|0.077239|3.549587|0.092780|2.961031|2.850156|3.413432|0.064802|4.018613|2.494767|3.063369|4.941423|5.646011|8.919399|17.739968|8.917089|5.654954|3.222899|4.813773|15.480437|2.318630|2.097817|2.079818|1.859574|0.034501|0.036348|0.035586|0.040619|0.039574|0.042625|0.043954|0.050353|0.048417|0.063175|0.072308|0.054536|0.057579|0.065529|0.057335|0.089639|0.075708|0.124690|0.214939|0.500000| |1.408940|1.558635|1.700780|1.917470|15.219062|2.518050|2.906478|2.628701|2.770262|2.383086|2.092919|2.216675|4.527401|0.097121|0.084998|4.134086|0.117125|3.379833|3.377745|3.827569|0.072814|5.162714|2.889738|3.570578|5.629920|4.946799|5.643400|8.903833|17.740873|8.933326|3.170394|4.438017|15.689983|2.340926|2.049864|2.025049|1.778542|0.037115|0.039413|0.037809|0.044576|0.042309|0.045172|0.047982|0.055820|0.051533|0.062968|0.067727|0.053998|0.054411|0.061606|0.056668|0.124769|0.096273|0.107443|0.124082|0.214621|0.500000| |1.680428|1.881897|2.101359|2.403514|19.693344|3.267768|3.903519|3.405469|3.651706|2.937291|2.519016|2.692876|6.552714|0.131829|0.124152|7.171442|0.234205|5.263155|5.071920|5.153250|0.093842|8.067483|4.428673|5.320627|8.844890|5.629577|4.959676|5.664977|8.976097|17.667081|3.928496|5.036854|18.713039|2.671143|2.239114|2.131735|1.836560|0.043715|0.047428|0.044745|0.054130|0.050266|0.055038|0.060265|0.070968|0.062830|0.078140|0.080165|0.065531|0.063251|0.072155|0.068728|0.228442|0.134305|0.123284|0.107683|0.124594|0.217257|0.500000| |2.111574|2.524085|2.814402|3.614350|27.937235|6.099532|5.358609|3.989001|3.272212|2.717637|2.807281|3.588964|4.194680|0.078908|0.076131|3.556999|0.085979|4.355189|5.128173|8.546691|0.175097|5.938852|3.414475|3.894500|3.575481|3.559858|3.201769|2.941072|2.939675|3.202115|7.000715|10.273143|55.525193|17.679059|8.825295|6.826751|4.531432|0.054897|0.055853|0.057219|0.070125|0.072868|0.075449|0.072440|0.100570|0.109315|0.066866|0.072604|0.071730|0.072305|0.106467|0.099130|0.103748|0.119911|0.100681|0.084052|0.073867|0.073714|0.083200|0.500000| |2.434266|3.015489|3.265589|4.368385|29.587332|5.894097|4.417414|3.392425|2.820037|2.386536|2.500063|3.119066|3.640277|0.067739|0.068473|3.049802|0.076956|3.837031|4.795322|8.861833|0.221860|5.721670|3.262184|3.825367|2.927382|2.803434|2.539318|2.406988|2.476390|2.713853|4.741184|6.244937|56.036187|17.587036|8.842649|6.924775|4.558550|0.063672|0.063235|0.065005|0.084912|0.089312|0.085309|0.081478|0.124871|0.140145|0.060239|0.062637|0.066118|0.064158|0.088609|0.090464|0.097080|0.123324|0.078550|0.066534|0.061265|0.063881|0.073519|0.299377|0.500000| |2.294820|2.739741|2.910794|3.566021|24.342151|4.181882|3.416461|2.949521|2.463458|2.204540|2.414416|2.994903|3.055890|0.058061|0.057804|2.397306|0.060506|2.841417|3.126110|5.228018|0.114304|3.770738|2.523428|3.060071|2.328143|2.343574|2.167736|2.015672|2.001029|2.133486|3.691751|5.079738|47.732661|8.823150|17.542727|8.840055|6.876069|0.060502|0.058474|0.063527|0.073541|0.084352|0.080906|0.071230|0.093517|0.119800|0.055462|0.058547|0.063922|0.064104|0.088644|0.089226|0.068154|0.078344|0.067898|0.058966|0.052377|0.051739|0.056996|0.173512|0.211396|0.500000| |2.014293|2.350902|2.569145|3.109102|23.270117|4.230438|3.778284|3.292317|2.732252|2.442185|2.665913|3.368835|3.349995|0.064420|0.061986|2.615753|0.064516|3.026027|3.212581|5.157725|0.106245|3.836938|2.585247|3.087737|2.613621|2.728656|2.535169|2.300176|2.224547|2.348070|4.478647|6.622624|46.829654|8.856512|17.555937|8.830987|6.876014|0.052745|0.052383|0.056042|0.063240|0.069961|0.072022|0.064758|0.081788|0.098441|0.060179|0.066037|0.068435|0.071618|0.105215|0.096445|0.070439|0.077664|0.080409|0.070037|0.059659|0.056641|0.061198|0.213824|0.173869|0.302821|0.500000| |1.777523|2.060870|2.179881|2.611158|18.814052|3.401409|3.133793|2.653345|2.318709|2.051123|2.125383|2.546511|3.017859|0.058829|0.056164|2.462771|0.062064|2.763655|3.115663|4.760759|0.102690|3.995754|2.344456|2.819047|2.568068|2.637090|2.562628|2.435667|2.374273|2.428372|3.769079|5.830528|30.433405|6.942141|8.848094|17.522191|8.855884|0.047368|0.046703|0.048467|0.057332|0.060664|0.059181|0.056085|0.072712|0.079943|0.051568|0.056153|0.055024|0.056808|0.076526|0.070821|0.073768|0.084204|0.073747|0.070019|0.064329|0.061689|0.063544|0.206413|0.173002|0.173597|0.211501|0.500000| |1.961177|2.307453|2.376738|2.863876|19.364056|3.375007|2.917380|2.463796|2.147495|1.904298|1.991464|2.373306|2.797172|0.053863|0.052990|2.277301|0.058451|2.620043|3.034817|4.812749|0.109809|3.918364|2.297412|2.797237|2.295149|2.284418|2.184469|2.104451|2.107178|2.192397|3.262574|4.694031|30.673341|6.919091|8.844538|17.520241|8.859071|0.052738|0.050858|0.053063|0.064651|0.069330|0.063818|0.060123|0.080547|0.090158|0.048509|0.051332|0.052601|0.052842|0.069404|0.067820|0.071112|0.084996|0.063738|0.058951|0.055439|0.055480|0.058853|0.169321|0.209401|0.211902|0.173486|0.303200|0.500000| |1.618791|1.835187|1.880461|2.156621|14.995917|2.488806|2.288450|2.042524|1.823726|1.670464|1.751782|2.030658|2.366203|0.046522|0.044926|1.872657|0.048233|2.060018|2.258333|3.405525|0.073734|2.943417|1.833078|2.269262|1.926514|1.978650|1.949413|1.873842|1.825414|1.846498|2.580743|3.820698|21.873097|4.062742|5.472755|8.807119|17.579280|0.043857|0.042203|0.044493|0.050739|0.054834|0.051658|0.048196|0.059485|0.066440|0.042672|0.045855|0.046100|0.047628|0.060523|0.057385|0.055432|0.062327|0.055666|0.054122|0.050542|0.048349|0.049039|0.108522|0.109343|0.140639|0.140584|0.213215|0.213360|0.500000| |1.817252|2.075413|2.120537|2.434885|16.622980|2.711417|2.412956|2.166556|1.902374|1.749401|1.874484|2.199687|2.422533|0.047162|0.046179|1.892637|0.048625|2.124698|2.312833|3.590449|0.078030|2.944734|1.913841|2.373307|1.900221|1.940531|1.870227|1.774291|1.739647|1.793188|2.652894|3.816462|25.251070|4.507258|6.794826|8.773231|17.555667|0.049139|0.046754|0.050340|0.056562|0.063222|0.058877|0.053389|0.065836|0.077151|0.044634|0.047509|0.049688|0.050925|0.065440|0.063564|0.054890|0.061983|0.055383|0.051752|0.047313|0.045780|0.047869|0.111138|0.120028|0.203998|0.169142|0.172927|0.210862|0.302023|0.500000| 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