Version2.4 2021-06-06T18:09:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 20-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c([nH]c1C(=O)OC)C)C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)Cl)CCCN4CCOCC4)[O-] C09008269 RHF 6-31G(d) (6D,7F) Cc1c(c([nH]c1C(=O)OC)C)C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)Cl)CCCN4CCOCC4)[O-] C01[X(C26H29Cl1N3O6)] 189 C1 602 COC(=O)c1[nH]c(c(c1C)C(=O)C1=C([O-])C(=O)N([C@H]1c1cccc(c1)Cl)CCCN1CCOCC1)C COC(=O)c1[nH]c(c(c1C)C(=O)C1=C([O-])C(=O)N([C@H]1c1cccc(c1)Cl)CCCN1CCOCC1)C COC(=O)c1[nH]c(C)c(c1C)C(=O)C2=C([O-])C(=O)N(CCCN3CCOCC3)[C@H]2c4cccc(Cl)c4 InChIKey=VFJUDFBBIWFYFM-QFIPXVFZSA-M InChI=1S/C26H30ClN3O6/c1-15-19(16(2)28-21(15)26(34)35-3)23(31)20-22(17-6-4-7-18(27)14-17)30(25(33)24(20)32)9-5-8-29-10-12-36-13-11-29/h4,6-7,14,22,28,32H,5,8-13H2,1-3H3/p-1/t22-/m0/s1 InChI=1/C26H30ClN3O6/c1-15-19(16(2)28-21(15)26(34)35-3)23(31)20-22(17-6-4-7-18(27)14-17)30(25(33)24(20)32)9-5-8-29-10-12-36-13-11-29/h4,6-7,14,22,28,32H,5,8-13H2,1-3H3/p-1/t22-/m0/s1/fC26H29ClN3O6/h32h/q-1 Cc1c(c([nH]c1C(=O)OC)C)C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)Cl)CCCN4CCOCC4)[O-] C01[X(C26H29Cl1N3O6)] 189 C01 602 COC(=O)c1[nH]c(c(c1C)C(=O)C1=C([O-])C(=O)N([C@H]1c1cccc(c1)Cl)CCCN1CCOCC1)C COC(=O)[C]1[C]([C]([C](N1)C)[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][CH][C]([CH]1)Cl)CCCN1CCOCC1)=O)C COC(=O)[C]1N[C](C)[C]([C]1C)C(=O)[C]2[C@H]([C]3[CH][CH][CH][C](Cl)[CH]3)N(CCCN4CCOCC4)C(=O)C2=O InChIKey=RDXNKGCVVOURFO-QFIPXVFZSA-N InChI=1S/C26H29ClN3O6/c1-15-19(16(2)28-21(15)26(34)35-3)23(31)20-22(17-6-4-7-18(27)14-17)30(25(33)24(20)32)9-5-8-29-10-12-36-13-11-29/h4,6-7,14,22,28H,5,8-13H2,1-3H3/t22-/m0/s1 InChI=1/C26H29ClN3O6/c1-15-19(16(2)28-21(15)26(34)35-3)23(31)20-22(17-6-4-7-18(27)14-17)30(25(33)24(20)32)9-5-8-29-10-12-36-13-11-29/h4,6-7,14,22,28H,5,8-13H2,1-3H3/t22-/m0/s1 4015.6789244367 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514.17449 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 11.1015 11.8596 18.0743 19.7201 24.2488 35.9646 37.4770 63.2197 65.4650 76.5274 84.9193 87.6628 95.7509 104.3823 110.4247 115.2701 136.7618 143.4339 145.4750 160.6600 172.8247 173.5326 190.7076 203.8215 213.3754 215.0368 221.1324 260.8612 262.8663 271.5816 281.3017 293.5339 324.9740 340.6856 345.8220 357.7665 359.3124 362.7739 371.9441 374.6325 410.0549 439.7594 444.5096 449.3093 471.4174 492.1044 500.1551 512.5755 527.9800 536.3676 540.6696 591.8252 613.6170 629.7254 642.8516 653.5707 683.1270 692.8595 695.3452 738.3374 754.6810 765.7668 791.0748 806.7088 821.7942 849.9724 860.4298 867.5728 879.5254 886.9402 898.6708 923.3785 933.7781 943.4960 950.2708 971.4678 978.7064 1004.8308 1015.4743 1023.8892 1069.5424 1085.3710 1088.9529 1095.2835 1105.9744 1106.6627 1127.7361 1136.8370 1141.9020 1147.5162 1162.6286 1170.6702 1173.5705 1190.3357 1203.3786 1205.4211 1217.3633 1224.1436 1232.7250 1254.9956 1271.8760 1277.6831 1285.7826 1298.3608 1300.7006 1305.7702 1312.7386 1313.1126 1344.5093 1347.7060 1353.8956 1356.6149 1384.4487 1403.4660 1409.1120 1415.2819 1433.7715 1436.8651 1442.6271 1450.4567 1463.8846 1475.0359 1486.6413 1499.7718 1507.7417 1526.4173 1533.9374 1542.1450 1557.7768 1562.8950 1570.6536 1578.8593 1584.2094 1594.1551 1596.0168 1602.9947 1619.4577 1627.1977 1631.7850 1635.9410 1637.5745 1637.7849 1639.4139 1642.0281 1646.0509 1647.7656 1649.1814 1651.9147 1652.9933 1654.1841 1663.4571 1668.3891 1699.6375 1764.2721 1778.4996 1798.2433 1801.9792 1889.3064 1952.9976 1962.8772 3092.5383 3105.6916 3118.7878 3177.2106 3185.8043 3196.2209 3196.8341 3209.9329 3222.2318 3223.2456 3240.8238 3243.3226 3245.8746 3249.8525 3269.2783 3279.5854 3281.9319 3287.9564 3288.2194 3302.7267 3319.2020 3324.6785 3325.1890 3333.1031 3353.8465 3379.7782 3393.5619 3403.4350 3930.9285 5.8060 6.6698 5.9559 3.8507 6.2421 5.2039 5.0078 5.6835 5.3343 4.8240 5.4533 1.3769 3.7020 3.7159 2.2533 3.7731 3.6822 4.3458 1.4622 2.2715 1.8903 4.8812 2.1335 5.0497 4.0605 3.9247 4.4192 5.2442 2.5581 2.2873 5.7218 3.1945 4.3149 4.1553 5.4057 2.3404 5.0942 5.5858 5.2616 7.9928 5.1107 6.3928 8.1052 2.5189 4.1446 5.1282 3.4562 1.2677 3.7688 3.4599 4.1179 9.2506 4.6273 5.7569 4.8275 3.5168 6.0977 3.9398 2.6958 4.4378 5.2229 3.5685 2.1558 1.6190 3.0171 10.0686 3.7604 6.7891 2.8313 1.7797 10.1663 4.8158 3.1949 2.0971 1.6451 4.6655 2.8807 2.2119 1.4710 1.4700 4.4693 3.7842 3.3874 1.5394 1.7126 2.8027 2.3278 2.9582 2.3294 3.0158 3.4500 1.4734 1.5237 2.1850 1.8770 1.6985 2.4316 3.1032 3.3403 2.3648 2.3474 2.7968 3.4814 1.2704 2.6165 2.2230 2.3066 1.5298 1.6276 1.6146 1.7209 1.6893 3.8807 1.4143 1.5431 4.0721 1.3045 1.3479 1.3654 4.2312 1.1538 1.2772 1.5847 1.5324 1.2822 2.2381 2.1484 1.5065 1.4925 1.3437 1.4363 1.6697 1.5971 2.5089 1.6837 2.0497 1.5023 1.2221 1.1449 1.1087 1.0888 1.1525 1.0581 1.0490 1.0891 2.2770 1.1012 1.1169 1.9034 1.3948 1.1153 1.1076 4.5117 5.9250 5.4505 5.8541 9.5588 12.2561 11.6156 11.8609 1.0740 1.0743 1.0740 1.0847 1.0682 1.0523 1.0694 1.0612 1.0435 1.0863 1.0291 1.0837 1.0846 1.0882 1.0974 1.0989 1.0954 1.0914 1.0850 1.1024 1.1081 1.1084 1.1031 1.1022 1.0883 1.0936 1.0960 1.0925 1.0808 0.0004 0.0006 0.0011 0.0009 0.0022 0.0040 0.0041 0.0134 0.0135 0.0166 0.0232 0.0062 0.0200 0.0239 0.0162 0.0295 0.0406 0.0527 0.0182 0.0345 0.0333 0.0866 0.0457 0.1236 0.1089 0.1069 0.1273 0.2103 0.1041 0.0994 0.2668 0.1622 0.2685 0.2842 0.3809 0.1765 0.3875 0.4331 0.4289 0.6609 0.5063 0.7284 0.9436 0.2996 0.5427 0.7317 0.5094 0.1962 0.6190 0.5865 0.7092 1.9090 1.0265 1.3451 1.1754 0.8851 1.6766 1.1143 0.7680 1.4254 1.7526 1.2329 0.7949 0.6208 1.2005 4.2858 1.6403 3.0108 1.2904 0.8249 4.8374 2.4193 1.6413 1.0999 0.8753 2.5942 1.6258 1.3159 0.8937 0.9080 3.0122 2.6265 2.3667 1.0880 1.2342 2.0223 1.7443 2.2526 1.7896 2.3398 2.7476 1.1897 1.2364 1.8240 1.6015 1.4541 2.1232 2.7398 2.9906 2.1944 2.2373 2.6900 3.3911 1.2618 2.6081 2.2331 2.3420 1.5542 1.7335 1.7278 1.8585 1.8317 4.3824 1.6413 1.8053 4.8056 1.5799 1.6396 1.6742 5.2447 1.4568 1.6373 2.0635 2.0308 1.7174 3.0723 2.9784 2.1109 2.1339 1.9339 2.0877 2.4523 2.3615 3.7565 2.5269 3.1031 2.3213 1.9066 1.7962 1.7483 1.7202 1.8214 1.6755 1.6664 1.7387 3.6426 1.7647 1.7957 3.0642 2.2487 1.8182 1.8164 7.6790 10.8660 10.1577 11.1534 18.2875 25.7754 26.1032 26.9249 6.0521 6.1050 6.1549 6.4511 6.3874 6.3339 6.4390 6.4424 6.3837 6.6496 6.3681 6.7165 6.7327 6.7716 6.9108 6.9641 6.9514 6.9517 6.9118 7.0849 7.1928 7.2187 7.1859 7.2145 7.2123 7.3598 7.4363 7.4561 9.8400 0.1781 0.6119 0.2135 0.4294 1.1599 0.3049 2.5737 1.7473 1.8522 0.8076 0.8671 1.2561 0.2764 1.9030 0.4896 1.2523 0.9312 2.8330 5.2595 8.9839 0.8755 2.1801 4.0843 2.4159 1.7530 5.4999 0.8826 2.4648 2.0918 0.7773 18.8243 3.4772 8.5294 1.5863 2.9872 10.9308 11.2315 3.0029 7.6223 2.1820 24.7117 2.3338 4.8887 0.3152 1.9794 12.6881 2.5479 73.9014 5.1492 4.5225 4.0460 15.9598 6.5743 3.8761 13.5085 14.4131 16.6233 2.7777 3.6751 1.1673 33.1775 43.8436 21.7314 26.1023 3.5111 36.1612 36.1929 17.1711 5.0684 29.0320 15.1232 34.0053 30.7096 23.7849 11.8524 16.5310 34.3078 18.7823 1.9639 20.5205 16.3371 4.9709 47.5047 1.4550 4.4736 8.7599 19.3139 30.3842 7.6211 51.3352 3.1482 1.3658 1.5643 20.1231 11.3519 2.4030 22.0778 15.9524 207.9472 3.0720 54.9076 27.1233 104.9008 2.9350 65.6567 12.3518 30.7815 1.3427 10.2340 66.5426 66.1977 30.3341 398.5577 85.4842 74.9360 404.4182 33.9852 25.6260 36.4956 153.7944 6.3950 16.3619 88.6329 15.7819 9.1480 125.7144 435.5089 259.2358 75.3298 34.0861 22.8177 14.8106 20.4929 216.3411 22.2401 15.8775 224.2993 9.7510 35.3901 7.0536 1.1100 22.4822 16.8881 1.6231 4.1524 27.9558 2.3364 1.3709 52.1679 19.7418 2.9802 0.6315 123.1819 208.1072 20.6753 21.8364 666.1640 327.4196 664.3962 422.3507 25.2360 28.7370 137.3578 38.6696 29.8145 79.8167 92.3185 44.7343 25.7240 18.4104 73.2801 43.4847 19.0270 52.4158 86.8741 59.6630 14.8748 26.4136 12.1700 43.4300 38.8665 39.0182 9.8306 12.7733 18.4401 22.1741 20.3760 0.3882 109.3773 0.8124 1.6127 3.0300 0.7420 2.2394 1.0566 1.7481 2.0400 1.4946 0.5676 0.5934 0.4536 0.4317 0.3448 0.2024 0.2990 0.5367 0.7328 0.7306 0.9859 0.6111 2.1393 0.3416 1.3627 0.5688 0.2189 2.4836 0.9496 0.8204 0.5440 3.2837 2.8658 1.1390 1.0230 1.5231 0.1371 0.8728 2.1223 1.0066 1.4967 0.6940 1.4509 7.6209 0.4882 2.4801 2.0171 0.3300 1.6833 1.2066 0.7045 6.2977 1.5115 2.8610 5.8546 7.1606 1.6393 3.7493 1.7511 2.0273 4.0229 6.1467 2.8091 2.4580 3.2585 2.9461 1.1535 10.3448 5.3662 5.6680 2.3792 1.9584 13.7158 8.0170 4.0521 1.7379 1.1317 1.8116 1.7808 1.0274 0.8045 16.3122 26.1321 12.3039 5.5019 0.7504 6.8556 7.4614 27.9460 9.9173 23.1658 6.6550 1.9043 0.4445 6.3632 0.1617 0.2503 2.8363 2.7038 3.2045 4.1667 8.9584 9.3652 4.0724 6.0587 7.3766 4.4324 9.3288 2.8307 6.1134 19.2087 14.6797 2.5205 90.4179 3.1790 0.7891 4.8156 1.7251 5.1637 5.5036 63.8517 28.5912 7.7271 18.7994 1.6683 2.9931 110.5417 44.6112 9.9187 27.7508 9.0688 13.8271 67.7073 5.5406 7.7793 2.9654 6.0647 17.2912 31.8398 13.1998 5.0582 13.1108 23.4204 10.6192 25.1420 31.4981 0.6790 0.8775 5.9743 47.7902 24.8018 2.3884 8.4298 79.4196 66.1371 6.5009 23.7098 38.8774 35.1145 144.0108 30.7423 10.4176 16.0200 133.0037 44.1875 22.4882 167.1094 97.2617 64.0685 106.7623 35.6857 142.2667 126.4461 4.3313 45.8045 138.7454 91.3042 55.7993 76.5653 72.4277 32.7478 60.4027 87.4239 42.0484 45.2206 84.1778 82.1719 160.1413 29.8840 68.2063 0.7313 0.7417 0.7500 0.7496 0.7474 0.7437 0.7395 0.6790 0.7273 0.7471 0.7499 0.6922 0.7298 0.7370 0.7345 0.5175 0.3839 0.1774 0.7451 0.6918 0.7447 0.6176 0.5798 0.6592 0.7500 0.6619 0.7468 0.5464 0.7405 0.7114 0.6363 0.4411 0.7269 0.4164 0.2057 0.5709 0.7312 0.7241 0.5846 0.4914 0.6328 0.5241 0.2698 0.2587 0.1185 0.1267 0.7108 0.6977 0.4152 0.7336 0.5368 0.4782 0.1439 0.1566 0.4161 0.3793 0.4294 0.7411 0.0635 0.1734 0.0703 0.4672 0.5284 0.3964 0.2329 0.7143 0.0535 0.2952 0.4149 0.7087 0.6787 0.2419 0.1315 0.5937 0.6160 0.7405 0.1099 0.2746 0.5315 0.7488 0.3244 0.0981 0.3899 0.1587 0.7162 0.2982 0.5956 0.5341 0.1509 0.3039 0.1190 0.7265 0.6731 0.1316 0.7476 0.5268 0.6853 0.7284 0.6176 0.4189 0.4041 0.4593 0.6524 0.7493 0.7498 0.3274 0.1688 0.4462 0.7421 0.4141 0.5856 0.3356 0.5637 0.6401 0.7276 0.7430 0.7427 0.6656 0.5993 0.7377 0.7467 0.7322 0.6964 0.6904 0.7326 0.4540 0.2918 0.3727 0.4018 0.6887 0.2003 0.4311 0.1650 0.1803 0.2056 0.1054 0.5531 0.6880 0.6779 0.1721 0.7456 0.6371 0.6377 0.7491 0.6866 0.7420 0.6045 0.3830 0.4369 0.4504 0.6727 0.7095 0.2549 0.3681 0.7415 0.7286 0.3577 0.5685 0.3220 0.2104 0.3426 0.4378 0.2163 0.2713 0.4046 0.1685 0.1435 0.0661 0.0690 0.2360 0.0060 0.2790 0.7442 0.7497 0.4500 0.3840 0.6352 0.1435 0.3583 0.4500 0.7497 0.7238 0.7396 0.7026 0.5752 0.3522 0.1768 0.2076 0.2540 0.8448 0.8517 0.8571 0.8569 0.8554 0.8530 0.8503 0.8088 0.8421 0.8553 0.8571 0.8181 0.8438 0.8486 0.8469 0.6821 0.5548 0.3014 0.8539 0.8178 0.8537 0.7636 0.7340 0.7946 0.8571 0.7966 0.8551 0.7067 0.8509 0.8314 0.7778 0.6122 0.8419 0.5880 0.3412 0.7268 0.8447 0.8400 0.7379 0.6590 0.7751 0.6877 0.4250 0.4110 0.2118 0.2249 0.8309 0.8219 0.5867 0.8463 0.6986 0.6470 0.2516 0.2708 0.5876 0.5500 0.6008 0.8513 0.1193 0.2955 0.1313 0.6369 0.6915 0.5677 0.3778 0.8333 0.1016 0.4558 0.5865 0.8295 0.8086 0.3896 0.2324 0.7451 0.7623 0.8509 0.1980 0.4308 0.6941 0.8563 0.4899 0.1786 0.5611 0.2739 0.8346 0.4595 0.7465 0.6963 0.2623 0.4661 0.2126 0.8416 0.8046 0.2325 0.8556 0.6901 0.8133 0.8429 0.7636 0.5905 0.5756 0.6295 0.7897 0.8567 0.8570 0.4933 0.2889 0.6170 0.8520 0.5857 0.7387 0.5026 0.7210 0.7805 0.8423 0.8525 0.8523 0.7992 0.7495 0.8491 0.8550 0.8454 0.8210 0.8169 0.8457 0.6245 0.4517 0.5430 0.5732 0.8157 0.3337 0.6025 0.2833 0.3054 0.3411 0.1908 0.7123 0.8152 0.8080 0.2937 0.8542 0.7783 0.7788 0.8565 0.8142 0.8519 0.7535 0.5539 0.6081 0.6211 0.8043 0.8301 0.4063 0.5381 0.8515 0.8430 0.5269 0.7249 0.4871 0.3477 0.5103 0.6090 0.3557 0.4268 0.5761 0.2884 0.2510 0.1241 0.1290 0.3819 0.0119 0.4363 0.8533 0.8569 0.6207 0.5549 0.7769 0.2510 0.5276 0.6207 0.8569 0.8398 0.8503 0.8253 0.7303 0.5209 0.3005 0.3438 0.4051 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 6 6 6 6 7 1 6 6 8 8 6 6 6 8 6 6 6 8 7 6 1 6 6 6 6 6 6 17 6 6 6 7 6 6 8 6 6 8 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 14.00307 1.00783 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 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 8728.8536 42675.0636 46793.3680 0.99999 0.00328 0.00232 -0.00326 0.99997 -0.00728 -0.00235 0.00727 0.99997 1 0.00992 0.00203 0.00185 0.20676 0.04229 0.03857 15.97 17.06 26.00 28.37 34.89 51.75 53.92 90.96 94.19 110.11 122.18 126.13 137.76 150.18 158.88 165.85 196.77 206.37 209.31 231.15 248.66 249.67 274.39 293.25 307.00 309.39 318.16 375.32 378.21 390.75 404.73 422.33 467.57 490.17 497.56 514.75 516.97 521.95 535.14 539.01 589.98 632.72 639.55 646.46 678.26 708.03 719.61 737.48 759.65 771.71 777.90 851.50 882.86 906.03 924.92 940.34 982.87 996.87 1000.45 1062.30 1085.82 1101.77 1138.18 1160.67 1182.38 1222.92 1237.97 1248.24 1265.44 1276.11 1292.99 1328.54 1343.50 1357.48 1367.23 1397.73 1408.14 1445.73 1461.04 1473.15 1538.83 1561.61 1566.76 1575.87 1591.25 1592.24 1622.56 1635.65 1642.94 1651.02 1672.76 1684.33 1688.51 1712.63 1731.39 1734.33 1751.51 1761.27 1773.62 1805.66 1829.95 1838.30 1849.95 1868.05 1871.42 1878.71 1888.74 1889.28 1934.45 1939.05 1947.95 1951.87 1991.91 2019.27 2027.40 2036.27 2062.88 2067.33 2075.62 2086.88 2106.20 2122.25 2138.95 2157.84 2169.30 2196.17 2206.99 2218.80 2241.29 2248.66 2259.82 2271.63 2279.32 2293.63 2296.31 2306.35 2330.04 2341.17 2347.77 2353.75 2356.10 2356.41 2358.75 2362.51 2368.30 2370.77 2372.80 2376.74 2378.29 2380.00 2393.34 2400.44 2445.40 2538.39 2558.86 2587.27 2592.65 2718.29 2809.93 2824.14 4449.47 4468.40 4487.24 4571.30 4583.66 4598.65 4599.53 4618.38 4636.07 4637.53 4662.82 4666.42 4670.09 4675.81 4703.76 4718.59 4721.97 4730.64 4731.01 4751.89 4775.59 4783.47 4784.21 4795.59 4825.44 4862.75 4882.58 4896.78 5655.73 0.563721 0.596926 0.597870 0.492866 -2072.955741 -2072.922536 -2072.921592 -2073.026596 3.521851D-04 MUNgauss RevisionA2.1 retrievium 06-Jun-2021 DUDE Cc1c(c([nH]c1C(=O)OC)C)C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)Cl)CCCN4CCOCC4)[O-] C09008269 RHF 6-31G(d) (6D,10F) C1 514.174489 |X|Y|Z| 148.437946 60.074667 37.956704 69.690717 26 6 7 8 22 3 1 |36.858105| |12.687344|36.858105| |7.323974|13.391040|36.858105| |5.136229|8.444474|13.845779|36.858105| |5.166037|8.576075|8.653487|14.185893|53.358707| |4.141904|6.003077|6.028320|9.144205|26.134384|0.500000| |7.385093|13.871896|8.484403|8.532960|18.775605|0.251298|36.858105| |5.862356|7.404115|5.180616|5.290657|10.526077|0.194618|13.149537|36.858105| |5.954527|6.176076|4.322926|4.136503|7.223789|0.135189|8.027844|15.926445|73.516695| |4.189666|5.219306|4.258972|4.783298|9.777546|0.221788|8.251174|14.159418|15.280529|73.516695| |3.433087|3.899134|3.265456|3.533760|6.389005|0.142755|5.269578|8.134523|12.996453|24.047220|36.858105| |3.702151|5.102999|7.275256|12.735201|10.522789|0.194464|5.220340|3.875766|5.646688|6.744985|2.978739|36.858105| |6.083445|7.391319|12.706505|7.350337|7.074365|0.115349|5.166722|3.752305|5.983522|5.686091|2.609803|5.767049|36.858105| |6.124482|6.350030|8.175808|5.441100|5.854063|0.098485|4.504518|3.459279|5.718015|5.209262|2.447959|4.472981|15.569919|73.516695| |4.435673|5.097663|7.470410|5.822200|5.778787|0.099687|4.029101|3.106298|5.000586|4.900740|2.302384|5.423136|13.356769|14.644109|36.858105| |3.742641|4.402374|6.062448|5.569942|5.658775|0.100906|3.774515|2.973555|4.734781|4.835216|2.279828|5.694290|7.380591|9.264169|13.547746|36.858105| |2.967501|3.284608|4.137094|3.893203|4.254252|0.078786|2.894318|2.398551|3.910226|3.966810|1.926960|4.161334|5.067945|7.355282|8.119989|12.364785|36.858105| |2.550540|2.810228|3.405608|3.344930|3.791351|0.072020|2.562429|2.176491|3.558217|3.666841|1.804143|3.669118|3.891666|5.848748|5.429920|7.739162|15.857588|73.516695| |2.961256|3.156523|3.913257|3.516635|3.884132|0.071469|2.715454|2.266264|3.750541|3.705432|1.814077|3.639619|5.186622|8.091075|8.190520|8.152855|14.081326|14.930653|53.358707| |3.602854|3.799162|4.860067|4.041782|4.358116|0.078055|3.110393|2.535592|4.200558|4.051662|1.961296|3.959355|7.551396|12.124215|12.584658|7.939517|8.108320|9.674080|17.782696|36.858105| |3.331853|3.527408|4.482817|3.838653|4.156795|0.075141|2.937544|2.413094|3.995812|3.889686|1.890373|3.869693|6.733880|12.022115|8.806902|6.062361|6.229877|8.207774|12.427750|17.507368|0.500000| |3.685730|3.571825|4.169689|3.378444|3.851527|0.069204|2.884237|2.417698|4.121155|3.807127|1.872316|3.154967|6.039855|11.208619|7.407789|5.403864|5.492564|7.455779|10.527111|12.451856|0.249780|36.858105| |3.385652|3.184335|3.574264|2.945609|3.444162|0.062487|2.606702|2.231574|3.855763|3.522065|1.753221|2.758273|4.903458|10.235697|5.221431|3.988861|4.044796|5.871068|7.294826|7.508558|0.206567|13.754945|36.858105| |3.138927|2.837503|3.026245|2.528797|3.056160|0.055971|2.357605|2.073600|3.654304|3.269421|1.652455|2.345629|3.848604|7.913503|3.944905|3.223445|3.263639|4.949545|5.506529|4.988389|0.134083|7.895469|13.733573|36.858105| |3.125073|2.773007|2.887469|2.420673|2.969703|0.054532|2.316540|2.061736|3.669123|3.242062|1.648700|2.224632|3.541378|6.912512|3.679599|3.137334|3.175012|4.891477|5.155806|4.397511|0.111141|6.797958|7.924188|13.789422|36.858105| |3.369046|3.027481|3.186587|2.651187|3.226143|0.058934|2.510758|2.210007|3.902714|3.465691|1.748847|2.423071|3.925294|7.229115|4.272260|3.716792|3.761768|5.716429|6.023683|5.009262|0.117225|7.947479|6.952363|8.026371|13.755222|36.858105| |3.678966|3.457966|3.841148|3.140355|3.690754|0.066659|2.817427|2.404393|4.152055|3.771040|1.869903|2.882319|5.047624|8.836288|6.030866|5.047691|5.115791|7.275734|8.586692|7.505888|0.155860|13.679834|7.977509|6.887571|7.887056|13.825099|36.858105| |3.007246|2.694620|2.739189|2.347693|2.943141|0.054498|2.306913|2.088557|3.737459|3.298535|1.690198|2.146494|3.136523|5.574017|3.368156|3.158624|3.186980|5.098610|4.720640|3.633570|0.086866|4.749964|4.237719|4.777005|7.032294|10.852995|7.026972|448.794386| |2.455002|2.562198|3.041277|2.804310|3.210255|0.060236|2.257240|1.936630|3.241651|3.203923|1.595811|2.937616|3.810796|6.348532|5.117898|5.113342|7.792633|12.011453|17.954967|7.440574|0.189787|6.005298|4.860142|3.853806|3.578621|3.984823|5.102626|25.667159|36.858105| |2.257900|2.302945|2.633506|2.426962|2.860838|0.054054|2.045632|1.789384|3.032451|2.962124|1.493415|2.486371|3.174578|5.343852|4.045056|4.167745|5.908292|10.239368|10.410170|5.288476|0.130188|5.145935|4.277552|3.711556|3.680235|4.206467|5.069467|28.507270|12.445113|36.858105| |1.930869|1.959640|2.202257|2.061986|2.472391|0.047255|1.768170|1.570966|2.676471|2.624113|1.337570|2.128872|2.586064|4.454920|3.120650|3.174965|4.154856|7.538992|6.777644|3.902225|0.103404|3.869794|3.539265|3.215194|3.150710|3.384700|3.758124|23.817380|7.548617|12.475348|36.858105| |1.772644|1.781677|1.962332|1.843975|2.249283|0.043232|1.621449|1.459923|2.505388|2.445068|1.257517|1.884844|2.249795|3.881065|2.646206|2.721764|3.404966|6.312947|5.202978|3.149511|0.082513|3.233170|2.993973|2.855151|2.912471|3.136188|3.316834|23.485025|4.966716|7.623818|13.092395|53.358707| |1.570568|1.582419|1.731551|1.646691|2.026227|0.039251|1.456322|1.322437|2.272032|2.231491|1.155110|1.695273|1.955007|3.394224|2.250142|2.309646|2.807842|5.253382|4.191225|2.618080|0.070412|2.649559|2.524658|2.430101|2.444483|2.559789|2.667008|19.394651|3.881209|5.049073|7.907832|17.882529|36.858105| |1.455484|1.458232|1.574361|1.501229|1.869597|0.036366|1.351078|1.239136|2.140000|2.095991|1.092671|1.534351|1.749697|3.037032|1.983394|2.045754|2.418845|4.539106|3.512538|2.246155|0.059957|2.301685|2.198024|2.162353|2.222804|2.331601|2.374263|18.387442|3.067197|3.878914|5.085680|10.656431|12.535888|36.858105| |1.471891|1.456727|1.558081|1.471686|1.840995|0.035696|1.343479|1.236641|2.149502|2.080805|1.087505|1.485107|1.733920|3.035025|1.946297|1.980856|2.300136|4.223978|3.372816|2.206926|0.058615|2.328997|2.249336|2.269542|2.376850|2.472850|2.444960|19.876461|2.882450|3.656693|4.529336|9.179943|7.907562|13.611237|73.516695| |1.627653|1.601120|1.712491|1.600971|1.995871|0.038472|1.464205|1.342057|2.335750|2.243091|1.167953|1.601380|1.920951|3.353957|2.174682|2.210858|2.580278|4.691411|3.814238|2.484858|0.064766|2.681007|2.550691|2.593211|2.786660|2.961981|2.897067|24.201183|3.234122|4.319683|5.065388|10.656298|6.815727|8.209104|24.150813|36.858105| |1.800465|1.775685|1.926322|1.785038|2.194709|0.042016|1.605286|1.453540|2.517603|2.416821|1.247768|1.789710|2.210729|3.869051|2.550904|2.563194|3.077758|5.501658|4.751038|3.032353|0.078819|3.303730|3.125611|3.121143|3.296979|3.514260|3.515190|26.939473|4.247332|6.196676|7.825702|17.850583|8.015802|6.805205|14.028186|12.536770|36.858105| |3.651577|4.477567|5.956203|6.142523|6.375832|0.115568|4.077388|3.210261|5.006311|5.322663|2.481809|6.405346|5.946583|7.694282|7.882330|15.668606|7.950049|11.740851|7.475019|5.286314|0.122829|4.094879|3.219926|2.722717|2.699824|3.166185|4.032158|22.832701|3.978315|3.448265|2.742197|3.301482|2.096005|1.891190|3.250313|2.024462|2.287738|73.516695| |17.553100|8.928002|6.616361|4.650153|6.072711|0.101733|5.781234|4.728982|8.540063|6.395360|3.024221|3.498640|6.215773|10.825429|4.814977|4.055329|3.223998|4.879698|4.400551|3.942499|0.097618|4.205158|3.738929|3.498111|3.601493|4.032400|4.414914|28.936562|2.650090|2.471310|2.082150|2.609217|1.679130|1.557014|2.813431|1.769045|1.963326|6.906727|0.500000| |17.643863|8.890312|5.483837|4.345445|6.409389|0.109422|6.975626|6.615255|13.750596|8.016245|3.807091|3.244687|4.550710|8.122881|3.576805|3.164376|2.581040|4.038224|3.477240|3.001529|0.077858|3.086872|2.885737|2.751364|2.781872|2.969524|3.141276|22.172874|2.166720|2.024234|1.755208|2.219827|1.456281|1.361728|2.454136|1.520588|1.661846|5.630280|0.300242|0.500000| |17.595286|8.943778|6.490619|4.627247|6.109294|0.102371|5.859069|4.822429|8.748445|6.490405|3.067493|3.487186|6.072152|12.533711|4.309693|3.496989|2.851110|4.339237|3.991899|3.661533|0.096904|3.816338|3.668258|3.404422|3.282034|3.400005|3.660151|23.546146|2.462372|2.244315|1.935255|2.403956|1.570026|1.448445|2.608722|1.617485|1.799103|5.875087|0.304007|0.299333|0.500000| |3.377001|3.699934|3.074969|3.243575|5.663866|0.122335|4.783008|7.190936|12.971495|16.449178|17.619775|2.745181|2.503321|4.268198|2.187358|2.129587|1.816755|3.013870|2.358716|1.887759|0.050948|1.818006|1.724283|1.634544|1.623775|1.703485|1.805989|13.162540|1.533980|1.435168|1.291766|1.652994|1.118332|1.057891|1.876415|1.131695|1.209166|4.044804|0.081489|0.105618|0.085912|0.500000| |3.380852|3.706057|3.082922|3.250769|5.670904|0.122565|4.792364|7.202451|12.970893|16.452428|17.622444|2.746346|2.503624|4.169103|2.236373|2.230694|1.895344|3.166920|2.424442|1.914360|0.050805|1.847174|1.723494|1.637488|1.652018|1.762212|1.871381|13.876273|1.569329|1.483314|1.327317|1.708833|1.151470|1.094226|1.941746|1.175980|1.250733|4.328538|0.084568|0.106269|0.082605|0.300770|0.500000| |2.945963|3.373762|2.963710|3.297396|5.840792|0.137110|4.425838|5.921270|9.259016|16.953435|17.629181|2.897143|2.404896|3.994241|2.159092|2.166009|1.848828|3.107854|2.356541|1.850560|0.049769|1.751557|1.640524|1.542429|1.534844|1.626528|1.742966|12.627807|1.532732|1.433678|1.290648|1.652967|1.120591|1.060941|1.870191|1.124995|1.199077|4.218865|0.073436|0.088149|0.074309|0.298714|0.298770|0.500000| |3.537868|4.624606|6.807599|8.953534|7.788229|0.142048|4.387330|3.341700|5.047205|5.691683|2.594651|17.630709|6.418483|8.836479|6.370072|6.378682|4.746970|7.209965|5.762247|4.673225|0.131048|3.521557|3.068051|2.541908|2.366051|2.562580|3.098148|17.792917|3.365721|2.744951|2.336540|2.763873|1.820386|1.627324|2.789378|1.691074|1.913604|11.326486|0.094482|0.084794|0.095496|0.067690|0.067116|0.069841|0.500000| |3.310031|4.428084|5.643200|8.928988|9.727762|0.203023|4.806003|3.764817|5.465232|6.855099|3.050496|17.514977|4.566364|6.800017|4.212969|4.313754|3.412868|5.517474|4.177512|3.309601|0.092221|2.724107|2.452990|2.118842|2.004117|2.148073|2.495422|15.423157|2.575962|2.206123|1.930190|2.342920|1.567605|1.425437|2.451250|1.474739|1.635843|8.426760|0.085260|0.082825|0.087981|0.078489|0.076479|0.084118|0.300635|0.500000| |3.362247|4.463476|5.944603|8.942683|8.889392|0.174958|4.629903|3.592244|5.293398|6.375517|2.868061|17.609700|4.949699|6.847159|5.098543|6.057700|4.438069|7.210005|4.992685|3.776237|0.099630|3.021702|2.600714|2.232882|2.151840|2.377634|2.834237|17.221737|2.963337|2.542523|2.167278|2.627553|1.733557|1.574301|2.695575|1.636163|1.819733|13.807998|0.090854|0.083285|0.086364|0.072278|0.074766|0.078376|0.303432|0.298460|0.500000| |3.201825|3.082875|3.508416|2.941816|3.420484|0.062320|2.554158|2.183804|3.748777|3.473923|1.727988|2.803504|4.795541|10.393448|4.950199|3.767922|3.809097|5.583087|6.805696|6.995448|0.230452|8.951757|17.723829|8.923733|5.646762|4.993874|5.665780|27.456138|4.663679|3.899451|3.353109|3.810566|2.418855|2.092053|3.761158|2.347399|2.853412|5.449284|0.094603|0.076107|0.098108|0.047416|0.046780|0.045106|0.088141|0.070027|0.072307|0.500000| |2.848010|2.573391|2.708015|2.301613|2.816496|0.051991|2.172696|1.936628|3.432160|3.071273|1.565222|2.148440|3.339847|6.946937|3.337431|2.777200|2.807424|4.345812|4.629143|4.075318|0.114818|5.630077|8.909697|17.704280|8.948595|5.683173|4.958601|31.613184|3.332902|3.207021|2.905736|3.553224|2.280415|2.041549|3.820843|2.410982|2.853191|4.253982|0.085855|0.070537|0.087038|0.043311|0.042978|0.040670|0.064494|0.054701|0.056558|0.215384|0.500000| |2.830829|2.490711|2.537999|2.162488|2.700569|0.050016|2.117627|1.920574|3.455629|3.032942|1.560343|1.990575|2.998435|5.817977|3.063137|2.684973|2.713347|4.284323|4.274422|3.524113|0.090981|4.914913|5.628162|8.874994|17.741961|8.904599|5.629619|53.847027|3.031312|3.177762|2.826507|3.667215|2.304644|2.137265|4.127799|2.710896|3.108575|4.212032|0.089516|0.071759|0.082433|0.042867|0.043615|0.040372|0.058223|0.050368|0.053652|0.123926|0.214104|0.500000| |3.669280|3.555551|3.982119|3.306012|3.878675|0.070147|2.932902|2.492701|4.266843|3.927683|1.939354|3.041148|5.019046|8.115189|6.359381|5.905791|5.950323|8.426072|9.012518|6.967226|0.140553|8.894029|5.661487|4.962342|5.631820|8.945006|17.750978|53.823245|5.068893|5.161581|3.712866|4.528525|2.660078|2.389776|4.329592|2.895207|3.447308|8.423290|0.123486|0.087661|0.097446|0.051467|0.054210|0.050309|0.089563|0.072186|0.085096|0.124371|0.107667|0.124163|0.500000| |2.431385|2.504114|2.948610|2.688717|3.092262|0.057917|2.192949|1.887578|3.176833|3.111623|1.554316|2.788877|3.751446|6.550839|4.772444|4.394940|5.800514|8.846423|12.627361|7.332276|0.213959|6.330935|5.644060|4.328467|3.800511|4.007010|4.951571|24.929289|17.551990|8.831487|6.906609|6.254609|3.729031|2.936174|4.980403|3.103168|4.099949|6.175851|0.072329|0.059524|0.069071|0.041818|0.042313|0.041391|0.089304|0.068853|0.076310|0.157795|0.105214|0.088853|0.127254|0.500000| |2.255151|2.393622|2.846718|2.712883|3.113701|0.059150|2.152421|1.855278|3.086531|3.110097|1.552187|2.938241|3.442014|5.672905|4.505179|4.750595|7.260657|12.792831|12.565889|5.813673|0.158178|4.585118|3.899560|3.190695|2.974770|3.256654|4.005815|21.917178|17.548642|8.861680|6.947092|6.365227|3.865659|3.032870|4.912502|3.003584|3.804480|6.852383|0.066586|0.055794|0.062605|0.041359|0.042262|0.041727|0.094044|0.072281|0.083310|0.107799|0.079002|0.071835|0.113193|0.302151|0.500000| |2.224023|2.290733|2.613223|2.442238|2.892790|0.054938|2.056854|1.803849|3.047105|3.002333|1.514378|2.515304|3.067805|5.034939|3.932181|4.329826|6.355168|12.252893|9.477839|4.736504|0.113989|4.471618|3.649857|3.225413|3.290438|3.866651|4.657222|27.826315|8.886043|17.590374|8.888313|9.585200|4.794096|3.871672|6.375078|4.250190|5.602597|6.549391|0.067773|0.055718|0.060477|0.040172|0.041945|0.040491|0.076094|0.061760|0.072925|0.092519|0.077909|0.080228|0.141792|0.173930|0.213489|0.500000| |2.396564|2.390928|2.696046|2.428104|2.879418|0.054010|2.095108|1.835842|3.137856|3.007152|1.517946|2.422681|3.287463|5.628173|4.117364|4.067243|5.325812|8.686960|9.547413|5.474200|0.130586|6.067337|4.967254|4.424055|4.548212|5.378631|6.419118|35.081278|8.914338|17.588348|8.794310|9.213998|4.534499|3.673306|6.521757|4.548054|6.703769|5.965642|0.074009|0.059524|0.066345|0.040632|0.042041|0.040222|0.073604|0.059639|0.068183|0.118857|0.102764|0.106660|0.174115|0.212869|0.174499|0.302411|0.500000| |1.915569|1.928461|2.159521|2.008042|2.410376|0.045981|1.732480|1.541185|2.634865|2.567097|1.310331|2.062322|2.558332|4.509296|3.024094|2.965060|3.727061|6.495568|6.291087|3.867096|0.106266|3.942172|3.803908|3.477046|3.303086|3.400196|3.691845|23.253910|6.867511|8.808034|17.371790|12.286120|6.899860|4.584865|7.596146|4.646982|7.115052|4.532051|0.057106|0.048320|0.053978|0.035340|0.036022|0.035066|0.063183|0.052263|0.057510|0.101905|0.088752|0.082405|0.097271|0.206681|0.170718|0.173389|0.210971|0.500000| |1.836068|1.888955|2.135638|2.034586|2.437315|0.046901|1.722889|1.531493|2.594776|2.579623|1.315055|2.140279|2.476477|4.228251|2.985264|3.100269|4.096590|7.758900|6.390385|3.632166|0.098278|3.422673|3.134974|2.814283|2.724869|2.912580|3.264024|20.746152|7.055201|8.928594|17.544324|12.616444|7.582990|4.849677|7.206693|4.245491|5.709340|4.822171|0.054434|0.046487|0.051021|0.035222|0.036139|0.035432|0.065495|0.054190|0.060872|0.084706|0.071610|0.068382|0.090993|0.174920|0.214449|0.213026|0.173918|0.302553|0.500000| |1.536932|1.541666|1.683233|1.595911|1.965405|0.038046|1.416273|1.287680|2.217225|2.170208|1.124847|1.639584|1.907705|3.354375|2.170340|2.185867|2.614770|4.785964|3.976230|2.548499|0.069771|2.604583|2.549741|2.473868|2.450482|2.501350|2.575644|18.657746|3.686065|4.542205|7.015562|12.246267|17.386577|8.886803|12.492596|5.886251|7.078739|3.511780|0.045457|0.039588|0.043006|0.030371|0.031078|0.030292|0.049065|0.042307|0.046166|0.068630|0.065454|0.064525|0.069939|0.102985|0.101206|0.114240|0.116613|0.202241|0.184225|0.500000| |1.536920|1.564861|1.722790|1.655974|2.033726|0.039559|1.449150|1.314229|2.246750|2.230032|1.153173|1.725939|1.934107|3.332092|2.235290|2.325282|2.853921|5.463778|4.180421|2.573687|0.069686|2.527944|2.388999|2.260213|2.248907|2.365780|2.510871|17.847361|3.888114|4.811796|7.273896|12.489115|17.553414|8.909929|10.166338|5.063014|5.743027|3.774009|0.045384|0.039586|0.042589|0.030953|0.031859|0.031190|0.051593|0.044438|0.049261|0.064362|0.058962|0.058573|0.070287|0.102036|0.113058|0.130986|0.114486|0.170524|0.235241|0.300601|0.500000| |1.350998|1.355063|1.458381|1.398022|1.748720|0.034145|1.262194|1.162676|2.009356|1.974134|1.032815|1.432957|1.610150|2.805341|1.806399|1.856857|2.166266|4.057979|3.129436|2.029017|0.054773|2.066722|1.996939|1.968369|2.005456|2.077065|2.108860|16.351931|2.703442|3.262819|4.183433|7.682326|8.836346|17.587188|16.906128|5.888897|5.059007|3.071708|0.039896|0.035239|0.037433|0.027827|0.028696|0.027922|0.042153|0.037224|0.040758|0.053377|0.052220|0.053906|0.058705|0.072891|0.075281|0.089884|0.085814|0.109260|0.115257|0.217206|0.210919|0.500000| |1.457508|1.466931|1.583541|1.517635|1.893550|0.036918|1.364926|1.253044|2.160244|2.125219|1.108213|1.554302|1.746662|3.002003|1.988586|2.084688|2.472292|4.727752|3.507094|2.218774|0.058635|2.250045|2.113087|2.065683|2.140596|2.284672|2.347528|18.308389|3.008633|3.815947|4.717147|9.550014|8.886838|17.497153|16.550765|7.286667|5.911646|3.459551|0.043369|0.037947|0.040021|0.029702|0.030893|0.029935|0.045567|0.040047|0.044645|0.055653|0.053778|0.057012|0.066828|0.078066|0.083391|0.111123|0.099332|0.113043|0.128058|0.174011|0.217715|0.300076|0.500000| |1.612048|1.568731|1.660931|1.544290|1.936783|0.037294|1.432370|1.319728|2.311086|2.198875|1.149074|1.530320|1.857701|3.272116|2.072814|2.081456|2.374284|4.248946|3.516385|2.354551|0.061463|2.594918|2.509031|2.619988|2.867038|2.999738|2.835169|25.127251|2.906456|3.733861|4.164829|7.684526|5.068475|5.892506|16.899366|17.598709|8.844639|3.398628|0.048763|0.042010|0.044604|0.031015|0.032208|0.030670|0.044704|0.039241|0.043229|0.063775|0.068217|0.079322|0.077736|0.078805|0.074288|0.100802|0.113087|0.111186|0.097954|0.132061|0.110783|0.132245|0.147615|0.500000| |1.640154|1.620451|1.731600|1.625955|2.031619|0.039233|1.487972|1.365381|2.372992|2.286867|1.191026|1.627158|1.925842|3.323162|2.191443|2.268858|2.653247|4.906315|3.821564|2.459768|0.063323|2.620711|2.438254|2.453607|2.662192|2.907674|2.881045|24.451135|3.171701|4.253180|4.695459|9.536760|5.911885|7.285218|16.545840|17.503592|8.884735|3.731865|0.049658|0.042657|0.044890|0.031933|0.033411|0.031898|0.047459|0.041525|0.046556|0.062117|0.062794|0.071590|0.082139|0.082266|0.082505|0.123383|0.122682|0.114217|0.112695|0.134715|0.132352|0.147586|0.217291|0.300190|0.500000| |1.979349|1.939064|2.102897|1.925317|2.359521|0.044886|1.736323|1.564925|2.713876|2.583606|1.328763|1.909500|2.435067|4.247062|2.835461|2.838469|3.405889|5.968357|5.309831|3.394763|0.085857|3.824397|3.521487|3.536920|3.870567|4.296255|4.261582|33.107297|4.591513|6.988223|7.132138|12.435324|5.739594|5.062372|10.172239|8.942225|17.610922|4.460574|0.060710|0.050503|0.054727|0.035711|0.037086|0.035317|0.056618|0.048082|0.053942|0.086575|0.087276|0.099817|0.116380|0.120848|0.109351|0.175935|0.242271|0.177378|0.143856|0.143393|0.127861|0.110724|0.132467|0.211810|0.218259|0.500000| 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