Version2.1 2020-12-27T22:56:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1c2ccc(cc2OC(=O)[C@@H]1CCC(=O)NCCC3=c4ccccc4=[NH+]C3)OCC(=C)C C63384688 RHF 6-31G(d) (6D,7F) C[C@H]1c2ccc(cc2OC(=O)[C@@H]1CCC(=O)NCCC3=c4ccccc4=[NH+]C3)OCC(=C)C C01[X(C27H31N2O4)] 186 C1 557 CC(=C)COc1ccc2c(c1)OC(=O)[C@@H]([C@H]2C)CCC(=O)NCCC1=c2ccccc2=[NH+]C1 CC(=C)COc1ccc2c(c1)OC(=O)[C@@H]([C@H]2C)CCC(=O)NCCC1=c2ccccc2=[NH+]C1 C[C@@H]1[C@@H](CCC(=O)NCCC2=C3C=CC=CC3=[NH+]C2)C(=O)Oc4cc(OCC(C)=C)ccc14 InChIKey=FWIGFOXNABHSOM-PGRDOPGGSA-O InChI=1S/C27H30N2O4/c1-17(2)16-32-20-8-9-21-18(3)22(27(31)33-25(21)14-20)10-11-26(30)28-13-12-19-15-29-24-7-5-4-6-23(19)24/h4-9,14,18,22H,1,10-13,15-16H2,2-3H3,(H,28,30)/p+1/t18-,22+/m0/s1 InChI=1/C27H30N2O4/c1-17(2)16-32-20-8-9-21-18(3)22(27(31)33-25(21)14-20)10-11-26(30)28-13-12-19-15-29-24-7-5-4-6-23(19)24/h4-9,14,18,22H,1,10-13,15-16H2,2-3H3,(H,28,30)/p+1/t18-,22+/m0/s1/fC27H31N2O4/h28-29H/q+1 C[C@H]1c2ccc(cc2OC(=O)[C@@H]1CCC(=O)NCCC3=c4ccccc4=[NH+]C3)OCC(=C)C C01[X(C27H31N2O4)] 186 C01 557 CC(=C)COc1ccc2c(c1)OC(=O)[C@@H]([C@H]2C)CCC(=O)NCCC1=c2ccccc2=[NH+]C1 CC(=C)CO[C]1[CH][CH][C]2[C]([CH]1)OC(=O)[C@@H]([C@H]2C)CCC(=O)NCCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 C[C@H]1[C]2[CH][CH][C]([CH][C]2OC(=O)[C@@H]1CCC(=O)NCCC3=C4C=CC=C[C]4NC3)OCC(C)=C InChIKey=WSUCCBHRTJMOFR-PGRDOPGGSA-N InChI=1S/C27H31N2O4/c1-17(2)16-32-20-8-9-21-18(3)22(27(31)33-25(21)14-20)10-11-26(30)28-13-12-19-15-29-24-7-5-4-6-23(19)24/h4-9,14,18,22,29H,1,10-13,15-16H2,2-3H3,(H,28,30)/t18-,22+/m0/s1 InChI=1/C27H31N2O4/c1-17(2)16-32-20-8-9-21-18(3)22(27(31)33-25(21)14-20)10-11-26(30)28-13-12-19-15-29-24-7-5-4-6-23(19)24/h4-9,14,18,22,29H,1,10-13,15-16H2,2-3H3,(H,28,30)/t18-,22+/m0/s1/f/h28H 3094.4542759120 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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| 6.5427 7.7207 17.6169 23.9150 28.2085 36.8667 47.9231 62.5501 76.0483 81.2025 87.2390 102.8598 109.5049 118.7086 131.4893 141.8612 179.6385 182.5958 197.4108 201.7824 214.6104 222.1864 235.1782 242.9764 259.4124 271.4118 279.3254 283.3649 312.2012 317.8061 360.8533 397.1113 425.5183 441.9724 453.9081 465.4029 472.5392 476.8976 489.4543 506.5583 521.4480 529.5167 539.5099 550.1205 560.4089 580.1936 584.6926 593.9439 612.8659 629.8912 641.3380 678.4985 710.9950 718.3554 762.2108 775.5281 778.0633 790.0057 806.8921 811.0602 818.9137 832.8234 854.5744 870.3677 886.6883 895.0304 920.4489 932.4633 950.1389 953.5953 957.0855 980.6867 984.0173 1004.7139 1027.5593 1050.2465 1056.5636 1062.9328 1072.6527 1074.8983 1076.0698 1085.7311 1094.1596 1097.0425 1114.8894 1118.2014 1119.3782 1121.8797 1131.0820 1154.7217 1156.9907 1162.5443 1185.9262 1203.9381 1204.8933 1211.0632 1221.9753 1231.1281 1246.0207 1268.0941 1273.3312 1293.9870 1298.5154 1307.0640 1317.2258 1331.9118 1340.9217 1351.1485 1368.8171 1382.0800 1384.0629 1393.7090 1410.3109 1416.6729 1417.6444 1435.4709 1442.4132 1451.2993 1456.6820 1467.8745 1483.1303 1502.2703 1519.2625 1522.9910 1536.9252 1555.8748 1559.2076 1563.1597 1568.2287 1577.3601 1579.6767 1584.6238 1589.2500 1596.7439 1609.7319 1616.3052 1621.5861 1626.8453 1637.8105 1639.8017 1642.8348 1644.0386 1644.5148 1655.8508 1661.9429 1691.1019 1703.6350 1739.8793 1769.0758 1777.8672 1829.3329 1849.3556 1897.4898 1915.8789 2035.5263 3183.8667 3193.9000 3205.0304 3215.7793 3219.0140 3220.0946 3234.3613 3236.8303 3253.0114 3255.2432 3258.4977 3259.6837 3269.8308 3279.5679 3285.0090 3295.9480 3297.1017 3302.4858 3310.5658 3317.6284 3348.9044 3359.2890 3389.5970 3400.6814 3409.3151 3414.4581 3415.6493 3418.4315 3439.4736 3873.7218 3890.9289 4.9566 4.6443 4.8586 4.5448 4.4176 3.3793 4.9054 5.5822 4.6308 4.7514 6.1189 4.1008 2.8456 4.3774 3.8786 2.4545 1.9320 1.6340 3.1424 3.6331 3.0764 3.7273 3.5766 3.1535 2.5175 1.5758 4.8759 3.4102 3.0512 3.3191 4.6062 3.2010 3.6156 3.2495 1.4408 2.7511 3.1457 2.7731 3.0580 4.7274 3.7207 3.3829 2.1557 3.3030 1.7216 5.3681 3.9146 2.1673 4.3163 3.0078 4.8902 2.9363 3.7815 3.1841 3.6482 4.9050 1.0190 5.0029 2.4113 4.6999 3.2730 3.8878 1.3936 3.1629 2.1103 4.0075 1.4642 2.6816 1.5019 3.2005 5.3713 1.5712 2.5814 2.5585 2.5241 2.0115 2.5582 3.0390 1.3614 1.3272 2.7395 2.1251 2.6281 2.4388 1.5228 1.3346 1.3093 2.3661 3.3406 2.2617 1.3905 2.5193 2.2994 2.7016 1.7039 2.2705 2.4006 2.4101 2.3008 1.4498 2.6085 1.4730 1.1364 1.2100 2.1116 1.5836 2.2378 1.7483 2.1467 1.2762 2.1305 2.4525 1.0686 1.4825 1.7343 1.2431 1.2620 4.3286 1.5315 1.2768 1.4235 1.8220 1.6061 1.4777 2.5908 1.2859 1.4836 1.2036 1.2370 1.6486 1.8523 1.6229 1.2320 1.6922 2.9743 1.1096 1.5554 1.0444 1.0738 1.0613 1.0546 1.1267 1.1454 1.5925 1.1538 2.6444 2.0397 5.3493 4.4141 7.3054 6.6039 6.0671 5.2397 8.3342 12.1433 1.0530 1.0442 1.0369 1.0704 1.0859 1.1067 1.0666 1.1016 1.0643 1.0645 1.0860 1.0627 1.1028 1.0969 1.1026 1.0991 1.0998 1.1045 1.1006 1.1050 1.0654 1.0913 1.0905 1.0901 1.0980 1.0938 1.0932 1.0997 1.1141 1.0818 1.0803 0.0001 0.0002 0.0009 0.0015 0.0021 0.0027 0.0066 0.0129 0.0158 0.0185 0.0274 0.0256 0.0201 0.0363 0.0395 0.0291 0.0367 0.0321 0.0722 0.0872 0.0835 0.1084 0.1165 0.1097 0.0998 0.0684 0.2241 0.1613 0.1752 0.1975 0.3534 0.2974 0.3857 0.3740 0.1749 0.3511 0.4139 0.3716 0.4316 0.7147 0.5961 0.5589 0.3697 0.5890 0.3186 1.0647 0.7885 0.4505 0.9552 0.7031 1.1851 0.7964 1.1263 0.9681 1.2488 1.7381 0.3635 1.8396 0.9250 1.8216 1.2932 1.5888 0.5996 1.4117 0.9775 1.8915 0.7309 1.3738 0.7989 1.7147 2.8989 0.8903 1.4727 1.5217 1.5702 1.3072 1.6826 2.0230 0.9229 0.9035 1.8690 1.4759 1.8538 1.7293 1.1152 0.9832 0.9666 1.7546 2.5180 1.7768 1.0967 2.0061 1.9054 2.3071 1.4575 1.9620 2.1120 2.1523 2.1047 1.3736 2.4918 1.4532 1.1289 1.2180 2.1586 1.6552 2.3707 1.8805 2.3698 1.4363 2.4046 2.8068 1.2523 1.7530 2.0535 1.5092 1.5470 5.3717 1.9146 1.6209 1.8448 2.4227 2.1842 2.0195 3.6057 1.8341 2.1251 1.7328 1.7924 2.4168 2.7233 2.4010 1.8334 2.5420 4.5409 1.7080 2.4097 1.6285 1.6971 1.6814 1.6770 1.7942 1.8252 2.5726 1.8776 4.4557 3.4880 9.5409 8.1392 13.6049 13.0207 12.2257 11.1152 18.0239 29.6443 6.2889 6.2756 6.2753 6.5218 6.6294 6.7609 6.5742 6.8003 6.6358 6.6460 6.7939 6.6526 6.9468 6.9511 7.0104 7.0349 7.0443 7.0973 7.1072 7.1660 7.0398 7.2561 7.3822 7.4276 7.5191 7.5135 7.5148 7.5715 7.7653 9.5640 9.6359 0.3685 0.6587 1.2765 0.0363 2.8451 0.4099 1.1511 7.7338 3.6828 1.6818 6.9571 3.9923 0.1909 1.0679 4.4406 3.7472 0.6117 1.2542 4.3471 10.6295 1.8881 1.6092 0.1190 1.4058 1.8897 0.0194 3.2823 3.6550 21.7347 1.3955 5.0491 0.3333 35.5855 11.3785 78.7166 9.7729 8.0621 3.8286 11.3822 14.5399 6.1175 4.2322 8.7494 2.7372 57.2932 12.1727 1.8806 38.9817 5.8989 4.5288 11.8351 7.8205 1.7951 5.7197 7.0283 1.7146 0.2802 21.1356 9.6352 8.1877 1.3315 6.1860 98.1443 6.4426 3.6865 24.8422 28.6261 6.3394 8.7305 4.7017 6.8288 41.7078 3.0136 11.5615 1.3243 1.7752 15.6009 9.0102 10.1829 43.4501 7.0468 2.8284 12.4099 5.5443 8.7445 1.6827 0.1774 7.1112 3.1059 28.8137 1.6409 8.4546 35.4640 10.1241 2.2461 2.0595 4.6197 16.0744 15.2089 87.4127 111.1604 108.9142 18.2228 2.8215 106.0358 19.7046 341.7219 71.3946 69.2678 5.3645 18.5759 242.9999 0.8464 109.1700 62.5701 22.9583 10.3449 261.0493 2.9123 40.1364 33.0421 25.3851 85.3468 24.6025 72.5160 25.6695 143.6159 1.7915 3.8379 23.1244 9.2971 45.8154 2.3369 21.6824 57.6015 16.1560 92.1135 8.8476 1.7627 13.2127 5.8555 10.2162 1.8287 103.9767 78.4698 149.2555 318.9028 2.0815 119.8692 57.6752 290.9221 513.8831 8.7289 226.5895 478.0794 6.7435 63.6810 29.1513 4.6890 14.3630 26.9594 13.5960 54.1689 4.7229 22.0790 12.3291 10.0171 45.2001 9.3778 29.5050 23.4917 22.9649 3.2487 14.2277 17.4289 13.9414 13.2739 2.1285 0.0151 0.6622 1.1351 8.8134 1.5375 11.9728 182.8826 70.1968 4.2543 7.2762 3.4066 3.4920 0.4653 4.1014 0.7906 0.2931 1.1773 0.4571 0.8010 2.1229 0.5670 1.1697 1.1028 0.5750 0.6928 0.4971 1.0473 1.2006 1.7819 0.9197 0.8344 2.1648 2.3946 1.3006 1.0239 2.1519 0.9133 0.7529 0.8310 1.8671 3.2714 0.3158 2.2326 3.6086 1.9674 4.6699 2.3419 2.1570 1.8685 2.8830 1.3992 3.7865 1.6540 7.4608 0.5001 4.3521 2.4015 1.2591 2.0590 2.5094 1.1077 4.7661 2.9362 10.2122 10.4146 6.0750 6.3858 2.1376 0.7931 3.8343 5.6062 2.0983 11.5707 0.5596 1.2639 4.3204 1.3655 15.1473 4.8155 1.5913 2.7940 14.2443 4.9015 4.9635 13.2005 13.3676 2.2242 0.9817 5.8176 4.2621 26.2679 13.4560 7.8795 0.5656 4.3470 9.5329 5.1609 1.8185 3.2765 3.6166 3.2709 4.2571 1.3344 4.1346 7.6986 4.6574 10.5459 12.0622 0.9909 3.0522 14.5847 5.8395 5.0193 18.4348 2.5236 2.5336 1.0291 14.0564 3.1163 10.5599 10.9851 28.3076 95.5984 2.4372 3.9497 25.2665 9.2292 3.8892 11.7818 7.5231 7.9200 4.0512 122.7849 26.0931 33.4202 8.0943 0.8335 22.7112 62.5133 7.5433 25.1003 34.5178 5.4572 12.6262 108.6580 18.6408 12.1101 7.2622 16.3241 7.9905 8.1332 55.5333 13.6558 0.6288 2.8112 70.6620 11.3155 12.9355 48.5095 75.6342 26.4705 2.5688 17.1729 11.6989 188.8388 104.1685 89.5777 47.1295 19.9431 52.9564 101.0268 63.9646 113.8780 42.2146 130.9564 108.7587 58.8214 68.8551 76.9804 2.8198 54.7184 126.3752 54.4651 139.1664 61.8679 64.3639 77.9846 112.3626 85.8498 70.9028 215.8947 56.1980 84.8205 62.8414 0.7480 0.7490 0.7495 0.7463 0.7480 0.7481 0.6838 0.7436 0.7498 0.7357 0.5236 0.7377 0.7436 0.7481 0.7500 0.7308 0.4923 0.5396 0.6903 0.3163 0.7477 0.4984 0.7298 0.1551 0.3216 0.4693 0.5754 0.7019 0.7203 0.7015 0.5468 0.5658 0.4594 0.6945 0.5432 0.7493 0.1346 0.7448 0.4767 0.6285 0.3216 0.5292 0.4033 0.1301 0.3809 0.3970 0.4801 0.2799 0.2806 0.5304 0.0457 0.7063 0.5605 0.7348 0.4091 0.0908 0.7430 0.2603 0.0364 0.1628 0.2863 0.7490 0.7492 0.3989 0.2998 0.3169 0.5034 0.2061 0.7488 0.1598 0.7401 0.6107 0.3556 0.1911 0.7274 0.6283 0.5163 0.1997 0.3959 0.6094 0.6935 0.3520 0.3700 0.2983 0.3130 0.7494 0.6894 0.5169 0.5426 0.4749 0.7500 0.2841 0.6282 0.3573 0.7421 0.2506 0.3838 0.6663 0.5104 0.1719 0.1235 0.7366 0.2287 0.4420 0.2023 0.7286 0.3037 0.4760 0.5904 0.4006 0.7458 0.3427 0.7451 0.2649 0.2816 0.6722 0.6371 0.2094 0.6412 0.5811 0.6922 0.4785 0.2572 0.4494 0.1744 0.4441 0.3928 0.7373 0.6536 0.2578 0.2943 0.5136 0.5801 0.6126 0.5614 0.7370 0.2512 0.7495 0.7450 0.7472 0.7275 0.2069 0.7201 0.2081 0.7489 0.7014 0.2145 0.6801 0.2869 0.6284 0.4994 0.4215 0.1936 0.3501 0.2943 0.2040 0.0260 0.0254 0.1418 0.4376 0.6941 0.0992 0.7449 0.4834 0.0760 0.3366 0.1004 0.6178 0.2676 0.7143 0.6392 0.5696 0.2401 0.6252 0.7146 0.1916 0.3591 0.6295 0.7497 0.2989 0.1858 0.3105 0.1309 0.7404 0.3174 0.2248 0.8558 0.8565 0.8568 0.8547 0.8559 0.8559 0.8122 0.8530 0.8570 0.8477 0.6873 0.8491 0.8529 0.8559 0.8571 0.8445 0.6598 0.7010 0.8168 0.4806 0.8556 0.6653 0.8438 0.2685 0.4867 0.6388 0.7305 0.8249 0.8374 0.8245 0.7070 0.7227 0.6295 0.8197 0.7040 0.8567 0.2372 0.8537 0.6457 0.7719 0.4867 0.6921 0.5748 0.2302 0.5517 0.5683 0.6488 0.4374 0.4382 0.6932 0.0874 0.8279 0.7183 0.8471 0.5806 0.1665 0.8525 0.4131 0.0702 0.2799 0.4452 0.8565 0.8566 0.5703 0.4613 0.4813 0.6697 0.3417 0.8563 0.2756 0.8506 0.7583 0.5246 0.3208 0.8422 0.7717 0.6810 0.3329 0.5672 0.7573 0.8190 0.5207 0.5402 0.4595 0.4767 0.8567 0.8162 0.6815 0.7035 0.6440 0.8571 0.4425 0.7716 0.5265 0.8519 0.4008 0.5547 0.7997 0.6758 0.2933 0.2198 0.8483 0.3723 0.6131 0.3365 0.8430 0.4659 0.6450 0.7425 0.5720 0.8544 0.5104 0.8539 0.4189 0.4394 0.8039 0.7783 0.3463 0.7813 0.7351 0.8181 0.6473 0.4092 0.6201 0.2970 0.6151 0.5641 0.8488 0.7905 0.4099 0.4547 0.6787 0.7342 0.7598 0.7191 0.8486 0.4016 0.8568 0.8538 0.8553 0.8422 0.3428 0.8373 0.3445 0.8564 0.8245 0.3532 0.8096 0.4458 0.7718 0.6661 0.5930 0.3245 0.5186 0.4547 0.3389 0.0508 0.0495 0.2483 0.6088 0.8194 0.1804 0.8538 0.6517 0.1413 0.5036 0.1825 0.7638 0.4222 0.8333 0.7799 0.7258 0.3872 0.7694 0.8336 0.3216 0.5284 0.7726 0.8570 0.4602 0.3134 0.4739 0.2314 0.8508 0.4819 0.3671 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 6 6 1 6 6 6 6 6 6 8 6 8 6 1 6 6 6 8 7 6 6 6 6 6 6 6 6 6 7 1 6 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 1.00783 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 15.99491 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 10565.0792 43640.4590 49824.6824 0.99995 -0.00947 0.00389 0.00942 0.99989 0.01122 -0.00400 -0.01118 0.99993 1 0.00820 0.00198 0.00174 0.17082 0.04135 0.03622 9.41 11.11 25.35 34.41 40.59 53.04 68.95 90.00 109.42 116.83 125.52 147.99 157.55 170.80 189.18 204.11 258.46 262.71 284.03 290.32 308.78 319.68 338.37 349.59 373.24 390.50 401.89 407.70 449.19 457.25 519.19 571.35 612.23 635.90 653.07 669.61 679.88 686.15 704.22 728.82 750.25 761.86 776.23 791.50 806.30 834.77 841.24 854.55 881.78 906.27 922.74 976.21 1022.96 1033.55 1096.65 1115.81 1119.46 1136.64 1160.94 1166.93 1178.23 1198.25 1229.54 1252.26 1275.75 1287.75 1324.32 1341.61 1367.04 1372.01 1377.03 1410.99 1415.78 1445.56 1478.43 1511.07 1520.16 1529.32 1543.31 1546.54 1548.22 1562.12 1574.25 1578.40 1604.08 1608.84 1610.54 1614.13 1627.37 1661.39 1664.65 1672.64 1706.28 1732.20 1733.57 1742.45 1758.15 1771.32 1792.75 1824.50 1832.04 1861.76 1868.27 1880.57 1895.19 1916.32 1929.29 1944.00 1969.42 1988.50 1991.36 2005.24 2029.12 2038.28 2039.67 2065.32 2075.31 2088.10 2095.84 2111.94 2133.89 2161.43 2185.88 2191.24 2211.29 2238.56 2243.35 2249.04 2256.33 2269.47 2272.80 2279.92 2286.58 2297.36 2316.05 2325.50 2333.10 2340.67 2356.44 2359.31 2363.67 2365.40 2366.09 2382.40 2391.17 2433.12 2451.15 2503.30 2545.31 2557.95 2632.00 2660.81 2730.06 2756.52 2928.67 4580.87 4595.31 4611.32 4626.79 4631.44 4633.00 4653.52 4657.08 4680.36 4683.57 4688.25 4689.96 4704.56 4718.57 4726.40 4742.13 4743.79 4751.54 4763.17 4773.33 4818.33 4833.27 4876.87 4892.82 4905.24 4912.64 4914.36 4918.36 4948.64 5573.42 5598.18 0.577475 0.607125 0.608070 0.510187 -1448.083141 -1448.053490 -1448.052546 -1448.150429 3.283012D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE C[C@H]1c2ccc(cc2OC(=O)[C@@H]1CCC(=O)NCCC3=c4ccccc4=[NH+]C3)OCC(=C)C C63384688 RHF 6-31G(d) (6D,10F) C1 447.228383 |X|Y|Z| 149.501540 69.124232 37.344068 72.805782 25 6 7 8 22 2 1 |36.858105| |12.395938|36.858105| |8.910172|17.546791|0.500000| |7.553881|12.604428|0.248545|36.858105| |5.631444|7.442217|0.195415|13.780618|36.858105| |4.149425|4.966589|0.129875|7.855390|13.729894|36.858105| |3.759735|4.415970|0.109937|6.793560|7.951404|13.714356|36.858105| |4.195276|5.033562|0.117172|7.858588|6.910830|7.924625|13.692866|36.858105| |5.729581|7.631983|0.158583|13.723845|8.069560|6.926200|7.984624|13.862057|36.858105| |5.483583|6.734717|0.138796|7.922365|5.240367|4.620843|5.271104|8.166078|13.870425|73.516695| |6.056137|7.560137|0.154127|6.716765|4.527235|3.803138|4.007998|5.328480|7.998000|25.290305|36.858105| |4.817838|5.328226|0.119016|4.749697|3.538168|3.101062|3.301220|4.236280|5.532755|15.569418|16.094908|73.516695| |7.498950|12.379356|0.247313|7.684441|5.090648|3.932932|3.811199|4.612820|6.824744|13.858362|12.549555|14.201742|36.858105| |7.204199|8.824918|0.205884|5.587943|4.110479|3.275380|3.162396|3.707854|5.040164|10.383901|9.140857|13.542193|17.583463|0.500000| |4.878592|7.417822|0.198364|6.085952|4.612894|3.728380|3.611772|4.211147|5.592745|10.495789|7.616410|10.559308|12.339103|0.246560|36.858105| |3.761037|4.846375|0.129436|4.192626|3.392277|2.927205|2.934900|3.416005|4.197535|8.517207|6.272242|10.590190|7.438093|0.195204|12.433159|36.858105| |2.991330|3.742289|0.104902|3.442238|2.978752|2.657163|2.655153|2.973709|3.429887|6.552300|4.304542|7.344926|4.875534|0.128210|7.537161|12.599511|36.858105| |2.865218|3.595175|0.105612|3.320841|2.982711|2.653375|2.583782|2.798082|3.182917|5.791021|3.679700|6.106277|4.349869|0.114330|6.601680|7.942747|15.750694|73.516695| |2.552803|3.059593|0.084010|2.904040|2.553229|2.350437|2.403617|2.695683|2.999833|5.832117|3.714860|6.666857|3.860247|0.103057|5.176604|7.826880|14.098111|15.231298|53.358707| |2.177230|2.560953|0.071473|2.480627|2.258030|2.120195|2.159555|2.356584|2.541120|4.787357|2.931650|5.212610|3.048792|0.081584|3.905932|5.032612|7.852079|12.516536|17.987506|36.858105| |2.023789|2.333926|0.066349|2.212756|2.038837|1.900326|1.901841|2.043126|2.212082|4.127663|2.551059|4.549801|2.722865|0.075033|3.384876|4.226108|6.084976|11.092220|10.365224|12.217695|36.858105| |1.893874|2.182097|0.063058|2.092388|1.974290|1.852719|1.832742|1.927884|2.062104|3.750133|2.272423|3.972830|2.457643|0.067111|3.031827|3.505373|4.807794|9.868034|7.124531|7.495488|12.732001|36.858105| |1.672534|1.897588|0.054657|1.840374|1.758929|1.672577|1.658769|1.728091|1.821047|3.293667|1.966778|3.449845|2.096686|0.057268|2.505916|2.815907|3.608530|7.133315|5.365603|5.351794|7.395363|14.031505|36.858105| |1.519812|1.700512|0.048453|1.656827|1.582112|1.517084|1.518432|1.585644|1.657588|3.020714|1.794722|3.186825|1.876880|0.051481|2.189978|2.468665|3.043623|5.718413|4.665933|4.537487|5.809389|7.423623|13.201546|36.858105| |1.386258|1.538371|0.043887|1.508070|1.454818|1.405000|1.403873|1.452790|1.506087|2.724360|1.603694|2.839293|1.672731|0.045837|1.922008|2.117561|2.533828|4.771141|3.783785|3.484030|4.142542|5.133271|7.953335|14.202660|36.858105| |1.362309|1.512813|0.043503|1.487752|1.451141|1.403965|1.391497|1.424676|1.472719|2.632767|1.541485|2.702090|1.622433|0.044310|1.862528|2.007152|2.384088|4.594005|3.444808|3.086078|3.587832|4.645467|6.879748|7.865506|13.168220|36.858105| |1.455229|1.629102|0.047287|1.599895|1.568171|1.510404|1.483992|1.511701|1.568554|2.781184|1.630022|2.830065|1.738612|0.047321|2.018662|2.151506|2.584935|5.134745|3.642048|3.248565|3.797578|5.284371|7.650636|6.611532|7.710836|14.065899|36.858105| |1.625359|1.842845|0.053687|1.796877|1.745814|1.665016|1.633141|1.675835|1.756676|3.124780|1.848551|3.201219|1.991729|0.054152|2.365896|2.557189|3.189158|6.519827|4.482534|4.137572|5.100011|8.411101|13.198655|7.645269|6.815326|8.072846|13.436807|36.858105| |1.779923|2.043069|0.060351|1.982792|1.934091|1.827127|1.770607|1.808715|1.910981|3.365925|1.997609|3.414967|2.196361|0.059458|2.655612|2.818949|3.560749|7.708004|4.756803|4.232516|5.085807|8.272835|8.451352|5.295848|4.657761|5.259820|7.718940|14.516685|53.358707| |1.756177|2.011094|0.059916|1.959258|1.936960|1.832974|1.759288|1.776576|1.870328|3.256103|1.919441|3.256201|2.123067|0.057327|2.540749|2.621651|3.211427|6.954234|4.186689|3.565626|4.077701|5.825530|5.922418|4.235988|3.951468|4.643350|6.815352|9.282398|26.017311|0.500000| |2.013378|2.350383|0.069476|2.249224|2.151591|2.002016|1.943677|2.016122|2.166435|3.855291|2.327548|3.976344|2.593438|0.070245|3.254259|3.566580|4.836734|11.242259|6.315766|5.712423|7.256002|12.711499|8.208614|5.077983|4.101298|4.150188|5.191588|8.359761|17.894517|0.243921|36.858105| |2.996166|3.371220|0.086092|4.597988|5.208470|7.869260|14.194780|8.241294|5.328695|7.294177|3.242476|4.979301|3.041692|0.072508|2.950200|2.514470|2.336567|4.051468|2.953958|1.990356|1.755768|1.702753|1.561632|1.442972|1.344409|1.334265|1.415076|1.541296|2.252269|0.045731|1.791227|73.516695| |2.639580|2.907787|0.076767|3.768790|4.502646|6.693183|8.000948|5.264755|3.999111|5.702276|2.674795|4.178093|2.594307|0.063210|2.545107|2.192229|2.075995|3.664685|2.630604|1.804201|1.616039|1.589514|1.472259|1.361997|1.280133|1.281064|1.361233|1.469590|2.147924|0.044002|1.683666|24.154129|36.858105| |2.217338|2.396271|0.063391|2.957592|3.335260|4.394634|5.199671|4.062739|3.192260|4.832925|2.306080|3.699725|2.205270|0.054683|2.177683|1.934298|1.853837|3.259574|2.395100|1.663173|1.492837|1.470255|1.376481|1.286574|1.216944|1.216542|1.283128|1.372564|1.984309|0.040584|1.540755|14.143309|12.640990|36.858105| |2.117299|2.279569|0.059606|2.777787|2.993429|3.769768|4.678842|3.995149|3.107156|4.859520|2.303346|3.747670|2.150466|0.053491|2.122450|1.918484|1.837509|3.191899|2.406586|1.670535|1.488845|1.455178|1.364791|1.284698|1.213930|1.205671|1.263122|1.350026|1.936470|0.039344|1.506941|12.387824|7.659052|14.448359|36.858105| |1.971838|2.104793|0.056677|2.518280|2.864620|3.615031|3.891711|3.145472|2.621712|4.037666|1.982805|3.210097|1.931684|0.048575|1.917135|1.716016|1.661802|2.953403|2.150085|1.510063|1.373250|1.365729|1.289218|1.207540|1.150947|1.158134|1.222038|1.296402|1.871804|0.038535|1.436597|9.033779|7.549914|12.628406|7.655978|36.858105| |17.576367|8.787419|0.213361|6.893389|5.974651|4.384238|3.797254|3.997900|5.096604|8.086449|4.649918|6.814740|5.470490|0.144189|4.046370|3.180896|2.643035|4.594696|3.105126|1.987490|1.860266|1.766460|1.575049|1.433317|1.317242|1.303036|1.394050|1.545797|2.305480|0.046804|1.890515|5.404321|2.741137|2.281343|2.145329|2.048639|0.500000| |17.544606|8.757945|0.214005|5.496856|4.401611|3.400823|3.114592|3.434756|4.463510|8.029322|5.324538|8.110147|6.826295|0.215086|4.627937|3.739335|2.969746|5.068557|3.445407|2.158250|2.040672|1.902854|1.677496|1.524609|1.388810|1.362904|1.455002|1.626848|2.424139|0.048739|2.019628|4.564133|2.301051|1.971081|1.891872|1.776284|0.301115|0.500000| |17.545759|8.724191|0.173241|6.808170|5.017470|3.966954|3.804199|4.431695|6.035885|11.094490|6.667783|9.642999|6.777272|0.180494|4.422709|3.582579|2.837665|4.731009|3.377323|2.111445|1.945303|1.805376|1.602607|1.469851|1.341748|1.311598|1.390938|1.547045|2.282625|0.045745|1.890840|5.446907|2.651801|2.251695|2.180978|1.982073|0.302410|0.301060|0.500000| |5.485250|6.864091|0.208959|8.964313|17.698833|8.962363|5.661326|4.970206|5.701452|7.492895|3.902054|5.594954|4.618000|0.108498|4.268527|3.178394|2.838167|5.175819|3.289883|2.161786|1.989706|1.949021|1.740150|1.558343|1.438111|1.444246|1.569357|1.744279|2.649863|0.054651|2.152523|7.464176|3.903208|2.982560|2.655589|2.663453|0.172076|0.123845|0.128212|0.500000| |3.543331|4.064506|0.111220|5.630840|8.949814|17.776089|8.855020|5.627827|4.984546|6.520049|3.144903|4.702586|3.289804|0.078571|3.187114|2.573348|2.392865|4.314601|2.906479|1.961597|1.778744|1.756739|1.601109|1.454189|1.356943|1.365660|1.471971|1.610057|2.405137|0.049661|1.908929|12.450425|7.382349|4.680758|3.793060|4.028894|0.106463|0.083279|0.093356|0.217811|0.500000| |3.586069|4.118030|0.097366|5.617393|4.975076|5.639584|8.894264|17.760789|8.943224|13.308431|4.934977|7.421129|4.035751|0.093072|3.747038|3.221420|2.835074|4.670151|3.603791|2.324702|1.998598|1.872618|1.688671|1.564956|1.434976|1.398917|1.472774|1.625847|2.362447|0.047102|1.928144|13.416014|4.853853|4.056810|4.257252|3.091330|0.094098|0.084248|0.107832|0.107874|0.123684|0.500000| |4.698204|6.988197|0.222589|5.509655|4.521430|3.591570|3.329352|3.673091|4.669550|8.192636|5.554171|8.131944|8.870492|0.210287|17.594815|8.893099|6.950953|12.755888|6.388176|3.743469|3.402584|3.145238|2.585084|2.222193|1.956077|1.917993|2.106843|2.484751|3.884178|0.076693|3.520043|4.881484|2.435116|2.080438|2.001707|1.860528|0.111927|0.127840|0.112786|0.123456|0.087554|0.090069|0.500000| |4.407262|6.677460|0.175802|6.673137|5.158233|4.282653|4.227357|4.972540|6.464097|11.236645|6.950720|9.464534|8.766001|0.173670|17.554931|8.829027|6.904109|11.136700|6.875017|3.943863|3.292147|3.007178|2.510794|2.194916|1.935271|1.883173|2.044343|2.387555|3.645812|0.071472|3.241144|6.042936|2.877047|2.431304|2.366609|2.110872|0.105782|0.111158|0.113583|0.126840|0.099771|0.120892|0.304582|0.500000| |3.596625|4.457702|0.113265|4.033432|3.229173|2.857521|2.962855|3.559032|4.326169|9.454213|7.069228|13.180126|6.795836|0.176157|8.766203|17.602800|8.888396|10.448348|10.266233|4.819322|3.894468|3.188774|2.626277|2.362545|2.034898|1.910208|2.017275|2.362730|3.462680|0.065641|3.133323|4.557025|2.203238|1.962396|1.974023|1.725622|0.084349|0.097868|0.099292|0.082218|0.069348|0.096145|0.173492|0.207836|0.500000| |3.740967|4.552226|0.123863|3.740578|3.069205|2.634466|2.607527|2.986458|3.647856|7.394991|5.557441|9.958768|6.802342|0.210889|8.829552|17.518084|9.068064|11.935964|8.828422|4.484441|4.095374|3.375632|2.725763|2.405052|2.066329|1.955046|2.088506|2.472117|3.693416|0.070174|3.413346|4.006110|1.992412|1.769299|1.751664|1.585983|0.087345|0.108204|0.098332|0.081731|0.065158|0.078406|0.213987|0.173340|0.304805|0.500000| |2.545533|3.001256|0.080430|2.861613|2.483814|2.301622|2.393543|2.733578|3.036510|6.105061|3.913015|7.320967|3.846658|0.103295|4.861512|7.425058|9.351012|10.890509|26.078007|9.015515|5.921967|4.244570|3.397898|3.090134|2.550891|2.306908|2.395435|2.863106|4.050139|0.073834|3.753098|3.858713|1.916087|1.755083|1.780807|1.566959|0.062787|0.069979|0.069993|0.064624|0.057768|0.075891|0.117471|0.131499|0.236621|0.174093|0.500000| |2.168599|2.582041|0.072623|2.555187|2.363324|2.239964|2.276394|2.451812|2.608266|4.793442|2.864979|4.965906|3.001896|0.078596|3.899468|4.664273|7.141891|12.855053|12.545219|17.600380|8.713590|7.497122|5.505674|4.473319|3.524811|3.221512|3.476862|4.482517|6.408323|0.110285|6.322408|3.742585|1.915500|1.762084|1.762529|1.600199|0.055485|0.059063|0.058116|0.062822|0.057816|0.066842|0.105191|0.114139|0.122135|0.112147|0.188296|0.500000| |2.014550|2.329598|0.064186|2.283168|2.083392|1.983242|2.047579|2.241380|2.380024|4.526223|2.734429|4.951062|2.751673|0.073807|3.376690|4.260058|5.795453|9.046574|12.654833|17.632957|8.777079|5.978327|4.864786|4.539240|3.507994|3.015190|3.059857|3.733490|4.958088|0.086512|4.518434|3.399771|1.733035|1.616674|1.639704|1.467461|0.051251|0.055334|0.054949|0.055093|0.051080|0.062413|0.088393|0.095517|0.120219|0.107015|0.233742|0.304142|0.500000| |1.859884|2.105871|0.059365|2.001333|1.847084|1.734101|1.746226|1.877032|2.017069|3.791441|2.333723|4.229813|2.442349|0.067927|2.928269|3.622413|4.769630|8.299235|8.258197|8.721434|17.604505|8.984631|6.973003|6.474521|4.457076|3.641993|3.659317|4.652374|5.892285|0.098447|5.456946|2.890742|1.500578|1.398383|1.402021|1.290173|0.047614|0.052252|0.050089|0.050019|0.045226|0.051460|0.080825|0.079014|0.096131|0.099535|0.146496|0.179308|0.230038|0.500000| |2.171306|2.504005|0.071694|2.316612|2.114162|1.939972|1.924360|2.075174|2.286043|4.288861|2.710314|4.843385|2.960568|0.083202|3.701594|4.757819|6.839269|12.545798|10.397958|8.801012|17.617392|9.065479|5.766489|4.627569|3.523268|3.157875|3.387478|4.441855|6.373481|0.107908|6.826658|3.125088|1.615254|1.481641|1.471537|1.362515|0.055046|0.061554|0.057563|0.057659|0.050262|0.055931|0.105154|0.096331|0.117135|0.134473|0.164500|0.185783|0.181131|0.303594|0.500000| |1.525304|1.700498|0.048058|1.652896|1.564763|1.499673|1.511457|1.592166|1.667347|3.072612|1.833466|3.291621|1.896793|0.052236|2.201413|2.529166|3.100480|5.632693|4.924281|4.821300|6.144534|6.562183|8.707638|17.747577|9.033692|5.588655|4.817040|5.496766|5.838669|0.098132|4.425899|2.553373|1.347832|1.275615|1.280613|1.192283|0.039767|0.042558|0.041214|0.042585|0.039735|0.043905|0.061262|0.061001|0.068186|0.068706|0.092362|0.124930|0.141577|0.215733|0.133557|0.500000| |1.302200|1.434216|0.040705|1.408685|1.358471|1.317065|1.321684|1.368995|1.413743|2.565899|1.506249|2.681613|1.557223|0.042763|1.767567|1.946003|2.285546|4.228505|3.430866|3.088627|3.561403|4.102051|5.625777|9.046046|17.756324|8.769550|5.587766|4.927475|5.022330|0.089955|3.354752|2.260956|1.212150|1.158876|1.160350|1.097742|0.034409|0.036244|0.035176|0.037230|0.035360|0.037743|0.049634|0.049412|0.052502|0.052914|0.065484|0.085635|0.088594|0.108972|0.085660|0.215784|0.500000| |1.268327|1.398749|0.040166|1.380158|1.352723|1.315003|1.303702|1.329066|1.367017|2.438118|1.420522|2.491250|1.488982|0.040686|1.689599|1.804205|2.103632|4.019998|3.021152|2.640882|2.988846|3.681031|4.956916|5.656782|8.798034|17.722735|9.095531|5.700706|5.715793|0.108506|3.396670|2.234304|1.213018|1.157884|1.147806|1.108010|0.033840|0.035228|0.033986|0.037445|0.035685|0.036312|0.048251|0.047509|0.047955|0.048915|0.056908|0.076361|0.072398|0.084677|0.074553|0.124078|0.215617|0.500000| |1.414330|1.578655|0.046035|1.555227|1.538861|1.486150|1.451530|1.465930|1.515902|2.666110|1.554689|2.684851|1.664109|0.045224|1.918174|2.008474|2.373159|4.736661|3.279590|2.839047|3.224759|4.288951|5.493232|4.817584|5.521616|8.950293|17.752747|8.751107|9.235547|0.192673|4.538535|2.466593|1.344843|1.268367|1.242728|1.215665|0.037868|0.039240|0.037452|0.043021|0.040504|0.039540|0.055958|0.054093|0.052211|0.054187|0.060266|0.084907|0.074094|0.085499|0.082153|0.105251|0.123169|0.216825|0.500000| |2.104511|2.447129|0.073262|2.288599|2.178805|1.996718|1.918966|1.993379|2.171893|3.873233|2.373488|4.054119|2.701235|0.074393|3.374979|3.690798|4.865805|11.555581|6.023464|4.986330|6.490978|8.890915|6.231430|4.298626|3.564842|3.602474|4.383123|6.313982|12.320648|0.204673|17.562596|3.117323|1.648581|1.500630|1.462406|1.400960|0.054768|0.059355|0.054427|0.061171|0.052823|0.052602|0.104308|0.090487|0.088020|0.101478|0.100456|0.142892|0.110696|0.139654|0.196974|0.107708|0.083205|0.084176|0.110306|0.500000| |2.174881|2.595222|0.076910|2.514666|2.409064|2.240108|2.171598|2.250144|2.418583|4.258806|2.552697|4.292176|2.863801|0.075931|3.715491|3.978942|5.584226|14.032675|6.953109|6.100196|6.480061|8.846613|6.197855|4.279146|3.551705|3.591105|4.369898|6.285849|12.277042|0.204939|17.601275|3.535413|1.859843|1.688165|1.646221|1.564137|0.056645|0.059915|0.056549|0.066601|0.059068|0.059408|0.112053|0.105587|0.095869|0.101720|0.112296|0.207584|0.130140|0.134317|0.169387|0.107241|0.082929|0.083955|0.110076|0.303333|0.500000| |2.580251|2.903337|0.078436|3.730001|4.596286|6.788534|7.073033|4.769426|3.808978|5.425596|2.601691|4.050750|2.588550|0.062984|2.604640|2.230967|2.145432|3.842387|2.702554|1.868951|1.676573|1.665950|1.543735|1.419226|1.335683|1.344756|1.437798|1.553175|2.284141|0.047059|1.782904|16.549256|17.512956|8.939704|5.974143|6.916855|0.074387|0.062971|0.070575|0.113616|0.227427|0.119316|0.070216|0.082541|0.061496|0.056123|0.054093|0.055685|0.049558|0.043013|0.046440|0.038789|0.034997|0.035343|0.039605|0.048335|0.055066|0.500000| |2.733754|2.931898|0.077590|3.767028|4.627019|6.813912|7.154235|4.832547|3.854756|5.490467|2.602921|4.064133|2.550208|0.062672|2.448601|2.098317|1.968706|3.483317|2.480652|1.696183|1.535818|1.510609|1.399423|1.294952|1.218867|1.221420|1.298297|1.399489|2.048350|0.042074|1.603981|16.556161|17.519762|8.934843|5.981423|6.900559|0.080724|0.065896|0.076180|0.113999|0.224432|0.120876|0.065662|0.075425|0.058283|0.053597|0.050184|0.049660|0.045150|0.039686|0.042923|0.035593|0.032086|0.032176|0.035705|0.043978|0.048911|0.301809|0.500000| |2.260055|2.448431|0.063089|3.015814|3.161752|3.950648|5.235056|4.695977|3.508172|5.523736|2.559836|4.162226|2.337604|0.057714|2.296541|2.078543|1.973321|3.388755|2.591321|1.781912|1.572568|1.522954|1.420533|1.337340|1.256615|1.240836|1.297863|1.394598|1.998877|0.040386|1.568587|14.103528|6.966197|9.096005|17.763578|5.482396|0.062841|0.055789|0.065375|0.076300|0.105423|0.147262|0.059293|0.071604|0.060078|0.052359|0.053659|0.052067|0.048704|0.041115|0.043181|0.037189|0.033356|0.032703|0.035293|0.042262|0.047709|0.151571|0.151941|0.500000| |1.896415|2.022012|0.053176|2.403483|2.561508|3.113396|3.702584|3.288424|2.659441|4.264908|2.059482|3.398084|1.926106|0.048450|1.907308|1.749139|1.687577|2.933700|2.230242|1.561235|1.398544|1.369932|1.293981|1.225771|1.163909|1.156135|1.205886|1.280703|1.825928|0.037101|1.411677|8.891667|5.490524|9.132218|17.713706|7.009201|0.053316|0.047595|0.054275|0.064262|0.087617|0.097741|0.050173|0.058487|0.050050|0.044647|0.045916|0.045653|0.042823|0.036788|0.038283|0.033962|0.031022|0.030691|0.032992|0.037997|0.042580|0.129288|0.129396|0.288768|0.500000| |1.997819|2.100374|0.056661|2.498862|2.871829|3.596872|3.741345|3.019279|2.560069|3.934217|1.941478|3.140657|1.902186|0.048072|1.864685|1.661838|1.598258|2.843987|2.057647|1.439916|1.318671|1.310699|1.236139|1.157225|1.103396|1.111214|1.173322|1.244364|1.799834|0.037121|1.381759|8.295728|6.823984|8.840185|5.949311|17.518811|0.058373|0.049955|0.055738|0.075117|0.113549|0.081262|0.050517|0.056465|0.046269|0.042961|0.041649|0.042169|0.038770|0.034439|0.036533|0.031740|0.029241|0.029553|0.032467|0.037659|0.041631|0.169834|0.204634|0.128535|0.152335|0.500000| |1.794933|1.903161|0.051187|2.238424|2.486852|3.036240|3.298349|2.785613|2.349407|3.698906|1.829854|2.997159|1.770961|0.044861|1.760716|1.597835|1.554047|2.753561|2.029531|1.433086|1.305312|1.297741|1.231831|1.160991|1.110399|1.115939|1.171765|1.236852|1.774274|0.036464|1.356130|7.459545|5.505390|8.859758|7.266122|17.601012|0.051482|0.045284|0.050374|0.064503|0.091443|0.077701|0.047374|0.053540|0.044841|0.041155|0.041228|0.042083|0.038928|0.034238|0.035863|0.031893|0.029526|0.029747|0.032372|0.036657|0.040812|0.141307|0.141124|0.143291|0.220694|0.301465|0.500000| 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