Version2.1 2021-01-13T16:34:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 23-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)c2ccc(cc2)C[NH2+][C@@H]3[C@H]4CO[C@H](O4)[C@@H]([C@H]3[O-])[NH+]5CCC(CC5)C(=O)N C20463883 RHF 6-31G(d) (6D,7F) c1ccc(cc1)c2ccc(cc2)C[NH2+][C@@H]3[C@H]4CO[C@H](O4)[C@@H]([C@H]3[O-])[NH+]5CCC(CC5)C(=O)N C01[X(C25H32N3O4)] 186 C1 544 [O-][C@H]1[C@H]([NH2+]Cc2ccc(cc2)c2ccccc2)[C@H]2CO[C@@H]([C@@H]1[NH+]1CCC(CC1)C(=O)N)O2 [O-][C@H]1[C@H]([NH2+]Cc2ccc(cc2)c2ccccc2)[C@H]2CO[C@@H]([C@@H]1[NH+]1CCC(CC1)C(=O)N)O2 NC(=O)C1CC[NH+](CC1)[C@@H]2[C@@H]([O-])[C@H]([NH2+]Cc3ccc(cc3)c4ccccc4)[C@H]5CO[C@@H]2O5 InChIKey=NIERUJOFERHLAE-COWNTTACSA-P InChI=1S/C25H30N3O4/c26-24(30)19-10-12-28(13-11-19)22-23(29)21(20-15-31-25(22)32-20)27-14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,19-23,25,27H,10-15H2,(H2,26,30)/q-1/p+2/t20-,21-,22-,23+,25-/m1/s1 InChI=1/C25H30N3O4/c26-24(30)19-10-12-28(13-11-19)22-23(29)21(20-15-31-25(22)32-20)27-14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,19-23,25,27H,10-15H2,(H2,26,30)/q-1/p+2/t20-,21-,22-,23+,25-/m1/s1/fC25H32N3O4/h27-28H,26H2/q+1 c1ccc(cc1)c2ccc(cc2)C[NH2+][C@@H]3[C@H]4CO[C@H](O4)[C@@H]([C@H]3[O-])[NH+]5CCC(CC5)C(=O)N C01[X(C25H32N3O4)] 186 C01 544 [O-][C@H]1[C@H]([NH2+]Cc2ccc(cc2)c2ccccc2)[C@H]2CO[C@@H]([C@@H]1[NH+]1CCC(CC1)C(=O)N)O2 NC(=O)[C@@H]1CC[N@H](CC1)[C@H]1[C@@H]2OC[C@@H](O2)[C@H]([C@@H]1[O])[NH2]C[C]1[CH][CH][C]([CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 NC(=O)[C@@H]1CC[NH](CC1)[C@@H]2[C@@H]([O])[C@H]([NH2]C[C]3[CH][CH][C]([CH][CH]3)[C]4[CH][CH][CH][CH][CH]4)[C@H]5CO[C@@H]2O5 InChIKey=OFPHMOLZLJKLAZ-COWNTTACSA-N InChI=1S/C25H32N3O4/c26-24(30)19-10-12-28(13-11-19)22-23(29)21(20-15-31-25(22)32-20)27-14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,19-23,25,28H,10-15,27H2,(H2,26,30)/t20-,21-,22-,23+,25-/m1/s1 InChI=1/C25H32N3O4/c26-24(30)19-10-12-28(13-11-19)22-23(29)21(20-15-31-25(22)32-20)27-14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,19-23,25,28H,10-15,27H2,(H2,26,30)/t20-,21-,22-,23+,25-/m1/s1/f/h26H2 3199.5462161698 -1427.8547084 1-A 20677.0233 117 427 544 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.70753 -20.67405 -20.62723 -20.49954 -15.82516 -15.82329 -15.68778 -11.46083 -11.45652 -11.42890 -11.42618 -11.42319 -11.41484 -11.39474 -11.38941 -11.38419 -11.37518 -11.37200 -11.36954 -11.36874 -11.36333 -11.35275 -11.35233 -11.35141 -11.33907 -11.33870 -11.32365 -11.31068 -11.30955 -11.30552 -11.30469 -11.30349 -1.58503 -1.49761 -1.47012 -1.46268 -1.45223 -1.34883 -1.32033 -1.28040 -1.24180 -1.23508 -1.19575 -1.18975 -1.17352 -1.13657 -1.13170 -1.10742 -1.09162 -1.07422 -1.05419 -1.03961 -1.02506 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1017.0484 1049.7358 1054.8410 1064.1115 1079.9925 1087.5245 1095.7030 1099.1831 1103.9268 1106.2742 1111.6755 1117.0826 1119.5580 1124.0645 1136.2184 1136.9430 1145.8557 1148.2334 1152.6484 1164.4658 1174.3788 1187.7628 1195.9421 1199.3448 1208.8394 1213.8830 1220.3280 1254.6863 1270.2504 1273.7121 1306.0132 1312.4785 1314.0377 1328.3700 1330.1202 1332.2811 1342.1417 1356.8903 1362.3641 1380.0620 1385.6619 1398.7220 1405.1160 1406.5704 1435.9484 1441.1288 1454.1955 1458.1980 1462.0315 1469.4112 1476.7898 1484.0579 1485.5981 1495.4813 1509.0492 1516.1224 1519.0669 1527.8378 1531.7280 1540.5274 1558.0735 1559.2191 1568.3259 1569.8167 1574.4139 1586.2295 1593.4723 1601.1727 1616.4289 1632.9032 1640.0829 1643.9800 1645.9157 1660.4690 1661.7656 1664.5017 1697.3958 1755.9774 1783.1490 1802.2275 1807.0855 1815.8187 1831.5582 1965.8230 2865.0439 3214.2658 3233.4538 3236.5669 3273.9267 3278.2695 3278.9729 3284.8001 3287.0305 3291.1980 3294.5788 3299.1338 3335.3034 3345.0208 3348.7584 3352.8656 3355.0451 3356.0030 3361.8090 3364.6939 3366.2241 3376.9074 3384.3895 3385.9314 3393.9312 3394.9345 3397.6494 3670.4013 3679.9228 3738.0003 3831.7208 3964.9968 6.2007 4.9270 3.9693 5.9402 5.7829 3.9918 4.2058 3.8871 5.2588 4.7354 4.4514 3.7344 4.7052 5.2550 5.2698 4.2295 4.3708 3.7029 2.5839 3.7156 3.8552 2.8265 1.3852 2.6199 4.8413 4.6064 2.6143 3.2882 4.2255 4.1519 4.3544 2.9225 2.9643 4.0273 2.4167 4.1015 3.5716 2.5344 3.5961 4.7195 3.3655 3.2310 1.1372 3.9937 5.6965 4.1469 6.5710 3.2099 4.3036 2.1178 5.9321 3.1997 3.9653 4.3688 1.9371 1.8637 3.4316 1.8488 2.4762 3.7656 2.2875 2.6423 1.8593 1.3913 1.2966 2.2246 2.9379 2.5335 2.4363 3.8438 2.4571 1.4352 2.1116 2.5917 2.3158 5.8004 2.0208 4.0926 1.8679 1.3972 1.3729 2.4764 2.7374 2.0922 1.3376 2.2695 1.9619 2.7449 2.7903 2.3221 2.8898 1.7544 1.9377 1.6743 2.0565 1.9721 2.0049 2.1074 1.4690 1.6496 1.1485 1.1993 1.7512 1.6293 2.3806 3.0540 1.6551 1.1927 1.6982 1.6547 1.7717 1.4295 1.4068 2.8874 1.3250 1.2019 1.3570 1.3440 1.3381 1.3021 1.3295 1.3085 1.3080 1.3540 1.2565 1.3176 1.2216 1.4445 1.5943 1.2051 1.3485 1.4182 2.0346 1.4540 1.4296 1.4096 1.8898 1.2778 2.2270 1.1022 1.0916 1.0896 1.0987 1.0947 1.1036 2.0842 2.5789 5.3712 5.5085 1.2434 5.1871 5.1631 1.0796 8.9400 1.0730 1.0866 1.0618 1.0626 1.0905 1.0949 1.0730 1.0840 1.0665 1.0807 1.0769 1.0849 1.0892 1.0946 1.0929 1.1056 1.0995 1.0939 1.0879 1.1034 1.0894 1.0926 1.1044 1.0959 1.0937 1.0947 1.0988 1.0552 1.0773 1.0955 1.0482 1.1055 0.0005 0.0005 0.0013 0.0036 0.0039 0.0057 0.0071 0.0117 0.0205 0.0265 0.0345 0.0337 0.0527 0.0909 0.0980 0.0990 0.1099 0.1117 0.0957 0.1491 0.1708 0.1339 0.0751 0.1558 0.3283 0.3189 0.1941 0.2692 0.4004 0.4157 0.4617 0.3544 0.3726 0.5088 0.3415 0.5985 0.5486 0.4390 0.6720 0.9524 0.7476 0.7434 0.2730 1.0312 1.5329 1.1395 1.9036 0.9612 1.5252 0.7574 2.1635 1.2600 1.6007 1.8250 0.8220 0.8078 1.5098 0.8351 1.1595 1.7976 1.1559 1.4046 0.9987 0.7518 0.7032 1.2115 1.6347 1.4680 1.4408 2.3045 1.4975 0.9318 1.3843 1.7291 1.5914 4.0419 1.4295 2.9133 1.3411 1.0075 0.9996 1.8207 2.0216 1.5575 1.0174 1.7284 1.5177 2.1323 2.1842 1.8552 2.3482 1.4582 1.6328 1.4190 1.7706 1.7121 1.7591 1.9546 1.3965 1.5768 1.1542 1.2172 1.7815 1.6939 2.4816 3.1939 1.7565 1.2938 1.8571 1.8568 2.0043 1.6478 1.6364 3.3657 1.6097 1.4708 1.6908 1.6838 1.6852 1.6565 1.7083 1.6980 1.7009 1.7842 1.6858 1.7844 1.6608 1.9867 2.2039 1.6851 1.9287 2.0315 2.9485 2.1112 2.0878 2.0896 2.8272 1.9301 3.4284 1.7315 1.7299 1.7350 1.7537 1.7784 1.7956 3.4021 4.3777 9.7579 10.3194 2.3795 9.9800 10.0302 2.1338 20.3553 5.1891 6.6144 6.5410 6.5583 6.8865 6.9328 6.7970 6.8910 6.7892 6.8969 6.8871 6.9576 7.1386 7.2163 7.2212 7.3231 7.2918 7.2588 7.2438 7.3600 7.2730 7.3406 7.4531 7.4023 7.4229 7.4339 7.4738 8.3752 8.5955 9.0187 9.0674 10.2397 0.3267 0.4357 0.2839 4.2466 8.1481 1.5440 2.3873 1.2848 1.9462 2.1249 2.4808 2.1593 4.3658 11.9052 3.3434 11.8990 15.4983 5.5245 1.4041 11.2265 14.5663 2.9265 170.5886 59.4009 3.4462 15.4800 13.2223 2.6404 5.7873 4.5169 10.4204 0.6668 0.1905 1.6808 1.5772 18.7997 10.9916 0.2659 12.6233 10.6858 8.6157 0.3610 29.5112 8.8847 3.4490 22.1202 0.2017 19.1939 10.9270 19.2840 2.3974 15.9510 16.8464 12.3736 32.9668 39.2951 21.5957 4.6057 23.1287 7.7299 11.3706 27.9001 54.4060 18.5611 1.0146 4.7466 49.7324 13.3223 7.8489 108.2968 63.0423 2.5988 42.4760 11.1767 9.8889 0.1898 13.8566 20.8262 8.6003 0.1202 0.0421 13.4866 0.8978 0.8938 0.0101 16.6201 0.1156 24.1342 46.8458 24.1178 50.6603 1.1366 1.7270 1.9225 2.7044 4.1306 2.1194 6.9985 5.2261 14.1878 0.5062 21.7918 60.7098 27.9897 16.7422 159.8104 6.4255 9.7899 50.2190 41.9592 52.4197 62.3583 73.9408 18.9898 1.1204 28.5138 26.3675 11.3904 4.3585 55.0970 4.4208 8.5008 15.2753 38.9918 120.7603 0.3069 18.5216 5.6190 53.4072 41.3449 191.9260 141.7876 26.2261 95.7787 13.6298 9.0612 60.2091 21.4327 5.5495 0.3238 6.2679 15.5900 4.5304 10.6498 2.2199 31.0667 6.9314 1.6208 1.9853 157.7032 12.4167 49.2297 41.1265 366.3325 280.1433 19.1456 10.9779 4.1912 5.0813 19.4984 30.6874 9.9327 11.9416 58.8256 23.6104 23.9965 3.8884 7.1729 18.6626 9.6649 5.9892 4.7699 8.4264 20.2613 1.7690 8.6730 1.4275 26.2934 9.0240 0.4069 19.6519 24.6453 20.4479 39.2217 108.1950 71.0222 1.7615 2.5964 5.8504 1.3074 1.8990 0.4853 0.8252 9.7243 2.1477 1.2539 1.1953 1.7261 0.5204 0.6377 4.1042 0.2060 0.8299 0.8906 0.9236 1.5579 0.7263 1.0456 0.4616 2.5975 0.0920 1.6289 0.3390 1.0653 1.5792 0.6616 2.1986 0.7872 4.7729 1.3522 1.5985 0.8061 2.9419 1.0573 0.6291 2.6927 1.7719 1.7901 1.5058 0.9062 6.0918 2.1310 3.8454 5.1237 3.4880 2.1003 4.9821 2.8973 3.0493 2.3248 1.7792 0.9696 4.0580 1.5524 5.4105 33.6805 0.9556 2.4978 5.8245 2.5430 7.5930 3.1520 1.5670 3.4237 1.7227 10.6696 4.3044 1.8636 3.1579 1.9583 4.6032 48.2234 5.1948 5.6001 9.4731 0.2090 0.2814 5.8921 1.8795 9.5486 0.5242 5.7958 13.8460 2.8880 9.5544 2.6594 4.3688 0.7852 3.5513 4.4319 3.0826 6.5074 7.9883 7.6405 3.8275 2.2409 2.2371 44.4547 13.8227 6.0910 25.2096 2.8079 0.7523 5.9027 2.0617 2.0788 0.9975 6.8362 13.3134 158.4491 6.0351 12.8873 1.2728 2.9051 2.8224 2.9943 3.7897 2.0853 7.7964 3.8453 9.1196 2.3943 7.4378 4.2937 2.4055 5.5049 14.6925 11.3518 0.5310 1.7925 1.2266 2.9771 2.3794 8.5816 3.3057 11.1119 3.1634 2.9045 12.8088 5.0227 8.7082 2.5628 18.9150 0.1860 3.0841 3.4520 29.8301 630.8661 26.2354 5.4158 91.0439 58.7944 28.9783 105.4390 51.4009 50.7009 115.8949 26.7314 23.5803 22.2195 74.7482 214.5891 69.0106 34.2614 65.2931 81.7770 50.1699 66.0609 15.8088 68.8604 68.3444 97.1806 39.2217 42.4355 21.1043 77.3615 356.6004 19.4123 18.9511 9.7789 111.2216 46.4753 0.7358 0.7459 0.7480 0.7378 0.7496 0.7442 0.7494 0.6434 0.7335 0.6700 0.6851 0.7496 0.4739 0.7457 0.1428 0.7417 0.2391 0.2333 0.1484 0.7465 0.1766 0.5729 0.6489 0.7475 0.4922 0.7500 0.6960 0.6830 0.4397 0.4728 0.0854 0.4886 0.4532 0.5772 0.5823 0.5529 0.4319 0.1370 0.3742 0.3197 0.6679 0.5772 0.7334 0.5659 0.7483 0.7364 0.7465 0.1046 0.5689 0.7080 0.1752 0.3304 0.1385 0.2094 0.3411 0.6760 0.1214 0.6547 0.6580 0.0439 0.7457 0.7277 0.2193 0.7499 0.4160 0.3909 0.2323 0.4503 0.5255 0.2517 0.1297 0.7428 0.6423 0.5636 0.3973 0.1632 0.1539 0.4688 0.4462 0.6762 0.6543 0.4472 0.6338 0.6352 0.7316 0.7472 0.1127 0.6950 0.2356 0.4763 0.7148 0.7398 0.6069 0.7500 0.7032 0.7094 0.7447 0.0573 0.6385 0.7479 0.4352 0.1375 0.4676 0.3778 0.2152 0.4327 0.7422 0.7441 0.7203 0.6235 0.7184 0.6274 0.1168 0.2453 0.6401 0.7452 0.6540 0.7437 0.7199 0.7497 0.7500 0.7487 0.4865 0.6965 0.6206 0.5863 0.6445 0.7470 0.4519 0.6139 0.5246 0.4681 0.7491 0.5305 0.6843 0.7355 0.6947 0.6504 0.7447 0.7497 0.7489 0.7429 0.7212 0.7496 0.6626 0.2346 0.3069 0.7497 0.7489 0.7193 0.5046 0.4044 0.4453 0.4135 0.2546 0.3358 0.6530 0.0297 0.7493 0.5719 0.4137 0.7445 0.3697 0.5830 0.1080 0.0389 0.1500 0.5265 0.1206 0.7488 0.7425 0.0437 0.7489 0.4271 0.7474 0.7043 0.6733 0.7414 0.7279 0.3702 0.0848 0.0252 0.1325 0.6554 0.1679 0.7461 0.8478 0.8545 0.8558 0.8491 0.8569 0.8534 0.8568 0.7830 0.8462 0.8024 0.8131 0.8569 0.6431 0.8543 0.2499 0.8517 0.3860 0.3783 0.2584 0.8549 0.3002 0.7285 0.7870 0.8555 0.6597 0.8571 0.8208 0.8117 0.6108 0.6421 0.1574 0.6564 0.6237 0.7320 0.7360 0.7121 0.6032 0.2410 0.5446 0.4845 0.8009 0.7319 0.8462 0.7228 0.8560 0.8482 0.8548 0.1894 0.7252 0.8290 0.2981 0.4967 0.2433 0.3462 0.5087 0.8067 0.2165 0.7913 0.7938 0.0841 0.8543 0.8424 0.3597 0.8571 0.5875 0.5621 0.3770 0.6210 0.6890 0.4022 0.2296 0.8524 0.7822 0.7209 0.5687 0.2806 0.2668 0.6384 0.6171 0.8068 0.7910 0.6181 0.7758 0.7769 0.8450 0.8553 0.2025 0.8201 0.3813 0.6453 0.8337 0.8504 0.7554 0.8571 0.8257 0.8300 0.8537 0.1085 0.7794 0.8558 0.6065 0.2418 0.6372 0.5484 0.3542 0.6040 0.8520 0.8533 0.8374 0.7681 0.8361 0.7710 0.2091 0.3940 0.7805 0.8540 0.7908 0.8530 0.8371 0.8570 0.8571 0.8563 0.6546 0.8211 0.7659 0.7392 0.7838 0.8552 0.6225 0.7608 0.6881 0.6377 0.8565 0.6932 0.8126 0.8476 0.8198 0.7882 0.8537 0.8570 0.8564 0.8525 0.8380 0.8569 0.7971 0.3801 0.4696 0.8570 0.8564 0.8368 0.6707 0.5759 0.6162 0.5850 0.4059 0.5027 0.7901 0.0577 0.8567 0.7276 0.5853 0.8536 0.5398 0.7366 0.1949 0.0749 0.2609 0.6898 0.2152 0.8564 0.8522 0.0838 0.8564 0.5985 0.8554 0.8265 0.8048 0.8515 0.8425 0.5403 0.1564 0.0491 0.2340 0.7918 0.2876 0.8546 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 6 6 6 6 6 6 6 6 6 6 6 7 1 1 6 1 6 1 6 8 6 1 8 6 1 6 1 8 7 1 6 6 6 6 6 6 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 15.99491 12.00000 1.00783 15.99491 12.00000 1.00783 12.00000 1.00783 15.99491 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 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 12076.0366 26965.1249 36166.0391 0.99998 -0.00630 -0.00101 0.00631 0.99996 0.00634 0.00097 -0.00635 0.99998 1 0.00717 0.00321 0.00239 0.14945 0.06693 0.04990 16.62 19.27 33.94 46.39 48.66 70.64 77.02 102.82 116.94 140.14 165.01 178.16 198.36 246.54 255.55 286.81 297.17 325.56 360.76 375.45 394.50 407.93 436.50 457.08 488.09 493.21 510.72 536.37 576.99 593.08 610.36 652.72 664.56 666.23 704.58 716.03 734.65 780.13 810.30 842.03 883.42 899.11 918.37 952.49 972.35 982.56 1008.89 1025.73 1115.88 1120.95 1131.98 1176.27 1190.94 1211.48 1221.00 1234.03 1243.31 1259.78 1282.62 1295.08 1332.46 1366.63 1373.76 1377.87 1380.46 1383.23 1398.22 1426.85 1441.47 1451.35 1463.31 1510.34 1517.68 1531.02 1553.87 1564.71 1576.47 1581.48 1588.30 1591.68 1599.45 1607.23 1610.79 1617.28 1634.76 1635.81 1648.63 1652.05 1658.40 1675.41 1689.67 1708.93 1720.69 1725.59 1739.25 1746.51 1755.78 1805.21 1827.61 1832.59 1879.06 1888.36 1890.61 1911.23 1913.75 1916.86 1931.04 1952.26 1960.14 1985.60 1993.66 2012.45 2021.65 2023.74 2066.01 2073.46 2092.26 2098.02 2103.54 2114.16 2124.77 2135.23 2137.44 2151.66 2171.19 2181.36 2185.60 2198.22 2203.81 2216.48 2241.72 2243.37 2256.47 2258.62 2265.23 2282.23 2292.65 2303.73 2325.68 2349.38 2359.71 2365.32 2368.11 2389.04 2390.91 2394.85 2442.17 2526.46 2565.55 2593.00 2599.99 2612.56 2635.20 2828.38 4122.16 4624.61 4652.22 4656.70 4710.45 4716.70 4717.71 4726.09 4729.30 4735.30 4740.16 4746.72 4798.76 4812.74 4818.12 4824.03 4827.16 4828.54 4836.89 4841.04 4843.25 4858.62 4869.38 4871.60 4883.11 4884.55 4888.46 5280.89 5294.59 5378.15 5512.99 5704.75 0.595403 0.621736 0.622680 0.534174 -1427.259306 -1427.232972 -1427.232028 -1427.320535 2.968539D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE c1ccc(cc1)c2ccc(cc2)C[NH2+][C@@H]3[C@H]4CO[C@H](O4)[C@@H]([C@H]3[O-])[NH+]5CCC(CC5)C(=O)N C20463883 RHF 6-31G(d) (6D,10F) C1 438.239282 |X|Y|Z| 76.732375 117.552152 31.155588 65.501070 28 6 7 8 24 2 2 |36.858105| |13.750657|36.858105| |7.935515|13.762387|36.858105| |6.829920|7.898798|13.682346|36.858105| |7.936944|6.885153|7.949948|13.682631|36.858105| |13.750527|7.950888|6.883438|7.897702|13.763129|36.858105| |4.452607|5.043212|7.609270|12.792152|7.608256|5.042655|36.858105| |3.709064|3.938703|5.201610|7.591977|6.242600|4.336173|13.666223|36.858105| |2.935646|3.123823|3.939749|5.035491|4.336309|3.310339|7.882875|13.774791|36.858105| |2.688813|2.931471|3.703431|4.434641|3.699891|2.929675|6.787713|7.912313|13.708692|36.858105| |2.935680|3.313004|4.342339|5.036064|3.935503|3.121589|7.883344|6.894556|7.960504|13.705193|36.858105| |3.708552|4.337956|6.248629|7.591348|5.196674|3.936146|13.660962|7.965586|6.894292|7.912768|13.781547|36.858105| |2.218136|2.385952|2.877930|3.284994|2.879384|2.386765|4.420046|5.030870|7.580676|12.669261|7.576670|5.030411|36.858105| |2.071272|2.182296|2.571203|2.950248|2.687848|2.252373|3.797427|4.225394|5.756663|7.706203|5.799561|4.244233|12.613278|53.358707| |2.136695|2.217179|2.600860|3.055313|2.849969|2.365609|3.924209|4.562777|6.283219|7.294230|5.322173|4.154503|9.303441|25.708354|0.500000| |2.127370|2.250582|2.657995|3.036104|2.748088|2.304723|3.892413|4.096783|5.226444|7.198648|6.285690|4.553557|9.218142|25.693231|0.327944|0.500000| |1.777943|1.861311|2.139498|2.390147|2.217978|1.912373|2.921427|3.200521|4.070831|4.912699|4.066743|3.199569|7.372717|17.078425|0.255692|0.254480|36.858105| |1.726287|1.806629|2.070514|2.304360|2.141553|1.853245|2.803137|3.138017|4.039148|4.688480|3.762416|3.003542|7.187581|12.384171|0.211488|0.181575|17.666610|0.500000| |1.686055|1.783310|2.040329|2.223170|2.040270|1.783388|2.671566|2.797606|3.400969|4.219119|3.835982|3.025802|5.893300|10.582623|0.160813|0.211393|12.533582|0.242540|36.858105| |1.736295|1.859582|2.144930|2.311787|2.084287|1.819754|2.800773|2.894853|3.527002|4.547747|4.228999|3.247195|6.492379|9.734455|0.145316|0.197034|8.711741|0.203456|17.626452|0.500000| |1.484270|1.559407|1.752991|1.885958|1.755382|1.561179|2.200704|2.300650|2.711033|3.176672|2.935873|2.433760|4.113192|6.725519|0.115735|0.132848|7.456689|0.183828|12.388473|0.241709|36.858105| |1.441368|1.502865|1.675406|1.804194|1.698785|1.519798|2.076941|2.149291|2.477005|2.849261|2.692372|2.286045|3.486780|5.906950|0.106501|0.123059|5.987499|0.139874|8.257134|0.167406|13.465403|73.516695| |1.566496|1.630368|1.827918|1.989351|1.874418|1.663289|2.308764|2.375203|2.738402|3.187454|3.038747|2.564152|3.839846|6.996139|0.126073|0.155816|6.678691|0.141019|8.634661|0.169502|8.420381|24.776885|36.858105| |1.528230|1.587982|1.767128|1.908432|1.805319|1.615739|2.181433|2.205947|2.482723|2.860002|2.812128|2.428192|3.293192|5.714470|0.105797|0.130861|4.919043|0.109942|6.088257|0.135740|6.091429|16.925374|17.625223|0.500000| |1.717889|1.811190|2.064171|2.249171|2.075030|1.818719|2.673747|2.724010|3.200969|3.941876|3.807285|3.070196|4.922281|9.184248|0.149354|0.223388|8.116188|0.159612|13.422671|0.260405|8.226874|15.246362|13.561549|0.262792|73.516695| |1.603632|1.648025|1.844236|2.043182|1.958117|1.727944|2.374190|2.504144|2.907200|3.264719|2.996992|2.561928|3.889841|7.533231|0.148491|0.158878|7.224217|0.151955|6.666618|0.135839|6.160762|14.087900|12.381788|0.240099|14.176307|36.858105| |1.483678|1.515982|1.678725|1.848448|1.788888|1.595779|2.112990|2.233143|2.554052|2.794218|2.572585|2.246360|3.268144|5.902785|0.119414|0.120846|5.568187|0.129666|5.216860|0.111970|5.473153|13.015849|8.792338|0.199726|10.228069|17.696763|0.500000| |1.664736|1.713121|1.934189|2.166875|2.068847|1.804677|2.568292|2.811563|3.409547|3.796342|3.261292|2.727775|4.845102|10.001758|0.203287|0.178548|12.068761|0.249131|7.429302|0.149949|6.342415|11.170354|7.321920|0.148533|11.849302|11.864288|0.250207|36.858105| |1.761892|1.796559|2.030333|2.313958|2.238442|1.936042|2.751856|3.078494|3.746867|4.002699|3.360583|2.854635|4.861687|10.052070|0.245234|0.176224|8.802758|0.203571|5.561881|0.123801|4.664204|8.274552|5.503104|0.122959|9.420287|8.580079|0.196481|17.104372|0.500000| |1.513274|1.554377|1.736967|1.922123|1.843951|1.629684|2.238308|2.450970|2.923863|3.176585|2.755490|2.349956|3.998587|7.139273|0.143873|0.128004|8.181266|0.223053|6.133365|0.130294|6.463962|11.056143|6.003996|0.127630|9.193957|8.139015|0.230412|14.731362|0.258728|73.516695| |1.698642|1.731292|1.930210|2.155031|2.090620|1.844488|2.478124|2.570885|2.897148|3.202387|3.032651|2.665566|3.549537|6.684125|0.139312|0.152005|5.223701|0.115068|4.855099|0.109791|4.273614|9.230401|7.744658|0.206613|11.161143|12.326445|0.252077|6.943408|0.189689|9.143707|53.358707| |1.794498|1.842921|2.069424|2.306634|2.211108|1.941193|2.671763|2.715396|3.046433|3.461698|3.378619|2.944396|3.778488|7.110734|0.142668|0.175538|5.190065|0.112263|5.104420|0.118312|4.247599|8.949090|7.830642|0.221721|12.946003|9.133964|0.183711|5.974512|0.161202|7.907794|25.689598|0.500000| |1.540237|1.561339|1.712674|1.882780|1.844283|1.659357|2.106993|2.156800|2.364843|2.566546|2.485999|2.248553|2.783510|4.834992|0.099805|0.107529|3.817822|0.089517|3.770476|0.088572|3.620244|8.160966|6.110599|0.191532|8.380192|7.634474|0.214009|4.825649|0.129668|7.326351|17.203599|0.258427|36.858105| |1.582293|1.592278|1.731202|1.899371|1.880777|1.706644|2.087231|2.100009|2.240758|2.400877|2.383103|2.216891|2.500955|4.184655|0.087370|0.094387|3.108945|0.074512|3.073641|0.075467|2.889701|6.148763|4.367173|0.137961|6.727078|4.936726|0.133315|3.654990|0.102713|5.620986|10.345846|0.200191|12.527986|36.858105| |1.679139|1.666332|1.804718|2.008686|2.029434|1.838661|2.190500|2.224131|2.342770|2.440766|2.397315|2.271880|2.480684|4.118812|0.089375|0.091383|2.954302|0.071969|2.784659|0.069211|2.568053|5.214208|3.595697|0.105751|5.825523|4.282415|0.115222|3.481869|0.103915|5.331273|8.702835|0.164576|7.545392|12.419598|36.858105| |1.886812|1.873608|2.061044|2.347850|2.371485|2.098044|2.618147|2.695832|2.872073|2.979901|2.877743|2.702281|2.995955|5.144186|0.116077|0.115163|3.519097|0.084295|3.167573|0.078381|2.791517|5.502438|3.887948|0.108606|6.592314|4.857482|0.122422|4.148003|0.131271|6.015183|10.384707|0.200447|6.596475|7.624822|12.434696|36.858105| |1.811923|1.820150|2.025812|2.309271|2.289858|2.004730|2.648135|2.804855|3.131385|3.304906|3.060028|2.754915|3.513473|6.502202|0.149918|0.141662|4.659285|0.107932|3.959589|0.093654|3.445096|6.841681|5.002462|0.130765|8.169274|7.356701|0.176002|6.138239|0.205814|8.240858|17.290746|0.260196|7.793237|6.530500|7.465929|12.496051|36.858105| |1.715483|1.688765|1.805796|1.994399|2.037318|1.873941|2.123247|2.112510|2.165255|2.236719|2.249586|2.191775|2.212138|3.534671|0.076035|0.078705|2.478112|0.061351|2.376225|0.060675|2.189913|4.352009|2.918368|0.086533|4.914169|3.261295|0.087217|2.777565|0.082182|4.333815|6.007444|0.123040|4.944893|7.637907|12.474341|7.642659|4.923060|36.858105| |1.838142|1.815761|1.943305|2.138840|2.174108|2.000284|2.265148|2.207368|2.236609|2.331152|2.399604|2.364911|2.267376|3.581212|0.076197|0.081223|2.456149|0.060558|2.388182|0.061829|2.167353|4.262845|2.873791|0.085763|4.993660|3.099699|0.080834|2.663314|0.078147|4.120207|5.629565|0.122467|4.393615|6.414605|8.054764|6.612296|4.446378|15.877911|73.516695| |1.594526|1.556702|1.643902|1.802870|1.861237|1.737784|1.891362|1.890757|1.923272|1.959378|1.959856|1.926410|1.938090|3.037203|0.065393|0.066291|2.155142|0.054352|2.063801|0.053020|1.937304|3.822147|2.485225|0.073078|4.162028|2.765682|0.075953|2.415527|0.071355|3.871329|4.788808|0.095637|3.986877|5.524421|7.793035|5.380351|3.914270|14.186484|15.112075|53.358707| |17.725989|8.911443|5.644960|4.930263|5.645475|8.911243|3.558696|3.079458|2.523864|2.334673|2.523812|3.078969|1.971441|2.527158|0.053105|0.052898|1.617451|0.043717|1.541564|0.043983|1.371104|2.375885|1.445437|0.039330|2.794520|1.477877|0.038228|1.526300|0.044724|2.484280|2.129307|0.045713|1.433374|1.477653|1.566886|1.738945|1.663973|1.610926|3.061231|2.057104|0.500000| |8.912518|17.724477|8.934754|5.632529|4.958915|5.650107|4.110562|3.318901|2.743665|2.631359|2.978776|3.760436|2.191389|2.727533|0.056019|0.057425|1.732844|0.046829|1.679511|0.048853|1.480681|2.536003|1.537310|0.041743|3.029483|1.540740|0.039517|1.593922|0.046046|2.588647|2.191412|0.047583|1.463564|1.491696|1.547981|1.720112|1.674938|1.571476|3.002271|1.980018|0.214723|0.500000| |5.651780|8.944562|17.717766|8.893665|5.646081|4.957734|7.030279|4.871496|3.905663|3.844876|4.688693|6.721219|2.998838|3.569684|0.072264|0.075483|2.186643|0.058863|2.115109|0.062658|1.811617|3.053812|1.864800|0.050020|3.784092|1.855326|0.046778|1.946108|0.056085|3.113054|2.614900|0.057478|1.702671|1.708348|1.756716|1.995864|1.984095|1.746396|3.340384|2.157604|0.124303|0.216361|0.500000| |5.652053|4.958213|5.645748|8.893512|17.713871|8.944753|7.029243|6.710914|4.676995|3.837997|3.897523|4.863450|3.001957|3.892929|0.086334|0.080629|2.345350|0.062819|2.117332|0.059360|1.817988|3.139240|1.959259|0.052186|3.829145|2.082666|0.052845|2.216021|0.067707|3.491439|3.048354|0.065312|1.961044|1.998738|2.191537|2.605166|2.509260|2.186635|4.113949|2.715516|0.124304|0.107622|0.123963|0.500000| |8.912509|5.650038|4.957883|5.631560|8.932924|17.722970|4.109863|3.758276|2.975435|2.628969|2.740729|3.316032|2.192463|2.862686|0.061830|0.059557|1.808085|0.048742|1.679989|0.047227|1.483661|2.583014|1.587908|0.042944|3.050550|1.662518|0.042946|1.731538|0.051827|2.793281|2.425802|0.051693|1.616397|1.671335|1.818568|2.062906|1.954276|1.866017|3.519794|2.380513|0.214725|0.124145|0.107612|0.216320|0.500000| |3.848902|3.904656|4.872357|7.022471|6.707904|4.676327|8.905036|17.737617|8.957166|5.644517|4.965356|5.655687|4.106678|4.883816|0.109357|0.095569|2.845846|0.078633|2.481479|0.070508|2.091461|3.495866|2.152431|0.055760|4.286955|2.293769|0.057710|2.575406|0.078937|4.062383|3.208294|0.068095|2.007975|1.964616|2.104420|2.526924|2.606289|2.010854|3.703706|2.483241|0.089127|0.090759|0.121687|0.212959|0.114878|0.500000| |2.636258|2.745916|3.322664|4.109170|3.760926|2.977691|5.628423|8.953145|17.684663|8.883746|5.645542|4.960952|7.001282|7.586403|0.177380|0.132352|4.158475|0.119648|3.339176|0.094337|2.716151|4.384157|2.686619|0.066978|5.446168|2.916581|0.072092|3.548023|0.110329|5.504632|3.876136|0.081106|2.329507|2.179962|2.290772|2.798420|3.117593|2.093278|3.782156|2.555061|0.064074|0.067800|0.090861|0.114947|0.076258|0.217262|0.500000| |2.636256|2.982790|3.771329|4.109567|3.315649|2.741835|5.628330|4.960572|5.644665|8.880172|17.681371|8.956228|6.995171|7.696429|0.135259|0.180390|4.155639|0.104604|4.205900|0.134026|3.168391|5.143388|3.270531|0.084629|7.563435|3.090019|0.073169|3.270963|0.090586|4.923738|4.214940|0.097652|2.553554|2.435576|2.388608|2.813786|3.001217|2.239012|4.269056|2.643558|0.064071|0.076451|0.115584|0.090507|0.067651|0.107692|0.123817|0.500000| |3.848129|4.682539|6.727880|7.022241|4.863195|3.899374|8.902772|5.655382|4.964710|5.644133|8.958660|17.737417|4.106105|4.922557|0.097167|0.109967|2.849052|0.073936|2.784075|0.083207|2.279758|3.850840|2.424145|0.064898|5.126082|2.380889|0.058384|2.468438|0.070854|3.817377|3.403199|0.077294|2.152316|2.152377|2.187336|2.548702|2.546352|2.146914|4.173749|2.572892|0.089104|0.115087|0.214212|0.121316|0.090599|0.124155|0.107686|0.217309|0.500000| |2.102849|2.290670|2.747529|3.026750|2.625074|2.218273|3.945084|4.204103|5.654245|8.835139|7.080222|4.700684|17.654342|12.363744|0.181653|0.221024|6.809657|0.183321|6.520627|0.230957|4.454368|6.478724|3.915411|0.093696|9.300528|3.714542|0.087142|4.407768|0.116159|6.682705|4.539682|0.099927|2.676123|2.401693|2.328711|2.736774|3.164884|2.092460|3.834563|2.500934|0.052247|0.059300|0.081293|0.074447|0.056478|0.097052|0.143565|0.211514|0.111680|0.500000| |2.102489|2.240219|2.661626|3.025846|2.706063|2.266391|3.943509|4.710356|7.114853|8.822814|5.629276|4.193531|17.637618|12.430782|0.223394|0.181305|6.910457|0.220917|5.226959|0.154708|3.936504|5.841025|3.483324|0.082742|7.467135|3.622219|0.087131|4.734780|0.133335|7.318610|4.396793|0.092346|2.582295|2.307223|2.306970|2.754586|3.252360|2.053526|3.694139|2.483582|0.052240|0.057331|0.076449|0.078871|0.058341|0.112113|0.214096|0.142587|0.096701|0.301510|0.500000| |1.432205|1.513254|1.695961|1.801047|1.667048|1.492694|2.084417|2.150904|2.499548|2.933283|2.778323|2.321163|3.705092|5.646288|0.097761|0.113757|5.543443|0.144100|8.759255|0.223838|17.632556|16.670798|6.369295|0.145464|11.795874|4.677555|0.118949|4.679682|0.103029|8.493927|4.845464|0.100529|3.140429|2.595208|2.303121|2.465744|2.930442|2.007217|3.562921|2.434454|0.036856|0.040188|0.049055|0.047518|0.039319|0.054368|0.068945|0.084622|0.061148|0.115587|0.098361|0.500000| |1.437132|1.502083|1.682059|1.815443|1.702260|1.516469|2.110685|2.243167|2.654775|3.028685|2.730867|2.288897|3.930470|6.310252|0.112745|0.118505|7.217439|0.202840|8.680123|0.185541|17.718110|16.566897|6.432654|0.135556|10.645798|5.686386|0.149917|6.600276|0.133932|14.089805|5.345258|0.104558|3.361112|2.688892|2.443279|2.658636|3.309541|2.078914|3.617973|2.533396|0.036946|0.039582|0.048063|0.049198|0.040199|0.057286|0.075593|0.079862|0.059120|0.114540|0.109786|0.296859|0.500000| |1.469168|1.499742|1.643970|1.786848|1.734117|1.567469|1.997336|2.028973|2.227940|2.450861|2.398012|2.155775|2.691664|4.595389|0.091823|0.102459|3.732898|0.087728|3.921301|0.091965|3.924783|9.427081|7.022669|0.253314|8.939960|7.306601|0.209073|4.534035|0.115212|7.129441|12.298511|0.219573|17.672103|8.827560|5.493388|4.909155|5.647362|4.103789|6.772208|4.658482|0.038062|0.039299|0.045767|0.050698|0.042249|0.052303|0.060756|0.069603|0.057775|0.073546|0.069275|0.095704|0.098781|0.500000| |1.464789|1.476859|1.611741|1.773051|1.750614|1.581683|1.973771|2.046390|2.245022|2.392661|2.280506|2.074060|2.605918|4.469344|0.093900|0.095807|3.608194|0.087052|3.454651|0.081208|3.427607|7.612391|5.237036|0.152916|7.192484|7.018138|0.231171|4.775067|0.130348|7.639242|12.466393|0.182287|17.616677|8.781874|6.827461|5.893777|7.235230|4.504848|6.854628|5.261015|0.037993|0.038472|0.044372|0.051927|0.043049|0.053529|0.062415|0.064314|0.054860|0.069094|0.068625|0.082294|0.091644|0.302983|0.500000| |1.652811|1.673488|1.824820|1.992464|1.956033|1.773329|2.189768|2.164850|2.295557|2.495581|2.535481|2.363711|2.570220|4.262045|0.087445|0.098843|3.090435|0.073494|3.137389|0.078263|2.888365|6.081016|4.386790|0.142951|7.081692|4.595827|0.118207|3.461345|0.096200|5.262566|9.316430|0.211326|8.844242|17.556348|8.857173|6.803046|5.697271|7.233829|12.831414|6.870284|0.042784|0.043603|0.050203|0.057279|0.047936|0.055728|0.061077|0.072912|0.064491|0.069257|0.064817|0.073032|0.073231|0.212762|0.172797|0.500000| |1.463663|1.470237|1.584293|1.721001|1.709080|1.568607|1.868978|1.876231|1.987797|2.116075|2.106477|1.975902|2.204091|3.596609|0.074603|0.079829|2.710058|0.066261|2.716841|0.067423|2.632793|5.614962|3.794427|0.121126|5.801413|4.132703|0.116878|3.153588|0.087507|5.039788|7.570947|0.145909|8.981325|17.565851|8.771897|5.521332|4.898421|6.788858|9.967831|7.584346|0.038227|0.038485|0.043477|0.050168|0.042843|0.049129|0.053957|0.059931|0.053663|0.059334|0.057089|0.066697|0.068573|0.215596|0.212718|0.303669|0.500000| |1.576522|1.557373|1.677278|1.863392|1.894875|1.727123|2.022160|2.079395|2.194719|2.255986|2.183986|2.071307|2.312615|3.805602|0.083184|0.082200|2.790976|0.069215|2.599412|0.064427|2.451655|4.969007|3.319327|0.095937|5.277487|4.044927|0.114355|3.369146|0.101218|5.315629|7.582777|0.135229|6.772869|8.854438|17.526852|8.845141|6.678733|8.796860|10.443108|10.272518|0.041051|0.040268|0.045301|0.056995|0.047758|0.055285|0.060524|0.060104|0.055146|0.060181|0.060785|0.060987|0.065958|0.139640|0.199959|0.174145|0.215609|0.500000| |2.042307|2.039442|2.259987|2.582094|2.585051|2.269287|2.890902|2.902913|3.055577|3.225278|3.211203|3.037552|3.158357|5.368221|0.118889|0.125417|3.513387|0.083350|3.234926|0.081541|2.777421|5.405810|3.863522|0.109280|6.892338|4.511992|0.109667|3.890862|0.120087|5.590759|9.305876|0.210536|5.716960|6.813350|8.903254|17.563811|8.854264|7.286129|13.470493|6.739996|0.051959|0.051831|0.060789|0.078417|0.061412|0.074367|0.080489|0.087616|0.080252|0.080530|0.078725|0.068924|0.072221|0.127109|0.134246|0.198731|0.139254|0.174495|0.500000| |1.949155|1.908769|2.086589|2.403373|2.483065|2.198458|2.648005|2.763489|2.896014|2.901199|2.769519|2.654697|2.855549|4.759588|0.110325|0.103319|3.207805|0.079016|2.829453|0.071057|2.507454|4.820503|3.277927|0.089949|5.652694|4.052560|0.104722|3.731430|0.121750|5.548347|7.595849|0.146039|4.942614|5.522799|8.787506|17.562339|8.983206|6.798305|10.379186|7.252545|0.049939|0.048384|0.055457|0.077134|0.060750|0.073286|0.079225|0.073643|0.069089|0.071538|0.074111|0.061956|0.067454|0.108247|0.132089|0.139029|0.123274|0.215513|0.303961|0.500000| |1.686588|1.685212|1.859121|2.107453|2.107866|1.864031|2.388687|2.563878|2.858430|2.950520|2.694417|2.444859|3.174481|5.682578|0.131365|0.117517|4.305873|0.103997|3.614728|0.085384|3.297567|6.554164|4.516733|0.116908|7.087759|6.842191|0.186691|6.057913|0.207689|8.743910|12.427687|0.182334|7.114279|5.729351|6.634776|8.716726|17.617679|4.433862|6.853091|5.116429|0.043292|0.043229|0.050522|0.064232|0.050867|0.067381|0.081045|0.073099|0.062805|0.079668|0.084366|0.077768|0.090837|0.145792|0.219869|0.132030|0.128563|0.192395|0.172467|0.213397|0.500000| |1.958784|1.973945|2.227724|2.584956|2.547851|2.186668|3.043139|3.299777|3.787835|3.984312|3.560901|3.148625|4.230606|8.245008|0.207589|0.176013|5.439032|0.124500|4.293606|0.102297|3.549034|6.689926|4.815213|0.120340|8.515173|6.821357|0.154675|6.836367|0.259014|8.635983|12.343243|0.223714|5.646738|4.907217|5.487163|8.897388|17.704293|4.121209|6.956751|4.581526|0.049505|0.050061|0.060510|0.078395|0.058801|0.084166|0.105094|0.094802|0.078896|0.101719|0.107799|0.083441|0.095222|0.126545|0.146563|0.128115|0.107981|0.138240|0.217034|0.215999|0.303410|0.500000| |1.508477|1.471731|1.553189|1.703353|1.759990|1.644327|1.791272|1.810317|1.853027|1.878419|1.857025|1.814878|1.875943|2.943485|0.063603|0.063439|2.119065|0.053807|2.015938|0.051520|1.915157|3.787223|2.434382|0.071051|4.018391|2.749394|0.077084|2.412438|0.071395|3.917987|4.673899|0.090658|3.957970|5.211022|7.250679|5.016113|3.849724|9.239276|10.789177|26.112014|0.039785|0.038252|0.041653|0.052528|0.046081|0.048783|0.050750|0.051014|0.049173|0.049328|0.049516|0.048970|0.051572|0.093947|0.111564|0.125274|0.150986|0.232586|0.121913|0.141004|0.107240|0.091165|0.500000| 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