Version2.2
2021-02-11T14:41:39Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
06-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)(C)NC(=O)[C@@H](c1c(cc(cc1O)O)O)N(C)C(=O)CCC2CCCCC2 C36525837
RHF
6-31G(d)
(6D,7F)
CC(C)(C)NC(=O)[C@@H](c1c(cc(cc1O)O)O)N(C)C(=O)CCC2CCCCC2
C01[X(C22H34N2O5)]
183
C1
503
CN([C@H](c1c(O)cc(cc1O)O)C(=O)NC(C)(C)C)C(=O)CCC1CCCCC1
CN([C@H](c1c(O)cc(cc1O)O)C(=O)NC(C)(C)C)C(=O)CCC1CCCCC1
CN([C@@H](C(=O)NC(C)(C)C)c1c(O)cc(O)cc1O)C(=O)CCC2CCCCC2
InChIKey=NHIFJYLUAOEVEA-HXUWFJFHSA-N
InChI=1S/C22H34N2O5/c1-22(2,3)23-21(29)20(19-16(26)12-15(25)13-17(19)27)24(4)18(28)11-10-14-8-6-5-7-9-14/h12-14,20,25-27H,5-11H2,1-4H3,(H,23,29)/t20-/m1/s1
InChI=1/C22H34N2O5/c1-22(2,3)23-21(29)20(19-16(26)12-15(25)13-17(19)27)24(4)18(28)11-10-14-8-6-5-7-9-14/h12-14,20,25-27H,5-11H2,1-4H3,(H,23,29)/t20-/m1/s1/f/h23H
CC(C)(C)NC(=O)[C@@H](c1c(cc(cc1O)O)O)N(C)C(=O)CCC2CCCCC2
C01[X(C22H34N2O5)]
183
C01
503
CN([C@H](c1c(O)cc(cc1O)O)C(=O)NC(C)(C)C)C(=O)CCC1CCCCC1
CC([NH][C]([O])[C@@H]([C]1[C]([CH][C]([CH][C]1O)O)O)[N]([C](=O)CCC1CCCCC1)C)(C)C
CN([C@@H]([C]([O])NC(C)(C)C)[C]1[C](O)[CH][C](O)[CH][C]1O)C(=O)CCC2CCCCC2
InChIKey=NHIFJYLUAOEVEA-HXUWFJFHSA-N
InChI=1S/C22H34N2O5/c1-22(2,3)23-21(29)20(19-16(26)12-15(25)13-17(19)27)24(4)18(28)11-10-14-8-6-5-7-9-14/h12-14,20,25-27H,5-11H2,1-4H3,(H,23,29)/t20-/m1/s1
InChI=1/C22H34N2O5/c1-22(2,3)23-21(29)20(19-16(26)12-15(25)13-17(19)27)24(4)18(28)11-10-14-8-6-5-7-9-14/h12-14,20,25-27H,5-11H2,1-4H3,(H,23,29)/t20-/m1/s1/f/h23H
2913.3639224093
-1336.1521836
1-A
17229.8744
110
393
503
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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12.31577
-3.0093 -3.3639 0.9634
4.6152
|XX|YY|ZZ|XY|XZ|YZ|
-180.3810 -165.2977 -184.0691 -10.9476 16.0537 1.6300
|XX|YY|ZZ|XY|XZ|YZ|
-3.7984 11.2849 -7.4865 -10.9476 16.0537 1.6300
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-28.4091 1.3933 -3.1259 48.9221 -36.1054 46.8499 2.7341 4.7864 59.0785 20.8424
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-16414.5927 -5221.3993 -1590.8952 -160.9449 117.2369 5.9749 250.6428 22.4455 21.0517 -3539.6524 -2972.7353 -1126.2324 124.4793 213.0611 56.2236
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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|
9.2767 15.0591 19.8534 33.8976 44.8746 51.6435 63.5136 83.6691 87.8103 119.9690 126.3291 127.6177 133.6267 159.9702 168.7089 176.7250 197.7547 223.7745 239.8735 242.1505 245.1714 249.0155 264.2530 280.2458 292.7531 303.6293 315.5261 316.6209 349.1603 353.9568 367.4100 376.6403 380.4909 386.2329 413.6710 427.0721 434.0672 464.1166 472.8903 480.3452 486.5258 502.6060 507.3426 515.5354 551.9530 575.3071 593.8865 630.4415 640.5427 645.2148 676.7616 690.8829 698.2972 704.5611 724.1793 752.1994 781.8771 815.1138 824.6822 846.9933 862.3268 867.9938 897.4469 903.8224 908.1184 913.2783 932.3989 940.4708 960.2006 967.4192 1004.5479 1009.6198 1011.9625 1028.3293 1038.7703 1052.8636 1059.8554 1084.2339 1112.2642 1118.8187 1119.6114 1132.7435 1155.3841 1159.1663 1160.8403 1176.5771 1177.3185 1192.5005 1205.3947 1221.7025 1243.3426 1254.9611 1265.5575 1281.3148 1300.9778 1308.0661 1326.2305 1346.6444 1352.1568 1363.5007 1371.6604 1378.7535 1382.3924 1390.9039 1404.3541 1412.2975 1414.8864 1422.4078 1450.5169 1454.7996 1460.2523 1481.0448 1495.6192 1507.4601 1517.8321 1523.3754 1528.1579 1530.5966 1535.1525 1547.9585 1556.2317 1556.9862 1558.8015 1585.3275 1589.7638 1609.0053 1615.0968 1622.8443 1629.2591 1634.4931 1637.0183 1637.8549 1638.8090 1639.7533 1640.6978 1641.9655 1642.8775 1647.8082 1654.6288 1658.9899 1664.9303 1669.1646 1671.0199 1674.8908 1731.3575 1783.0907 1826.8337 1860.0956 1895.6148 3149.8056 3176.7270 3182.3681 3182.8512 3183.9951 3186.5815 3202.2038 3210.5227 3216.5103 3218.4975 3221.6963 3227.0359 3228.6167 3230.5181 3233.3323 3238.3620 3248.4423 3253.1167 3262.2578 3269.3388 3272.4097 3274.7143 3290.6983 3321.6313 3325.6651 3331.2227 3377.6626 3385.9864 3401.7611 3416.2786 3876.7600 3887.3128 3921.4106 4114.2539
4.1096 4.7402 3.0322 3.9130 4.7847 4.0456 4.9912 3.8776 4.6395 4.0701 1.9721 3.0144 2.1482 4.0124 2.4059 2.8149 3.6320 5.5214 2.4146 1.1857 2.1838 4.4192 4.7038 5.5001 1.1351 5.0893 2.5329 1.1604 1.8417 2.9274 5.9215 2.5666 1.1357 5.0500 4.9443 2.7394 4.2403 3.0146 3.0317 2.4352 2.9600 3.0631 2.6497 1.5637 2.4067 6.7381 1.9595 4.1299 2.4756 5.4164 3.7870 3.5292 3.0532 1.4190 2.5639 1.1761 4.3572 2.8092 3.7577 2.9888 1.5839 1.7431 3.5322 2.7429 2.8375 2.1952 1.5962 4.4943 1.8232 2.0398 1.4136 2.2775 1.6940 1.9650 3.8952 2.4088 1.1947 1.5853 3.6772 1.7860 3.4784 2.4153 1.4846 1.3714 3.0701 1.8006 1.4007 2.4812 1.9499 2.5222 1.7635 1.3510 1.6784 3.8492 1.9319 1.4246 1.5190 1.6129 2.5413 2.2542 2.1083 2.6191 2.4509 1.3288 1.2865 1.3769 1.2035 2.2473 1.2264 1.3722 1.4247 1.2104 1.3796 1.4167 3.6890 1.4155 1.5203 1.5404 1.5866 1.5881 1.2845 1.2881 1.7009 1.2387 1.8872 1.5033 1.0957 1.0478 1.0886 1.0993 1.1130 1.0518 1.1363 1.1149 1.1209 1.1563 1.0977 2.5730 1.0547 1.1046 1.1276 1.1429 1.0584 2.5237 1.9470 5.6028 5.7213 11.1415 5.9106 1.0836 1.0702 1.0650 1.0668 1.0765 1.0611 1.0380 1.0399 1.0687 1.0407 1.0824 1.0826 1.0983 1.0881 1.0884 1.1041 1.0466 1.1007 1.1041 1.1032 1.1031 1.1034 1.1011 1.0997 1.0993 1.0968 1.0931 1.1002 1.0845 1.0935 1.0691 1.0789 1.0690 1.0667
0.0002 0.0006 0.0007 0.0026 0.0057 0.0064 0.0119 0.0160 0.0211 0.0345 0.0185 0.0289 0.0226 0.0605 0.0403 0.0518 0.0837 0.1629 0.0819 0.0410 0.0773 0.1615 0.1935 0.2545 0.0573 0.2764 0.1486 0.0685 0.1323 0.2161 0.4710 0.2145 0.0969 0.4439 0.4985 0.2944 0.4707 0.3826 0.3994 0.3311 0.4128 0.4559 0.4018 0.2449 0.4320 1.3140 0.4072 0.9671 0.5984 1.3285 1.0219 0.9925 0.8772 0.4150 0.7922 0.3921 1.5694 1.0997 1.5057 1.2633 0.6939 0.7737 1.6762 1.3202 1.3787 1.0788 0.8176 2.3421 0.9904 1.1248 0.8405 1.3678 1.0221 1.2242 2.4764 1.5733 0.7907 1.0980 2.6803 1.3172 2.5690 1.8259 1.1676 1.0857 2.4375 1.4686 1.1439 2.0789 1.6693 2.2180 1.6062 1.2536 1.5839 3.7234 1.9265 1.4361 1.5742 1.7233 2.7375 2.4692 2.3371 2.9334 2.7595 1.5147 1.4949 1.6181 1.4195 2.6790 1.5203 1.7110 1.7899 1.5643 1.8182 1.8968 5.0074 1.9354 2.0918 2.1262 2.2031 2.2420 1.8329 1.8398 2.4351 1.8342 2.8102 2.2930 1.6840 1.6259 1.7026 1.7303 1.7573 1.6624 1.7981 1.7661 1.7778 1.8368 1.7456 4.1162 1.7013 1.7912 1.8416 1.8761 1.7412 4.1711 3.4387 10.4954 11.2497 22.7125 12.5136 6.3340 6.3632 6.3548 6.3676 6.4301 6.3484 6.2708 6.3151 6.5143 6.3519 6.6194 6.6427 6.7453 6.6906 6.7041 6.8218 6.5070 6.8632 6.9228 6.9475 6.9598 6.9719 7.0251 7.1484 7.1632 7.1714 7.3477 7.4320 7.3944 7.5192 9.4671 9.6053 9.6856 10.6384
1.3086 0.3742 0.0444 0.1345 0.1168 0.4671 0.3984 4.5845 1.3302 3.7306 0.3202 1.3194 0.0444 7.9957 0.6233 3.5775 7.5839 2.8090 0.2294 0.5412 0.1222 0.4844 4.6964 1.7276 0.9288 6.3368 14.9829 1.9305 0.0130 4.0068 5.2046 1.0518 125.8755 28.7361 5.8722 0.2417 0.9778 2.7244 0.7970 16.6390 2.1493 4.8735 39.5900 48.8399 2.9953 13.4617 3.1720 22.5833 4.8419 7.5594 39.2659 9.6854 21.1154 103.1980 27.9559 145.5212 3.8178 2.1834 3.4941 6.0537 1.0877 2.3901 16.1726 46.3897 40.5085 4.5601 52.0595 10.8376 5.4812 0.9445 0.7219 0.8043 0.0405 4.3084 11.2803 6.0515 0.1912 1.0944 21.7483 0.2832 19.2778 14.0229 1.6380 0.8719 21.8273 7.2456 0.6525 1.7760 4.0818 39.4207 135.2711 9.0796 18.5037 73.9661 183.5126 3.7035 1.1845 76.5492 55.5151 141.0033 115.6780 15.9380 38.4641 7.7463 11.3320 20.4327 8.5037 95.3851 19.5465 41.7582 17.6811 1.2986 36.1887 6.7859 52.3379 135.9220 95.1021 14.8446 23.5060 1.0245 9.3500 16.0046 16.7909 14.5540 179.8648 18.9746 2.9279 0.2704 0.4791 2.0192 0.6408 1.9592 15.9186 7.5612 5.8508 44.7181 10.7598 72.1740 3.0461 0.4334 45.5797 32.1149 11.1696 84.0562 470.7242 191.8503 419.8411 428.8194 162.8815 12.0682 17.9829 10.2554 34.7740 6.4490 59.8675 19.2613 33.8571 1.7910 21.7560 14.8527 98.3281 70.8320 79.5375 16.3701 136.9332 46.5287 8.6107 12.5516 47.4561 36.0022 52.5779 58.7453 1.6846 24.6785 28.4128 8.0590 3.3221 7.7334 0.7609 604.7028 76.7783 686.3647 97.6702
0.6532 0.9752 0.6936 0.6344 1.1014 0.1940 1.5654 1.6499 0.4406 0.4842 0.0827 0.9126 0.2316 2.2294 0.1001 0.1668 1.0574 0.3029 0.6570 0.0959 0.4119 0.2341 1.8002 0.1955 0.0737 0.8900 0.1406 0.0420 0.0824 0.5063 0.3940 0.2117 2.0544 0.7884 1.1261 0.2976 2.2011 0.5950 0.7347 1.2467 0.6597 1.0692 1.2257 0.8957 1.4712 3.6614 0.4256 5.5561 0.6671 14.2599 2.7253 1.6523 0.4643 0.6373 0.5068 0.7623 1.8104 6.4678 3.6503 10.1524 2.8649 3.6187 11.9449 2.0961 6.2838 1.0232 1.4982 2.8832 0.9775 1.8040 0.3151 9.6027 6.9455 6.7400 3.2855 0.8564 0.0232 3.2169 5.1341 18.3602 4.2453 1.8619 8.9123 5.4042 1.1350 7.3901 0.9213 8.1361 6.3131 2.6958 5.7919 2.1937 1.9859 7.2126 0.3429 4.6175 3.5338 1.2642 7.5775 2.5925 1.2094 3.2007 3.4582 5.7525 5.5321 9.5679 28.9669 1.6932 11.5877 5.3107 8.3592 3.5884 1.1396 1.6633 10.2751 1.1340 1.6523 2.3340 3.3828 7.6583 1.1433 1.5878 2.9739 0.7483 1.8697 15.2961 8.0371 5.4561 23.7307 14.6098 10.5890 18.1111 26.9561 16.3507 2.8598 14.3148 3.8389 1.3745 3.4382 1.4377 11.8072 9.1474 2.3401 2.3761 2.5427 12.3560 25.7273 3.9180 5.8947 44.3839 5.6309 31.3086 10.7134 222.9720 27.5616 27.7502 7.7757 41.1118 245.2823 9.3465 55.6181 91.3659 123.1188 257.2035 38.4419 104.8028 65.8874 20.9853 60.7516 60.7783 3.4888 135.4670 9.4634 60.2626 69.8400 98.3376 39.8743 13.2052 106.5447 84.9261 15.7241 107.0809 101.4649
0.7499 0.7490 0.7500 0.7474 0.7446 0.7491 0.7489 0.7070 0.7121 0.5774 0.3218 0.6759 0.6488 0.2543 0.5805 0.5922 0.0939 0.6421 0.1818 0.3228 0.2125 0.0910 0.6813 0.7498 0.7208 0.7431 0.7129 0.6975 0.0192 0.5312 0.7037 0.7111 0.7484 0.4937 0.6987 0.4880 0.5900 0.4735 0.6797 0.4304 0.7270 0.3353 0.2111 0.4232 0.2484 0.7496 0.5424 0.0852 0.2235 0.0993 0.7498 0.7223 0.7199 0.5269 0.4193 0.7500 0.0688 0.1118 0.2071 0.1928 0.2729 0.1414 0.0994 0.2766 0.2355 0.4660 0.7118 0.5715 0.4373 0.6890 0.6378 0.6676 0.7479 0.5890 0.2727 0.6936 0.7212 0.7322 0.1691 0.6809 0.1520 0.2280 0.4994 0.7498 0.4749 0.6832 0.7498 0.6509 0.3421 0.7162 0.2221 0.7454 0.5742 0.1678 0.7415 0.3834 0.4657 0.7352 0.5291 0.1613 0.6968 0.7493 0.2650 0.5889 0.7320 0.6992 0.7132 0.4137 0.7500 0.7488 0.3517 0.7067 0.7451 0.7444 0.1778 0.7157 0.5475 0.6244 0.6803 0.7060 0.6987 0.6460 0.4971 0.7125 0.7389 0.5526 0.6236 0.7497 0.7496 0.7487 0.6767 0.7462 0.7462 0.7463 0.7494 0.7191 0.5802 0.5411 0.7499 0.6257 0.7426 0.7216 0.5848 0.2861 0.7495 0.7408 0.6269 0.3454 0.1712 0.4248 0.6517 0.7420 0.7341 0.2337 0.3968 0.0374 0.2511 0.2110 0.0286 0.4698 0.5184 0.7461 0.2826 0.1105 0.5398 0.0508 0.7449 0.7493 0.7401 0.7374 0.7312 0.6200 0.7462 0.6947 0.4812 0.2788 0.6156 0.0852 0.2891 0.2436 0.4217 0.2491 0.3023
0.8571 0.8565 0.8571 0.8554 0.8536 0.8565 0.8565 0.8284 0.8318 0.7321 0.4869 0.8066 0.7870 0.4055 0.7346 0.7439 0.1717 0.7820 0.3077 0.4881 0.3505 0.1668 0.8105 0.8570 0.8377 0.8526 0.8324 0.8218 0.0376 0.6939 0.8261 0.8312 0.8561 0.6610 0.8226 0.6559 0.7422 0.6427 0.8093 0.6018 0.8419 0.5022 0.3487 0.5947 0.3980 0.8569 0.7033 0.1571 0.3653 0.1807 0.8570 0.8388 0.8372 0.6901 0.5909 0.8571 0.1288 0.2011 0.3431 0.3233 0.4287 0.2477 0.1808 0.4334 0.3813 0.6358 0.8316 0.7273 0.6085 0.8159 0.7788 0.8007 0.8557 0.7414 0.4286 0.8191 0.8380 0.8454 0.2893 0.8101 0.2639 0.3714 0.6662 0.8570 0.6439 0.8118 0.8570 0.7886 0.5098 0.8346 0.3634 0.8541 0.7295 0.2874 0.8515 0.5543 0.6355 0.8474 0.6921 0.2778 0.8213 0.8567 0.4190 0.7413 0.8453 0.8230 0.8326 0.5853 0.8571 0.8564 0.5204 0.8281 0.8539 0.8535 0.3020 0.8343 0.7076 0.7688 0.8098 0.8276 0.8226 0.7850 0.6641 0.8321 0.8498 0.7118 0.7682 0.8570 0.8569 0.8563 0.8072 0.8547 0.8546 0.8547 0.8567 0.8366 0.7343 0.7022 0.8571 0.7697 0.8523 0.8383 0.7380 0.4450 0.8568 0.8511 0.7706 0.5135 0.2924 0.5963 0.7891 0.8519 0.8467 0.3789 0.5682 0.0721 0.4014 0.3485 0.0557 0.6393 0.6828 0.8546 0.4406 0.1990 0.7011 0.0967 0.8538 0.8567 0.8507 0.8489 0.8447 0.7654 0.8547 0.8198 0.6497 0.4361 0.7620 0.1571 0.4485 0.3917 0.5932 0.3988 0.4642
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
6 6 6 6 7 6 8 6 1 6 6 6 6 6 6 8 8 8 7 6 6 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
9204.4036 22696.2313 28174.8313
0.99977 -0.02110 0.00322 0.02113 0.99974 -0.00838 -0.00304 0.00845 0.99996
1
0.00941 0.00382 0.00307
0.19607 0.07952 0.06406
13.35 21.67 28.56 48.77 64.56 74.30 91.38 120.38 126.34 172.61 181.76 183.61 192.26 230.16 242.73 254.27 284.52 321.96 345.12 348.40 352.75 358.28 380.20 403.21 421.21 436.85 453.97 455.55 502.36 509.26 528.62 541.90 547.44 555.70 595.18 614.46 624.53 667.76 680.38 691.11 700.00 723.14 729.95 741.74 794.14 827.74 854.47 907.06 921.60 928.32 973.71 994.03 1004.69 1013.71 1041.93 1082.25 1124.95 1172.77 1186.53 1218.63 1240.70 1248.85 1291.23 1300.40 1306.58 1314.00 1341.51 1353.13 1381.51 1391.90 1445.32 1452.62 1455.99 1479.54 1494.56 1514.84 1524.90 1559.97 1600.30 1609.73 1610.87 1629.77 1662.34 1667.78 1670.19 1692.83 1693.90 1715.74 1734.29 1757.76 1788.89 1805.61 1820.85 1843.53 1871.82 1882.02 1908.15 1937.52 1945.45 1961.77 1973.51 1983.72 1988.95 2001.20 2020.55 2031.98 2035.71 2046.53 2086.97 2093.13 2100.98 2130.89 2151.86 2168.90 2183.82 2191.80 2198.68 2202.19 2208.74 2227.17 2239.07 2240.16 2242.77 2280.93 2287.32 2315.00 2323.76 2334.91 2344.14 2351.67 2355.30 2356.51 2357.88 2359.24 2360.60 2362.42 2363.73 2370.83 2380.64 2386.92 2395.46 2401.56 2404.22 2409.79 2491.04 2565.47 2628.41 2676.26 2727.37 4531.87 4570.60 4578.72 4579.41 4581.06 4584.78 4607.26 4619.23 4627.84 4630.70 4635.30 4642.98 4645.26 4648.00 4652.04 4659.28 4673.78 4680.51 4693.66 4703.85 4708.27 4711.58 4734.58 4779.09 4784.89 4792.89 4859.70 4871.68 4894.38 4915.26 5577.79 5592.98 5642.04 5919.49
0.587743
0.616129
0.617073
0.525937
-1335.564441
-1335.536055
-1335.535110
-1335.626247
3.056750D-04
MUNgauss
RevisionA2.1
retrievium
11-Feb-2021
DUDE CC(C)(C)NC(=O)[C@@H](c1c(cc(cc1O)O)O)N(C)C(=O)CCC2CCCCC2 C36525837
RHF
6-31G(d)
(6D,10F)
C1
406.246772
|X|Y|Z|
65.002959 108.603074 34.782835
62.620050
17
|36.858105|
|12.427992|36.858105|
|7.542476|12.428628|36.858105|
|7.603550|12.436079|7.603194|36.858105|
|7.706727|12.890092|7.711152|7.936929|53.358707|
|6.152341|7.575193|6.129448|5.142261|19.412686|36.858105|
|6.142853|6.601707|6.145277|4.401059|11.560604|15.681725|73.516695|
|4.249936|4.947608|4.235247|4.013341|10.722334|12.410312|14.031638|36.858105|
|4.091242|4.953036|4.095931|4.325335|10.911301|9.129225|10.550696|17.805662|0.500000|
|3.746905|3.927369|3.347907|3.313631|7.385683|7.344774|10.735781|12.477069|0.253823|36.858105|
|3.594530|3.521163|3.088646|2.927420|6.054031|5.955274|10.405835|7.259366|0.155412|13.517500|36.858105|
|3.019977|2.890416|2.556156|2.504136|4.707033|4.209061|7.404297|4.908119|0.117404|7.809808|13.747986|36.858105|
|2.709804|2.639093|2.315153|2.374081|4.291049|3.641616|6.108541|4.396757|0.113088|6.779926|7.959036|13.798753|36.858105|
|2.759672|2.781563|2.405655|2.552554|4.663036|3.872687|6.138141|5.012550|0.137101|7.797979|6.864965|7.931665|13.764477|36.858105|
|3.175340|3.327369|2.832433|3.002798|5.957321|5.102074|7.555437|7.620445|0.212879|13.535715|7.951653|6.890928|7.976090|13.766152|36.858105|
|2.993073|3.264240|2.778401|3.086968|5.843492|4.616349|6.629829|6.722849|0.229986|7.879468|5.208392|4.636894|5.321162|8.267296|14.144482|73.516695|
|2.343535|2.256732|2.007862|2.066623|3.540366|2.914034|4.990252|3.355092|0.088206|4.585568|5.286842|8.170963|14.161073|7.988741|5.244351|7.222816|73.516695|
|3.800386|3.632270|3.314406|2.906804|5.971383|6.085870|12.645004|6.204432|0.130790|7.849811|14.212049|8.306156|5.334276|4.633895|5.207366|7.009034|7.324735|73.516695|
|3.440012|4.047366|3.856490|3.385909|7.685348|7.759789|11.308902|12.942253|0.261906|7.507568|5.557959|4.087092|3.698534|4.109564|5.624771|9.494328|5.241485|9.285916|53.358707|
|3.189272|3.588049|3.633301|2.946187|6.189309|6.261230|11.329652|7.503541|0.157081|5.848284|5.292940|3.958773|3.413166|3.532828|4.393002|7.046384|4.968511|10.095350|17.747889|36.858105|
|2.940991|3.498276|3.360814|3.131113|6.322292|5.420489|7.991471|7.892534|0.222826|5.599558|4.234192|3.406120|3.275466|3.776385|5.024939|9.633232|4.779787|6.887335|19.145917|7.715639|36.858105|
|2.880600|3.434541|3.172673|3.221393|6.219109|4.916802|7.008790|7.100577|0.246076|5.388704|3.938911|3.279125|3.297324|3.993710|5.414364|11.957601|4.828034|6.157738|11.547663|5.322504|15.679808|73.516695|
|2.483254|2.902387|2.933731|2.639558|4.847820|4.021514|6.451560|4.994804|0.136392|4.009822|3.357437|2.829379|2.719159|3.019580|3.693440|6.928058|4.121966|5.719180|10.507057|6.637367|12.533498|14.266242|36.858105|
|2.213467|2.590486|2.612710|2.462019|4.186660|3.260595|5.204879|3.870655|0.112730|3.233886|2.734931|2.389345|2.361097|2.649833|3.149478|6.196729|3.662217|4.615978|6.882171|4.352546|7.520797|12.303126|12.452330|36.858105|
|1.933976|2.222904|2.294167|2.120981|3.454505|2.676599|4.431842|3.026908|0.085819|2.624505|2.316334|2.065308|2.031509|2.222783|2.547047|4.868909|3.219084|3.996981|5.174876|3.598378|4.865113|7.911433|7.413767|12.407681|36.858105|
|1.771599|2.030870|2.086488|1.990387|3.092095|2.325611|3.837394|2.576113|0.074626|2.267132|2.009509|1.819801|1.812485|1.988767|2.245293|4.359862|2.908741|3.451929|4.153812|2.843621|3.780141|6.622679|4.881501|7.565075|12.397758|36.858105|
|1.579868|1.783797|1.850967|1.746878|2.660583|2.003358|3.371546|2.173625|0.061989|1.950496|1.769084|1.621061|1.608972|1.737345|1.924219|3.665594|2.615622|3.074729|3.445118|2.445253|2.977137|5.141356|3.725540|4.889234|7.469386|12.444038|36.858105|
|1.485351|1.652369|1.703898|1.602509|2.471658|1.889350|3.209887|2.069470|0.058283|1.898205|1.742863|1.613962|1.605145|1.720521|1.880323|3.539345|2.627959|3.027864|3.285622|2.379636|2.798947|4.781341|3.511714|4.325811|6.379452|7.532324|12.451462|36.858105|
|1.575504|1.748978|1.809590|1.666502|2.642194|2.061112|3.530245|2.279603|0.063089|2.091125|1.929795|1.776135|1.749670|1.863484|2.044820|3.791503|2.847613|3.372415|3.721902|2.769102|3.160022|5.198257|4.174598|4.853514|7.476179|6.468619|7.554861|12.452620|36.858105|
|1.765705|1.980291|2.028166|1.874268|3.063798|2.417530|4.076650|2.757976|0.076572|2.496692|2.254817|2.047699|2.020883|2.184453|2.443520|4.576040|3.237955|3.889917|4.667430|3.392710|4.176767|6.745154|6.048377|7.429612|12.393798|7.567903|6.453872|7.517151|12.433454|36.858105|
|17.627162|8.770626|6.870570|5.509628|9.380669|6.560973|13.467267|4.399362|0.111471|3.957774|3.984999|3.288995|2.849613|2.826455|3.231475|5.241983|4.361774|7.933025|4.887982|3.463145|2.975238|5.049301|2.527337|2.209076|1.940307|1.756675|1.573524|1.491220|1.597010|1.789736|0.500000|
|17.555730|8.791765|5.487638|6.952949|9.584571|5.692780|9.506878|4.237577|0.116081|3.927404|3.748222|3.212084|2.928514|2.997438|3.415722|5.703377|4.496289|6.749327|4.513658|3.008404|2.868354|5.111805|2.392825|2.148935|1.867528|1.719515|1.530317|1.444649|1.527474|1.715707|0.300887|0.500000|
|17.551207|8.829250|6.876774|6.955803|7.607100|4.626677|8.411382|3.439792|0.093175|3.088177|3.004256|2.604921|2.366456|2.396286|2.694473|4.576186|3.718927|5.666275|3.969415|2.756138|2.559623|4.469543|2.220607|2.012300|1.786587|1.654391|1.489891|1.398849|1.474551|1.633720|0.301198|0.301029|0.500000|
|6.881840|8.827283|17.551434|6.946998|7.608356|4.617844|8.418848|3.432052|0.093236|2.849723|2.685642|2.285377|2.086062|2.149838|2.471897|4.321980|3.269867|5.120951|4.304406|3.034164|2.827430|4.808067|2.531749|2.304052|2.064567|1.907051|1.715259|1.580416|1.664990|1.839058|0.169879|0.140660|0.205926|0.500000|
|5.487368|8.792064|17.550197|6.960419|9.582823|5.653963|9.497508|4.208331|0.116220|3.233429|2.909729|2.417491|2.221169|2.342745|2.781277|4.972411|3.427636|5.442199|5.481797|3.721237|3.638688|6.098046|3.219927|2.905019|2.539770|2.313728|2.033717|1.844610|1.951147|2.194786|0.140330|0.122913|0.140662|0.301068|0.500000|
|6.867088|8.775403|17.626282|5.510576|9.399283|6.543875|13.497207|4.388378|0.111728|3.490412|3.317145|2.705039|2.394054|2.444214|2.867545|4.872421|3.680111|6.607031|5.569180|4.076718|3.428138|5.563268|3.024206|2.619130|2.317033|2.072252|1.849371|1.719776|1.850245|2.073828|0.204869|0.140375|0.169497|0.301106|0.300699|0.500000|
|6.942084|8.760617|5.502051|17.539821|9.768229|4.840618|7.218969|3.987293|0.122625|3.423295|2.997169|2.601704|2.509625|2.729546|3.193629|5.896393|3.884366|5.144659|4.434676|2.793893|3.037706|5.704765|2.527806|2.372048|2.032812|1.916875|1.680208|1.551045|1.608777|1.813143|0.141340|0.209110|0.172083|0.141347|0.141507|0.122815|0.500000|
|5.501798|8.759424|6.937263|17.537926|9.775671|4.833914|7.220197|3.980136|0.122799|3.196999|2.768949|2.370342|2.271085|2.476086|2.939201|5.530479|3.517482|4.845681|4.750233|2.983770|3.344434|6.198280|2.835956|2.697490|2.306900|2.182228|1.895937|1.715990|1.772696|2.000448|0.122780|0.141444|0.141419|0.171683|0.209233|0.141350|0.300145|0.500000|
|6.929148|8.822974|6.931838|17.581679|7.723866|4.144133|6.717052|3.309705|0.096703|2.828886|2.576986|2.248123|2.130010|2.254748|2.584844|4.681241|3.351560|4.619267|3.925487|2.594365|2.684817|4.862069|2.333014|2.197248|1.933923|1.831696|1.630230|1.497401|1.550101|1.720544|0.141324|0.171295|0.208669|0.208464|0.171641|0.141313|0.301756|0.301713|0.500000|
|6.005771|9.010348|5.992021|7.921716|26.084984|9.545198|10.912429|7.677043|0.264476|5.352815|4.162155|3.329716|3.156663|3.565451|4.647688|8.679863|4.632809|6.918307|7.495060|4.187252|4.892193|9.200057|3.652059|3.245762|2.624556|2.376924|2.018981|1.863847|1.973857|2.304613|0.145642|0.166972|0.130624|0.130384|0.166231|0.145555|0.219560|0.219144|0.152162|0.500000|
|2.831127|2.652559|2.390356|2.298083|4.163033|3.662450|6.738082|4.012453|0.096836|5.599515|8.955100|17.771733|8.909982|5.641908|4.965604|6.537761|13.192772|13.630779|4.754083|3.545177|2.943419|4.987750|2.531422|2.156053|1.901202|1.682602|1.517226|1.517667|1.670732|1.899536|0.086887|0.082859|0.068989|0.060166|0.062383|0.070912|0.065820|0.060167|0.058231|0.080744|0.500000|
|2.474209|2.508076|2.182848|2.366766|4.112892|3.286965|5.216767|4.123501|0.117979|5.600868|4.949094|5.625623|8.836014|17.727591|8.983851|13.622363|12.671020|6.531075|4.801008|3.040887|3.404950|6.598970|2.793175|2.532293|2.139111|1.944236|1.701636|1.688636|1.809876|2.110328|0.069333|0.074744|0.060637|0.054771|0.059550|0.060930|0.070787|0.064345|0.058515|0.088915|0.123605|0.500000|
|2.985061|3.372200|2.925404|3.180798|6.162445|4.889831|6.886774|7.551298|0.280953|7.368050|4.835461|4.127874|4.456446|6.167163|9.819700|35.405408|6.218542|6.821661|8.785678|4.443944|7.168373|18.001793|4.751688|4.209697|3.160212|2.787279|2.292253|2.193695|2.359381|2.910343|0.081596|0.086746|0.071411|0.070315|0.083546|0.080050|0.092831|0.091240|0.074834|0.145136|0.093259|0.158371|0.500000|
|2.204213|2.144007|1.905537|1.997622|3.354771|2.706440|4.566540|3.133812|0.084634|4.147484|4.443347|6.079330|10.042566|7.862390|5.019718|7.305982|35.755387|6.255224|3.777716|2.588974|2.596598|4.753695|2.247798|2.030289|1.784506|1.626460|1.461375|1.468839|1.580768|1.795863|0.063195|0.066271|0.054987|0.048653|0.051185|0.054051|0.059024|0.053462|0.050657|0.069634|0.151367|0.229790|0.097090|0.500000|
|4.461539|4.311754|3.954502|3.288454|7.201457|8.015903|19.434195|7.077116|0.143304|7.489542|9.886358|6.119479|4.437155|4.122828|4.865854|6.878162|6.236227|35.370505|7.909134|6.359629|4.128965|6.458977|3.388724|2.712427|2.336076|2.012962|1.785743|1.740012|1.934173|2.233099|0.150637|0.119544|0.101307|0.093087|0.099770|0.126869|0.089175|0.085084|0.080902|0.123988|0.155700|0.093140|0.107231|0.085745|0.500000|
|3.331615|3.815758|4.111291|3.070744|6.314493|6.183234|12.047190|6.194132|0.137095|4.721837|4.403350|3.396133|2.940339|3.015295|3.659497|6.023906|4.383248|8.825206|12.249444|17.593085|6.271357|8.146160|5.873581|4.088025|3.505480|2.799743|2.437311|2.338929|2.703160|3.225572|0.101219|0.084652|0.080738|0.094270|0.118320|0.133066|0.078788|0.086684|0.075792|0.114953|0.086801|0.073368|0.104499|0.063722|0.162265|0.500000|
|2.702510|3.002975|3.060865|2.559340|4.992167|4.661245|8.339171|5.639078|0.129285|4.853867|4.491889|3.599935|3.194115|3.304995|3.962057|6.498366|4.754969|8.298042|12.363016|17.666450|7.278662|8.953001|7.587317|4.730959|4.015234|3.057935|2.640197|2.623670|3.154376|3.951381|0.080483|0.071573|0.066267|0.072965|0.088112|0.093591|0.067937|0.072683|0.063486|0.096870|0.090843|0.080676|0.114142|0.069402|0.135952|0.300401|0.500000|
|3.278997|3.515179|3.475371|2.847538|5.976621|6.264920|12.331315|7.257858|0.145873|6.586650|6.734079|4.776658|3.869453|3.826263|4.646202|6.977060|5.549054|14.140451|12.457589|17.710689|5.821838|7.972895|4.951358|3.555983|3.024059|2.468128|2.162659|2.129141|2.453613|2.929667|0.101775|0.086751|0.078178|0.081638|0.095101|0.109872|0.075970|0.078090|0.070150|0.110194|0.119545|0.089086|0.116767|0.078541|0.242069|0.302034|0.304786|0.500000|
|2.295957|2.604042|2.615655|2.359861|4.289319|3.625384|5.991664|4.541917|0.120087|3.940997|3.405563|2.923840|2.812897|3.082687|3.669771|6.676956|4.288975|5.785382|9.179358|6.540185|9.002745|11.406816|17.543433|8.798746|6.656579|4.433137|3.556128|3.555234|4.436300|6.639435|0.065661|0.061913|0.057230|0.063515|0.077857|0.075820|0.063426|0.069155|0.058547|0.088728|0.073025|0.079188|0.123558|0.064826|0.092720|0.151776|0.239506|0.141473|0.500000|
|2.550864|3.002801|3.158008|2.684088|4.903857|4.087236|6.792247|4.698301|0.123881|3.703717|3.210113|2.684211|2.522268|2.729481|3.291662|5.995464|3.851107|5.698683|9.793697|7.187245|8.889701|10.727425|17.556520|8.813634|6.870040|4.591270|3.668530|3.412899|4.094305|5.520349|0.072714|0.066990|0.063699|0.075379|0.097566|0.092011|0.069982|0.080117|0.066428|0.099528|0.067794|0.069669|0.110357|0.057878|0.095800|0.198448|0.225625|0.142553|0.304388|0.500000|
|2.334933|2.797777|2.829800|2.709280|4.505044|3.382910|5.304723|3.897522|0.117346|3.159371|2.647132|2.300466|2.272502|2.561048|3.069436|6.145548|3.523276|4.480124|6.626973|4.055255|7.026541|12.493367|8.909526|17.550530|8.866976|7.167948|4.632849|3.855247|4.062569|5.467149|0.063814|0.062720|0.059085|0.069118|0.089434|0.077218|0.071936|0.084459|0.066770|0.098706|0.057649|0.068110|0.116176|0.054333|0.074104|0.109420|0.115700|0.092810|0.173859|0.209321|0.500000|
|2.113290|2.438950|2.400422|2.347443|3.955389|3.064407|4.850260|3.734348|0.111235|3.246118|2.720677|2.419234|2.446282|2.797582|3.298911|6.694248|3.806986|4.483080|6.318387|3.905460|6.861597|12.871913|8.868799|17.568409|8.819938|6.806849|4.523887|4.172700|4.531391|6.826669|0.058363|0.057834|0.053341|0.059223|0.072948|0.066446|0.063969|0.070944|0.058168|0.086526|0.060234|0.075567|0.127313|0.059255|0.072023|0.098971|0.117379|0.091955|0.213153|0.173577|0.305352|0.500000|
|1.979076|2.285027|2.416261|2.159595|3.505267|2.720274|4.576327|2.984530|0.083189|2.551584|2.281032|2.017675|1.955047|2.110250|2.418930|4.539364|3.098006|4.016221|5.138802|3.715539|4.594746|7.187590|6.930353|8.887314|17.451843|8.920479|6.848596|5.697782|6.845261|8.903948|0.055390|0.052469|0.050986|0.060425|0.074993|0.068311|0.056735|0.065294|0.054999|0.072816|0.051974|0.055891|0.081052|0.047380|0.065906|0.104623|0.114601|0.085805|0.168452|0.211186|0.211322|0.173841|0.500000|
|1.848999|2.147874|2.218364|2.131822|3.247598|2.396047|3.923870|2.610939|0.076587|2.259515|1.990543|1.791932|1.780906|1.959137|2.228281|4.358287|2.850265|3.426973|4.148510|2.795039|3.756084|6.695044|4.625616|6.975939|8.818884|17.525246|8.828726|5.492086|4.845426|5.504136|0.050495|0.049674|0.048100|0.056382|0.069314|0.060463|0.056674|0.065875|0.054490|0.069797|0.045969|0.053129|0.077524|0.044252|0.055995|0.077628|0.081351|0.067301|0.111509|0.124037|0.218890|0.168780|0.215389|0.500000|
|1.720956|1.959707|1.977793|1.935881|3.000657|2.250704|3.683907|2.531874|0.074245|2.265753|1.997090|1.826202|1.843942|2.043550|2.292901|4.521618|2.969363|3.383219|4.009154|2.694443|3.682301|6.721028|4.534338|6.987889|8.848429|17.486118|8.853992|6.786250|5.680260|6.814384|0.047255|0.046850|0.044568|0.050287|0.060341|0.054332|0.052415|0.058757|0.049373|0.064748|0.046720|0.056140|0.080240|0.046460|0.054357|0.072304|0.080223|0.065828|0.117400|0.112826|0.180689|0.206391|0.174395|0.303527|0.500000|
|1.597242|1.807141|1.904298|1.761674|2.669336|2.009088|3.412655|2.143318|0.060597|1.908116|1.742696|1.588938|1.562086|1.673312|1.856585|3.499682|2.537386|3.064587|3.406143|2.459330|2.885862|4.889487|3.615952|4.508056|6.732612|8.851564|17.493723|8.857555|6.797736|5.665506|0.044286|0.042656|0.042000|0.049165|0.058414|0.053034|0.046656|0.053139|0.045891|0.055760|0.041494|0.045217|0.060600|0.039188|0.049741|0.069394|0.073469|0.060246|0.094877|0.103351|0.121611|0.110896|0.201933|0.214883|0.173743|0.500000|
|1.495864|1.683539|1.738987|1.668917|2.489242|1.852813|3.112031|1.996435|0.057376|1.804077|1.638831|1.512015|1.509401|1.631518|1.794818|3.437023|2.468138|2.840108|3.095747|2.178954|2.647929|4.673709|3.171476|4.077112|5.464948|8.828255|17.532250|8.812673|5.496868|4.839870|0.041165|0.040387|0.039384|0.045104|0.052961|0.047907|0.044756|0.050383|0.043482|0.052716|0.039375|0.044692|0.059245|0.038460|0.045754|0.060351|0.064434|0.054170|0.083901|0.086236|0.111615|0.108723|0.140370|0.212762|0.215028|0.303473|0.500000|
|1.385982|1.531158|1.585952|1.486917|2.264859|1.726595|2.958330|1.866981|0.052341|1.724417|1.600664|1.490843|1.479426|1.572528|1.703904|3.181869|2.439198|2.798918|2.926353|2.144747|2.436042|4.159380|2.975980|3.503079|4.798255|5.487335|8.811331|17.531923|8.816167|5.481934|0.038695|0.037405|0.036464|0.041172|0.047494|0.044523|0.039944|0.044051|0.038869|0.047203|0.039211|0.042901|0.054226|0.037849|0.044639|0.059046|0.065253|0.053897|0.083868|0.081883|0.089095|0.093710|0.127513|0.123225|0.139302|0.214894|0.211338|0.500000|
|1.445191|1.600948|1.631009|1.560964|2.404068|1.834045|3.097074|2.029188|0.057560|1.883605|1.724306|1.609858|1.617989|1.744365|1.893745|3.592933|2.659823|2.964812|3.184738|2.274531|2.729300|4.761775|3.338978|4.144754|5.613251|6.780105|8.855303|17.495274|8.855821|6.767331|0.040208|0.039311|0.037759|0.042041|0.048788|0.045561|0.042298|0.046339|0.040451|0.050692|0.041949|0.047976|0.061683|0.041538|0.047037|0.061270|0.069411|0.057022|0.094918|0.087438|0.102272|0.117666|0.131666|0.139405|0.199720|0.173811|0.214787|0.303312|0.500000|
|1.592551|1.769316|1.857286|1.675681|2.649955|2.070364|3.586212|2.250064|0.061677|2.046247|1.904186|1.742232|1.696878|1.791133|1.969935|3.614381|2.759047|3.375598|3.687591|2.809248|3.060402|4.940966|4.045706|4.479086|6.739069|5.675993|6.799664|8.859850|17.493751|8.852506|0.045000|0.042573|0.041535|0.047566|0.055777|0.053064|0.044586|0.049477|0.043477|0.054471|0.045772|0.047967|0.062283|0.042308|0.054132|0.077880|0.088775|0.068894|0.117301|0.116483|0.107444|0.111054|0.201862|0.126915|0.131426|0.200186|0.139489|0.215019|0.173833|0.500000|
|1.489487|1.634325|1.681434|1.553768|2.463534|1.932063|3.331512|2.140780|0.058873|2.003554|1.871468|1.742796|1.721474|1.819850|1.969393|3.618026|2.825354|3.268832|3.454158|2.600103|2.874101|4.746262|3.664583|4.041114|5.468478|4.847948|5.496926|8.813834|17.532221|8.829337|0.042102|0.040269|0.038762|0.043130|0.049833|0.047939|0.041875|0.045532|0.040257|0.050967|0.045788|0.049249|0.061850|0.043606|0.051600|0.069828|0.082742|0.065159|0.112015|0.098941|0.094829|0.108926|0.140298|0.106718|0.127094|0.139476|0.123210|0.211545|0.214766|0.303524|0.500000|
|1.715618|1.912495|1.926043|1.824354|2.974300|2.338357|3.905484|2.713539|0.076276|2.507901|2.251163|2.070170|2.077452|2.269855|2.517277|4.777827|3.342370|3.815885|4.491512|3.175126|4.067216|6.858264|5.480262|6.879977|8.849081|6.813754|5.666993|6.769872|8.845562|17.481603|0.048136|0.046754|0.044027|0.048600|0.057474|0.054380|0.049553|0.053946|0.046426|0.062782|0.053085|0.061672|0.084284|0.051918|0.060237|0.082047|0.101448|0.077598|0.170793|0.130538|0.142045|0.207294|0.174245|0.139770|0.200948|0.131202|0.126849|0.139106|0.199121|0.173703|0.214922|0.500000|
|1.833939|2.044557|2.098761|1.902833|3.183884|2.568866|4.384223|2.952631|0.080016|2.687119|2.451906|2.213643|2.158336|2.308514|2.585476|4.733232|3.440289|4.264180|5.137922|3.898609|4.479659|6.883749|6.718424|6.748490|8.768509|5.493498|4.839680|5.497380|8.867564|17.537667|0.052168|0.049373|0.046910|0.052581|0.062593|0.060420|0.051050|0.055901|0.048436|0.065729|0.057141|0.061194|0.083384|0.052578|0.067764|0.101484|0.132647|0.092758|0.232570|0.173744|0.138272|0.168431|0.214048|0.123092|0.139507|0.126795|0.106617|0.123459|0.139475|0.215848|0.214097|0.303447|0.500000|
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