Version2.1
2020-12-27T14:33:17Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
02-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC1=CC(=N[C@@H]1C(=O)N2CC[C@@H]3[C@@H](C(=CC(=O)N3CC2)OC)C(=O)N[C@@H](C)c4ccco4)C C39353689
RHF
6-31G(d)
(6D,7F)
CC1=CC(=N[C@@H]1C(=O)N2CC[C@@H]3[C@@H](C(=CC(=O)N3CC2)OC)C(=O)N[C@@H](C)c4ccco4)C
C01[X(C24H30N4O5)]
183
C1
555
COC1=CC(=O)N2[C@@H]([C@@H]1C(=O)N[C@H](c1ccco1)C)CCN(CC2)C(=O)[C@H]1N=C(C=C1C)C
COC1=CC(=O)N2[C@@H]([C@@H]1C(=O)N[C@H](c1ccco1)C)CCN(CC2)C(=O)[C@H]1N=C(C=C1C)C
COC1=CC(=O)N2CCN(CC[C@@H]2[C@@H]1C(=O)N[C@@H](C)c3occc3)C(=O)[C@H]4N=C(C)C=C4C
InChIKey=DZQSRPJNUUTJKC-YVCBRDFCSA-N
InChI=1S/C24H30N4O5/c1-14-12-15(2)25-22(14)24(31)27-8-7-17-21(19(32-4)13-20(29)28(17)10-9-27)23(30)26-16(3)18-6-5-11-33-18/h5-6,11-13,16-17,21-22H,7-10H2,1-4H3,(H,26,30)/t16-,17+,21-,22-/m0/s1
InChI=1/C24H30N4O5/c1-14-12-15(2)25-22(14)24(31)27-8-7-17-21(19(32-4)13-20(29)28(17)10-9-27)23(30)26-16(3)18-6-5-11-33-18/h5-6,11-13,16-17,21-22H,7-10H2,1-4H3,(H,26,30)/t16-,17+,21-,22-/m0/s1/f/h26H
CC1=CC(=N[C@@H]1C(=O)N2CC[C@@H]3[C@@H](C(=CC(=O)N3CC2)OC)C(=O)N[C@@H](C)c4ccco4)C
C01[X(C24H30N4O5)]
183
C01
555
COC1=CC(=O)N2[C@@H]([C@@H]1C(=O)N[C@H](c1ccco1)C)CCN(CC2)C(=O)[C@H]1N=C(C=C1C)C
COC1=CC(=O)N2[C@@H]([C@@H]1C(=O)N[C@H](C1=[CH][CH]=CO1)C)CCN(CC2)C(=O)[C@H]1N=C(C=C1C)C
COC1=CC(=O)N2CCN(CC[C@@H]2[C@@H]1C(=O)N[C@@H](C)c3occc3)C(=O)[C@H]4N=C(C)C=C4C
InChIKey=DZQSRPJNUUTJKC-YVCBRDFCSA-N
InChI=1S/C24H30N4O5/c1-14-12-15(2)25-22(14)24(31)27-8-7-17-21(19(32-4)13-20(29)28(17)10-9-27)23(30)26-16(3)18-6-5-11-33-18/h5-6,11-13,16-17,21-22H,7-10H2,1-4H3,(H,26,30)/t16-,17+,21-,22-/m0/s1
InChI=1/C24H30N4O5/c1-14-12-15(2)25-22(14)24(31)27-8-7-17-21(19(32-4)13-20(29)28(17)10-9-27)23(30)26-16(3)18-6-5-11-33-18/h5-6,11-13,16-17,21-22H,7-10H2,1-4H3,(H,26,30)/t16-,17+,21-,22-/m0/s1/f/h26H
3558.3991805789
-1518.399781
1-A
16648.9133
121
434
555
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12.32421
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6.8135
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-194.8416 -188.7470 -183.2089 11.1858 -18.9870 4.6163
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-5.9091 0.1855 5.7236 11.1858 -18.9870 4.6163
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-52.6495 30.3293 51.8392 -24.8784 115.6836 19.6514 -30.1800 37.8083 -3.9410 49.7741
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
10.6819 18.2217 24.3512 34.2803 45.1954 48.7353 54.8401 64.7231 67.5324 83.2470 96.6403 114.3776 122.6783 141.6594 149.8928 159.9300 171.4551 176.3748 188.9187 206.7175 206.7715 218.5668 222.1667 238.1472 249.3086 260.6475 275.1924 292.5531 299.1874 322.5731 341.2763 345.6905 368.4845 377.7930 395.5624 421.7778 433.6214 439.1123 475.9913 490.0656 511.1062 521.3383 530.8016 554.7768 565.2453 606.9666 620.8200 626.9458 651.8840 659.0145 671.0565 687.3316 695.3653 713.1710 727.2012 769.1168 783.6294 794.6116 809.3498 814.8392 820.5524 856.2401 883.2674 908.4081 913.6845 937.8453 939.5422 960.4466 970.0607 978.8540 988.1233 1001.3792 1006.8618 1010.9806 1012.7508 1029.6441 1032.7534 1063.9544 1072.8714 1087.2047 1099.7743 1109.5387 1117.5372 1119.6960 1132.8197 1142.4887 1161.1221 1165.2975 1170.1337 1183.3043 1189.7695 1204.9601 1214.1627 1233.7442 1249.5073 1255.6495 1265.5591 1284.7875 1294.6037 1313.5693 1320.7056 1330.1890 1339.6263 1341.0045 1366.4822 1378.0500 1378.0873 1389.8954 1395.1605 1405.3368 1416.5991 1419.9927 1444.9049 1454.8930 1456.1723 1479.6802 1481.5768 1485.5380 1486.5552 1497.0019 1529.9472 1532.6393 1550.2930 1551.3826 1557.9124 1559.1715 1562.2595 1562.9940 1567.2185 1611.2924 1613.0637 1619.8304 1622.6398 1623.8919 1630.3869 1635.4231 1635.9438 1637.5982 1642.3683 1644.6639 1647.0133 1657.8709 1660.6534 1666.8685 1710.6486 1730.2394 1799.4001 1819.2208 1847.8753 1888.6912 1909.6030 1913.9053 1935.8876 3193.7577 3201.2923 3206.6885 3207.0750 3208.9540 3215.7601 3215.9846 3231.3152 3231.4320 3247.7340 3259.5906 3269.0543 3280.0217 3298.1937 3298.3488 3306.5064 3308.0439 3311.9810 3312.6885 3315.4329 3320.1816 3343.7994 3353.3246 3361.7382 3402.0656 3431.2903 3435.4217 3447.8957 3482.4862 3901.7954
5.8348 4.9143 4.4399 4.0961 5.0207 5.0278 5.5579 6.2134 5.2662 5.6243 4.8056 4.0736 2.4133 1.2210 2.3064 2.2884 2.8160 3.5630 3.4954 2.9529 4.0160 2.6834 2.7389 2.4964 2.8416 2.7202 1.6362 1.7990 2.3832 3.4386 4.0561 3.4345 4.5591 4.7638 5.5053 4.4834 3.6935 4.3354 2.2823 4.6079 3.5860 3.7622 2.9972 5.2492 3.2989 4.1547 1.4089 3.3086 3.7268 2.9306 3.7969 2.7841 3.0165 4.1467 3.9604 3.8309 3.7310 4.3281 3.7619 4.8085 3.9807 1.2967 3.7197 2.3726 2.6167 1.6105 1.5408 1.6962 5.3950 2.4743 2.8245 2.7376 1.3951 2.6247 2.8296 2.3815 2.9682 2.2716 2.4572 2.9260 1.5507 3.0006 3.0622 1.4921 1.8400 2.6507 1.7589 2.0982 1.7860 2.7488 2.5480 2.2970 2.5749 2.7376 2.7208 2.8048 1.6593 1.7732 1.2713 1.9854 1.5167 1.5490 1.6784 1.6189 2.5719 1.5194 2.8023 1.8086 1.5660 1.4693 1.6347 1.7230 1.4818 1.5659 1.8894 1.6939 2.0053 1.6481 2.1307 1.3642 1.7669 1.6070 1.4466 1.9000 1.4744 1.3262 1.4733 1.3846 1.4918 2.2560 2.2746 1.0674 1.0464 1.0520 1.2232 1.1122 1.0820 1.0707 1.0457 1.0886 1.0477 1.0516 1.1013 1.1828 4.3590 1.9881 8.1047 6.2060 8.3836 8.1425 10.4077 9.3427 10.0853 1.0749 1.0649 1.0443 1.0563 1.0756 1.0467 1.0715 1.0384 1.0608 1.0708 1.1012 1.0949 1.1026 1.0937 1.1019 1.1086 1.1019 1.0903 1.0904 1.1014 1.0973 1.1057 1.0909 1.0919 1.0979 1.0933 1.0941 1.0984 1.1064 1.0786
0.0004 0.0010 0.0016 0.0028 0.0060 0.0070 0.0098 0.0153 0.0142 0.0230 0.0264 0.0314 0.0214 0.0144 0.0305 0.0345 0.0488 0.0653 0.0735 0.0743 0.1012 0.0755 0.0796 0.0834 0.1041 0.1089 0.0730 0.0907 0.1257 0.2108 0.2783 0.2418 0.3647 0.4006 0.5075 0.4699 0.4092 0.4925 0.3047 0.6520 0.5519 0.6025 0.4975 0.9519 0.6210 0.9018 0.3199 0.7662 0.9331 0.7499 1.0074 0.7749 0.8594 1.2426 1.2339 1.3352 1.3499 1.6101 1.4519 1.8811 1.5791 0.5601 1.7098 1.1535 1.2870 0.8346 0.8013 0.9219 2.9912 1.3968 1.6248 1.6174 0.8333 1.5806 1.7099 1.4875 1.8652 1.5150 1.6665 2.0377 1.1050 2.1764 2.2533 1.1022 1.3912 2.0385 1.3971 1.6787 1.4408 2.2677 2.1251 1.9650 2.2365 2.4551 2.5027 2.6055 1.5658 1.7246 1.2554 2.0184 1.5587 1.6149 1.7747 1.7153 2.8295 1.7000 3.1356 2.0585 1.7959 1.7097 1.9328 2.0470 1.8227 1.9529 2.3604 2.1851 2.5934 2.1429 2.7742 1.8012 2.4367 2.2240 2.0485 2.6942 2.1084 1.8996 2.1186 1.9929 2.1588 3.4509 3.4871 1.6501 1.6233 1.6346 1.9157 1.7527 1.7061 1.6917 1.6619 1.7349 1.6745 1.7030 1.7894 1.9362 7.5155 3.5068 15.4611 12.1013 16.8666 17.1132 22.3610 20.1634 22.2689 6.4598 6.4300 6.3269 6.4014 6.5257 6.3772 6.5295 6.3882 6.5261 6.6548 6.8933 6.8942 6.9889 7.0100 7.0627 7.1408 7.1045 7.0465 7.0499 7.1333 7.1270 7.2841 7.2273 7.2707 7.4868 7.5839 7.6079 7.6932 7.9058 9.6749
0.0372 0.1716 0.0375 0.0048 1.7963 4.5575 0.1792 2.3988 1.5785 2.7425 2.0082 0.7283 1.0666 1.3053 3.3626 1.2732 8.1926 2.7624 0.9213 0.1492 1.2247 0.2037 7.4883 1.8295 1.9640 5.7397 2.0697 2.5657 3.1779 5.1594 1.3076 3.1694 5.2862 3.6904 2.4414 29.9824 18.1878 16.5721 7.7913 3.8937 3.9262 5.0379 5.2680 6.8771 20.3687 1.8622 93.9709 32.0146 25.3712 8.4990 14.2123 7.8023 2.3863 5.8065 4.4271 7.0365 0.3864 7.1674 3.0242 20.5144 17.5386 56.6926 21.3222 5.4298 16.5747 16.6938 10.8125 52.6432 8.0562 12.6961 30.0146 26.0250 0.6778 13.4264 2.2636 16.9772 26.2714 8.8426 5.6726 24.4266 26.6759 6.2532 6.4717 8.0451 14.7846 22.3000 7.3350 47.6829 13.3690 13.6419 19.1777 14.9952 23.7808 27.1397 1.3232 40.6582 1.3637 41.1604 4.8605 115.1170 33.3222 85.0832 10.0141 38.9356 111.4592 147.3204 18.9028 18.3997 1.6731 39.3554 72.1297 56.9607 44.5284 7.9762 42.2721 19.8536 33.2052 76.4247 11.5982 13.5532 148.1842 53.1867 9.5000 1.4797 22.4877 17.3393 9.6550 40.6793 23.4784 213.4918 166.7324 16.2035 6.6995 8.0191 7.0340 8.5418 5.1856 9.7748 6.9586 6.2913 6.2167 6.2550 17.3111 49.2114 114.0287 503.1543 45.5769 2.1525 129.2078 81.1220 264.6498 341.0215 699.6172 70.4062 12.5365 34.2352 16.7468 31.6066 13.3036 18.4072 32.2735 36.4414 57.5967 19.6868 27.4723 22.8327 9.2200 23.3013 32.7160 9.5703 18.6901 19.0556 16.1334 10.9662 26.0844 18.9317 3.1665 10.5296 4.6138 5.9499 1.4312 3.2278 112.6327
0.7915 0.7248 0.9037 1.6684 2.4972 2.5509 1.9537 0.6091 0.6486 1.0964 1.4596 0.7414 0.9578 0.1473 0.6797 0.3872 0.4931 1.3225 0.3832 0.8262 0.2283 0.8953 0.7661 0.3991 0.2275 1.1545 0.7827 0.8144 1.5286 0.8049 1.3856 1.2175 1.7539 1.0700 3.2860 0.4158 0.5927 1.1516 0.7059 2.0979 1.4120 2.6815 1.5542 2.1136 0.7026 8.3742 1.6311 1.7596 1.4005 1.0981 3.9170 4.3978 1.2789 2.3728 1.2306 2.4699 2.0604 7.3125 1.6926 4.2500 1.4819 2.3445 4.0230 2.9142 3.2587 3.1217 3.2699 6.1348 6.4497 10.1253 1.4358 6.2967 3.0310 1.9649 1.7851 3.1894 3.7236 1.2656 0.6353 2.7057 2.8515 5.4463 1.6961 10.2708 5.1110 4.7468 3.0346 1.9795 2.0600 2.5374 9.6905 5.6539 8.5338 2.6355 6.4323 5.8707 2.6230 2.6178 3.6577 3.7029 4.6490 2.0978 17.4575 6.2634 2.4284 10.4856 1.9579 10.3988 5.2741 7.1447 9.2338 9.9032 6.6108 2.5732 6.6681 4.2701 6.5270 1.7612 9.7201 7.4599 1.8426 8.6922 2.1108 7.4438 6.5061 7.2740 2.1436 1.6064 4.1217 13.1816 10.2626 27.2532 9.5975 21.4491 5.6039 5.8440 17.7178 13.4535 14.9816 12.6945 18.1066 8.5851 6.7590 9.3029 57.7908 15.3238 46.8687 22.0067 37.5720 6.4476 2.6477 4.0003 36.3281 116.5669 25.7963 40.8345 241.2565 70.7880 54.9947 135.0860 38.7997 149.9341 92.1792 84.3304 89.5760 73.8366 53.5815 64.7026 35.7954 59.0346 26.2683 38.9543 57.4843 57.2431 85.5250 60.7534 24.3061 106.4512 60.2341 73.1001 72.2715 109.1698 31.3427
0.7276 0.7257 0.7189 0.7322 0.7480 0.7500 0.7258 0.7487 0.7298 0.7127 0.6073 0.6869 0.7344 0.7154 0.5034 0.6048 0.7273 0.7415 0.4408 0.6359 0.6794 0.6990 0.6921 0.3870 0.7144 0.2367 0.6615 0.4066 0.2442 0.7173 0.7006 0.5545 0.1922 0.7482 0.0978 0.7500 0.1586 0.7272 0.7300 0.4215 0.1842 0.2290 0.7499 0.2545 0.1224 0.2322 0.3178 0.2775 0.5130 0.7497 0.1502 0.0898 0.6181 0.3561 0.7390 0.7494 0.6610 0.1327 0.6367 0.3959 0.3935 0.7297 0.1880 0.7044 0.7499 0.6607 0.5197 0.6372 0.5709 0.0974 0.7400 0.3757 0.7499 0.3854 0.2480 0.1775 0.4083 0.3206 0.7248 0.7005 0.4567 0.7257 0.3213 0.3779 0.5392 0.7355 0.6418 0.0402 0.5802 0.6130 0.3348 0.2677 0.5570 0.7330 0.7482 0.4512 0.6777 0.7368 0.7447 0.7468 0.4570 0.2058 0.4801 0.5031 0.4372 0.4188 0.5715 0.7458 0.6370 0.5896 0.4544 0.7432 0.3189 0.6883 0.4890 0.6750 0.2861 0.3713 0.7497 0.7391 0.7397 0.4403 0.4139 0.5759 0.6541 0.6800 0.7285 0.6515 0.7132 0.6516 0.7490 0.6610 0.7382 0.7178 0.7493 0.5587 0.7425 0.6788 0.7478 0.7258 0.7325 0.7042 0.7310 0.7499 0.1908 0.3585 0.1050 0.2812 0.2974 0.7271 0.5925 0.7484 0.2258 0.3185 0.3689 0.2972 0.0353 0.3114 0.1988 0.0779 0.2271 0.0775 0.0948 0.7477 0.5761 0.7480 0.4500 0.7382 0.7047 0.7213 0.1210 0.0583 0.7095 0.6254 0.5621 0.3110 0.3929 0.3121 0.2839 0.7496 0.2099 0.1577 0.1734
0.8424 0.8411 0.8365 0.8454 0.8558 0.8571 0.8411 0.8563 0.8438 0.8323 0.7556 0.8144 0.8469 0.8341 0.6697 0.7537 0.8421 0.8516 0.6119 0.7775 0.8091 0.8228 0.8181 0.5580 0.8334 0.3828 0.7963 0.5781 0.3925 0.8354 0.8239 0.7134 0.3224 0.8559 0.1782 0.8571 0.2737 0.8421 0.8440 0.5930 0.3111 0.3727 0.8571 0.4058 0.2181 0.3768 0.4824 0.4344 0.6781 0.8570 0.2612 0.1648 0.7640 0.5251 0.8499 0.8568 0.7959 0.2343 0.7780 0.5672 0.5647 0.8437 0.3166 0.8265 0.8571 0.7957 0.6839 0.7784 0.7268 0.1774 0.8506 0.5462 0.8571 0.5563 0.3975 0.3015 0.5799 0.4855 0.8405 0.8239 0.6270 0.8411 0.4863 0.5485 0.7007 0.8476 0.7818 0.0772 0.7343 0.7601 0.5017 0.4223 0.7154 0.8459 0.8560 0.6218 0.8079 0.8484 0.8537 0.8550 0.6273 0.3414 0.6488 0.6694 0.6084 0.5903 0.7273 0.8544 0.7783 0.7418 0.6249 0.8527 0.4836 0.8154 0.6569 0.8060 0.4449 0.5415 0.8570 0.8500 0.8504 0.6114 0.5855 0.7309 0.7909 0.8095 0.8429 0.7890 0.8326 0.7891 0.8565 0.7959 0.8494 0.8357 0.8567 0.7169 0.8522 0.8087 0.8557 0.8411 0.8456 0.8264 0.8446 0.8571 0.3205 0.5278 0.1901 0.4390 0.4584 0.8420 0.7441 0.8561 0.3685 0.4831 0.5390 0.4583 0.0682 0.4750 0.3316 0.1446 0.3702 0.1438 0.1733 0.8556 0.7310 0.8558 0.6207 0.8494 0.8268 0.8381 0.2160 0.1103 0.8301 0.7696 0.7197 0.4744 0.5641 0.4757 0.4422 0.8569 0.3470 0.2724 0.2956
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 1 6 8 7 6 6 6 1 6 1 6 6 6 8 7 6 6 8 6 6 8 7 6 1 6 6 6 6 6 8 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
12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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
9322.8272 23838.8839 26339.1081
0.99996 0.00802 -0.00257 -0.00796 0.99968 0.02403 0.00277 -0.02401 0.99971
1
0.00929 0.00363 0.00329
0.19358 0.07571 0.06852
15.37 26.22 35.04 49.32 65.03 70.12 78.90 93.12 97.16 119.77 139.04 164.56 176.51 203.82 215.66 230.10 246.69 253.76 271.81 297.42 297.50 314.47 319.65 342.64 358.70 375.01 395.94 420.92 430.46 464.11 491.02 497.37 530.17 543.56 569.13 606.84 623.88 631.78 684.85 705.10 735.37 750.09 763.71 798.20 813.26 873.29 893.22 902.04 937.92 948.17 965.50 988.92 1000.48 1026.09 1046.28 1106.59 1127.47 1143.27 1164.47 1172.37 1180.59 1231.94 1270.82 1307.00 1314.59 1349.35 1351.79 1381.87 1395.70 1408.35 1421.69 1440.76 1448.65 1454.58 1457.12 1481.43 1485.90 1530.79 1543.62 1564.25 1582.33 1596.38 1607.89 1610.99 1629.87 1643.79 1670.60 1676.60 1683.56 1702.51 1711.81 1733.67 1746.91 1775.08 1797.76 1806.60 1820.86 1848.52 1862.65 1889.93 1900.20 1913.85 1927.42 1929.41 1966.06 1982.71 1982.76 1999.75 2007.32 2021.97 2038.17 2043.05 2078.90 2093.27 2095.11 2128.93 2131.66 2137.36 2138.82 2153.85 2201.25 2205.13 2230.53 2232.09 2241.49 2243.30 2247.74 2248.80 2254.88 2318.29 2320.84 2330.57 2334.62 2336.42 2345.76 2353.01 2353.76 2356.14 2363.00 2366.30 2369.68 2385.31 2389.31 2398.25 2461.24 2489.43 2588.94 2617.45 2658.68 2717.41 2747.49 2753.68 2785.31 4595.10 4605.95 4613.71 4614.27 4616.97 4626.76 4627.08 4649.14 4649.31 4672.76 4689.82 4703.44 4719.22 4745.37 4745.59 4757.33 4759.54 4765.20 4766.22 4770.17 4777.00 4810.98 4824.69 4836.79 4894.81 4936.86 4942.81 4960.75 5010.52 5613.81
0.565667
0.595271
0.596216
0.501689
-1517.834114
-1517.804510
-1517.803565
-1517.898092
3.170451D-04
MUNgauss
RevisionA2.0
retrievium
27-Dec-2020
DUDE CC1=CC(=N[C@@H]1C(=O)N2CC[C@@H]3[C@@H](C(=CC(=O)N3CC2)OC)C(=O)N[C@@H](C)c4ccco4)C C39353689
RHF
6-31G(d)
(6D,10F)
C1
454.221620
|X|Y|Z|
45.632576 58.059613 105.809450
65.447218
25
|36.858105|
|12.739416|36.858105|
|7.475525|14.357225|36.858105|
|5.104189|8.436521|12.916047|36.858105|
|4.993661|8.033608|8.310360|15.036286|53.358707|
|7.152536|12.583542|8.362599|8.682273|17.798462|36.858105|
|6.438615|8.925968|6.393799|6.561165|12.451398|17.504400|0.500000|
|5.846298|7.470138|5.553892|5.735149|10.563224|12.423957|0.246407|36.858105|
|6.185694|6.883366|5.166917|4.866192|7.752217|8.009785|0.171153|15.823024|73.516695|
|4.211680|5.022188|4.156560|4.595286|8.581392|7.677997|0.194260|14.058448|15.158056|53.358707|
|3.541977|4.273318|3.756178|4.411942|8.485491|6.447262|0.185489|7.588612|9.412787|17.810671|36.858105|
|2.939576|3.560526|3.368677|4.155359|7.560474|4.891267|0.131707|5.432553|7.528819|10.308219|12.450551|36.858105|
|2.594394|3.016406|2.859990|3.363493|5.646793|3.856682|0.101478|4.608850|6.998051|8.588341|7.385902|12.355763|36.858105|
|2.488778|2.809925|2.611045|2.969088|4.922776|3.546250|0.096026|4.308422|6.666990|8.244986|6.981144|8.840232|17.652884|0.500000|
|2.181782|2.506722|2.452622|2.882750|4.591534|3.048633|0.080978|3.412100|5.393998|5.714563|4.840011|7.394709|12.331440|0.251559|36.858105|
|2.030202|2.285492|2.224411|2.547042|3.973275|2.715863|0.072142|3.088387|5.037990|5.095814|4.074955|5.479067|8.936145|0.227440|17.525394|0.500000|
|2.161746|2.520880|2.548356|3.060276|4.717619|2.994911|0.077597|3.247362|5.210213|5.087476|4.117617|6.012676|7.616492|0.156277|12.589829|0.252505|36.858105|
|2.356431|2.782285|2.844939|3.439065|5.220873|3.272734|0.081871|3.603442|5.886390|5.442492|4.107907|5.628052|6.838578|0.140308|7.752646|0.182791|14.359159|36.858105|
|2.671726|3.146933|3.118296|3.670705|5.707760|3.754301|0.091365|4.486139|7.484836|6.861805|4.692938|5.958332|7.783942|0.160820|6.640394|0.168674|7.741590|12.857431|36.858105|
|2.743139|3.194567|3.196441|3.639144|5.390823|3.630761|0.086557|4.345997|7.759206|6.121150|3.943839|4.527904|5.343978|0.122688|4.699865|0.125763|5.415940|8.192229|15.827319|73.516695|
|2.770203|3.218059|3.050509|3.524900|5.766602|4.011565|0.100107|5.130778|8.256959|8.968524|6.064064|7.689888|13.067056|0.256780|7.752222|0.196326|6.761496|7.862646|13.984954|14.975452|53.358707|
|3.025917|3.390295|3.077674|3.360387|5.439803|4.158929|0.103342|5.922249|10.323195|10.381455|5.739329|5.745165|7.553526|0.203341|5.071253|0.138791|4.462737|5.052755|7.852630|12.359761|17.791929|36.858105|
|3.484525|3.849641|3.300097|3.525354|5.949845|4.995063|0.128848|7.931924|12.688285|17.838962|7.729341|6.064890|6.558173|0.195180|4.325270|0.113872|3.702181|3.950666|5.258653|8.422333|10.373835|12.460779|36.858105|
|1.920035|2.215575|2.269399|2.701960|4.044616|2.568193|0.067620|2.691776|4.361352|4.102457|3.349054|4.570902|5.172177|0.118234|7.919693|0.185004|14.220950|8.044479|5.120917|7.253092|6.242235|3.400203|2.956364|73.516695|
|1.826665|2.104076|2.199875|2.607897|3.762356|2.371489|0.061904|2.440350|4.023442|3.582221|2.835594|3.640165|3.923510|0.092249|5.117207|0.129057|8.022497|6.795038|4.454229|6.822006|5.131899|2.941381|2.563917|24.034958|36.858105|
|2.012857|2.286221|2.231088|2.599484|4.122672|2.765831|0.076151|2.983584|4.679714|4.957695|4.465053|6.363321|7.642625|0.200425|12.401982|0.254470|7.165274|4.980005|4.380202|6.103935|6.850418|3.861186|3.641441|11.503154|4.384551|36.858105|
|1.963752|2.190399|2.101031|2.392741|3.798275|2.642578|0.074019|2.888476|4.557569|4.872215|4.372303|5.582052|6.668184|0.210130|8.120456|0.207756|5.120322|3.982324|3.782011|5.452307|6.179981|3.755045|3.689294|8.245465|3.454762|15.797881|73.516695|
|1.903014|2.171121|2.158913|2.539674|3.951208|2.587504|0.071658|2.678787|4.206539|4.273305|3.845443|5.274609|5.397017|0.136827|7.635143|0.167489|6.342844|4.478740|3.737575|5.394629|5.427880|3.156755|3.022275|12.302784|4.764835|14.204317|15.145479|53.358707|
|1.739879|1.954995|1.938459|2.237987|3.433462|2.293394|0.064783|2.335893|3.695717|3.665782|3.273942|4.076123|4.004520|0.108067|4.941512|0.120319|4.275886|3.338198|2.920077|4.391192|4.249661|2.621892|2.590267|8.339931|3.678757|7.801890|12.252712|17.796861|36.858105|
|1.788984|1.998121|1.954526|2.237398|3.473676|2.363917|0.067800|2.417025|3.799178|3.847269|3.506414|4.221731|4.065458|0.114237|4.677555|0.114895|3.852062|3.105532|2.826060|4.264608|4.240188|2.673846|2.716432|7.048646|3.163765|7.415103|13.768770|12.626895|17.648580|0.500000|
|1.544363|1.709394|1.695740|1.922015|2.894494|1.964191|0.055118|2.021524|3.267477|3.130166|2.677406|3.210718|3.337005|0.092148|4.166746|0.110226|3.692455|2.939550|2.587972|3.969126|3.717523|2.340870|2.275621|7.420781|3.406137|5.918316|10.080824|10.480341|12.432266|0.246991|36.858105|
|1.713710|1.935815|1.948020|2.264369|3.420239|2.245887|0.063746|2.216128|3.500586|3.383510|3.008044|3.643370|3.369959|0.088796|3.927683|0.095127|3.718277|3.036769|2.639777|4.051078|3.732113|2.333947|2.327508|7.416863|3.519336|5.248734|8.221942|10.784788|12.723639|0.252638|7.577138|36.858105|
|1.707918|1.921464|1.932784|2.230673|3.350989|2.215503|0.063933|2.141450|3.373709|3.227292|2.874829|3.313489|2.957394|0.078862|3.241388|0.079377|3.079442|2.631427|2.353631|3.674279|3.339787|2.143017|2.186271|5.906503|2.919617|4.090863|6.772734|7.294141|7.314769|0.192801|5.279980|14.219577|36.858105|
|1.632388|1.838763|1.881159|2.172086|3.183293|2.079808|0.059503|1.980463|3.147918|2.914282|2.529378|2.885401|2.585183|0.067952|2.825259|0.069836|2.818975|2.466437|2.184995|3.464948|3.021321|1.947232|1.967248|5.519998|2.867527|3.346898|5.443683|5.808501|5.131560|0.129420|4.186069|8.563643|13.210624|36.858105|
|1.602985|1.813228|1.870870|2.175200|3.164082|2.043695|0.057468|1.964800|3.143143|2.886435|2.472297|2.899196|2.661678|0.068876|3.013554|0.074483|3.116650|2.688081|2.312617|3.656907|3.135481|1.989029|1.966487|6.400662|3.388416|3.519387|5.522675|6.335755|5.328935|0.123961|4.500602|8.754430|8.598125|14.251436|36.858105|
|1.646605|1.865898|1.908263|2.227912|3.294706|2.131751|0.059585|2.092011|3.338962|3.132424|2.707365|3.292605|3.098436|0.079820|3.684501|0.090106|3.764791|3.093562|2.607105|4.040638|3.558296|2.210976|2.159544|8.028614|4.012931|4.522437|6.832537|9.028472|7.854581|0.160323|6.258967|14.107001|8.639882|8.628830|14.126526|73.516695|
|3.727007|5.164894|7.266535|12.726309|10.666386|5.220802|0.123537|4.090072|6.475601|4.879143|3.599927|3.684704|3.072722|0.074590|2.784046|0.068261|3.089921|3.477110|3.474697|6.134799|4.336273|2.922233|2.929347|5.010703|2.821250|2.522802|4.051768|3.454636|2.236560|0.060890|1.929114|2.311666|2.270778|2.270616|2.312994|4.155767|36.858105|
|17.581284|8.915525|7.008870|4.623222|5.772680|5.368621|0.136581|4.482093|8.496190|4.671693|2.983603|2.569834|2.297983|0.061109|1.977412|0.051374|1.983523|2.163038|2.413123|4.450700|3.338482|2.639728|2.937824|3.172121|1.719289|1.831624|3.166889|2.380665|1.608626|0.045690|1.438321|1.596196|1.595106|1.540184|1.515841|2.748723|3.573327|0.500000|
|17.600912|8.967482|5.930939|4.450602|6.127497|6.353676|0.154554|6.233805|13.496987|6.011880|3.526637|2.924502|2.656856|0.071398|2.214065|0.057845|2.179804|2.393834|2.779427|5.149633|3.954598|3.292466|3.809226|3.412029|1.820229|2.018909|3.519791|2.565140|1.714560|0.048983|1.532357|1.668952|1.648745|1.567554|1.547291|2.849092|3.358881|0.299778|0.500000|
|17.525873|8.908931|5.832553|4.430627|6.180540|6.513926|0.188355|5.335406|9.452351|5.564285|3.547662|2.874794|2.514351|0.068016|2.115994|0.054700|2.064223|2.207931|2.475482|4.431790|3.561000|2.852254|3.377347|3.279348|1.741909|1.987123|3.484587|2.559996|1.739134|0.050119|1.541060|1.714752|1.724291|1.639666|1.594090|2.902841|3.334425|0.301038|0.301985|0.500000|
|6.481814|8.834222|17.744341|8.393389|7.856663|5.715203|0.132994|4.309959|7.509443|4.614006|3.101069|2.852140|2.488998|0.063595|2.187187|0.055712|2.292288|2.553598|2.757037|5.101672|3.619042|2.683614|2.820617|3.688918|2.043582|2.001425|3.356249|2.657465|1.768985|0.049318|1.564947|1.788090|1.778922|1.750572|1.746018|3.141492|6.460393|0.196743|0.145729|0.142162|0.500000|
|3.830594|4.783128|4.200726|5.042828|10.229364|7.632623|0.246748|7.190833|8.809926|12.438286|17.696825|8.954666|5.470402|0.141568|4.059217|0.095466|3.653341|3.658568|3.996572|6.185908|6.414379|4.466448|5.654150|5.499087|2.685713|3.899126|6.707368|4.857303|3.131204|0.092948|2.543097|2.996826|2.950660|2.627104|2.528041|4.807444|3.991145|0.089242|0.101643|0.108450|0.094559|0.500000|
|3.179264|3.625767|3.176194|3.570734|6.368995|5.032639|0.152587|5.877592|8.012344|12.596687|17.533415|8.858224|6.595298|0.201402|4.549286|0.110121|3.690853|3.556882|3.988632|6.043365|7.084413|5.166873|7.248592|5.481453|2.596698|4.480157|8.381076|5.146980|3.331709|0.102640|2.742548|2.995135|2.882638|2.484949|2.396821|4.682420|3.005455|0.075171|0.088717|0.090806|0.074839|0.304065|0.500000|
|3.063225|3.857915|3.803015|5.017115|9.305694|5.287340|0.135124|5.493930|7.636616|9.108866|8.905821|17.614599|8.816385|0.174112|6.519374|0.135914|6.425282|6.515161|6.548717|8.880992|9.750528|5.247703|5.199341|8.654443|4.013651|5.377144|8.030888|6.639609|3.765279|0.104148|3.000428|3.532838|3.225881|2.911366|2.975318|5.914795|4.538687|0.074987|0.083561|0.081486|0.088542|0.221496|0.174774|0.500000|
|2.641586|3.139871|3.008814|3.672123|6.403911|4.149622|0.117233|4.322925|6.191106|7.626177|9.016832|17.544661|8.788900|0.206098|7.027860|0.143937|5.567746|4.796079|4.664041|6.555839|7.622392|4.432402|4.719491|8.184631|3.604744|7.503182|11.587287|8.889341|5.051292|0.149466|3.715409|4.467455|4.039850|3.372887|3.330790|6.834602|3.372109|0.065022|0.072084|0.072982|0.072008|0.217781|0.221996|0.302720|0.500000|
|2.267873|2.673844|2.804898|3.380342|4.898746|3.039420|0.075587|3.248715|5.421772|4.680593|3.470537|4.447686|4.962743|0.109425|5.505924|0.137585|9.011799|17.793817|8.854144|13.457139|7.745662|4.165250|3.357621|12.558490|7.449912|4.014326|5.868651|5.199699|2.970646|0.076201|2.666516|2.791340|2.447696|2.353596|2.593224|5.197982|3.570445|0.058666|0.063716|0.058558|0.071175|0.088964|0.084115|0.145414|0.109083|0.500000|
|3.233767|3.620759|3.307824|3.541094|5.548093|4.263743|0.101987|6.111765|11.825211|9.067233|4.857087|4.793962|5.674058|0.146077|4.232191|0.115471|4.046285|4.858234|7.784465|14.954925|12.637072|17.701219|8.883720|5.611103|2.836244|3.288076|5.594906|3.809099|2.351552|0.065918|2.116604|2.138859|1.979142|1.828043|1.874222|3.658480|3.064723|0.078740|0.099671|0.082376|0.080514|0.112015|0.118687|0.131226|0.105263|0.117124|0.500000|
|2.650565|2.876736|2.630476|2.819821|4.434551|3.398313|0.086932|4.551524|8.200411|7.626457|4.601361|4.657546|6.331427|0.189169|4.736843|0.139890|4.064705|4.418536|6.260337|10.225901|12.372849|17.508129|8.915612|5.670685|2.763779|3.692879|6.584965|4.068656|2.519151|0.071510|2.304233|2.213739|2.025190|1.836096|1.877981|3.724630|2.510095|0.065225|0.080314|0.070232|0.065043|0.102699|0.123403|0.116721|0.106616|0.103136|0.302222|0.500000|
|3.053188|3.313002|2.880994|3.088216|5.160748|4.228948|0.115623|5.883774|9.286093|12.620024|7.588462|5.997910|6.701313|0.233170|4.462509|0.119167|3.601921|3.644114|4.544372|7.081098|8.968046|8.794390|17.585437|5.195660|2.491302|3.935650|7.455770|4.333506|2.762491|0.082160|2.427297|2.432748|2.282584|2.019730|2.003738|3.940662|2.629631|0.072555|0.090875|0.084506|0.069354|0.151573|0.237790|0.133540|0.137325|0.085600|0.174325|0.220305|0.500000|
|3.696806|3.869854|3.237216|3.294902|5.347970|4.720948|0.121857|7.507740|14.289584|12.485316|5.742396|4.561154|4.802810|0.142188|3.500775|0.094408|3.104175|3.342522|4.346303|7.462325|7.645170|8.953394|17.647247|4.543606|2.271263|3.028475|5.494023|3.513672|2.264280|0.065853|2.023141|2.060849|1.956845|1.779293|1.773886|3.423329|2.723612|0.086052|0.117137|0.099468|0.077820|0.129784|0.155008|0.114330|0.104412|0.081695|0.223137|0.211462|0.303557|0.500000|
|1.674979|1.909785|1.994130|2.334831|3.345827|2.133634|0.056421|2.174134|3.593122|3.182913|2.537238|3.177393|3.365053|0.081757|4.334887|0.111894|5.892485|4.947526|3.581117|5.610738|4.314460|2.557499|2.279908|16.957724|17.658593|4.040576|5.779688|6.283060|3.751564|0.087684|3.599174|3.673361|3.013117|3.016585|3.685594|7.823006|2.530836|0.044012|0.046207|0.044675|0.051852|0.067483|0.065645|0.095106|0.089912|0.145708|0.068310|0.067633|0.062306|0.056647|0.500000|
|1.784720|2.037289|2.124435|2.475708|3.538521|2.268334|0.058747|2.370765|3.980687|3.452815|2.654802|3.319672|3.706000|0.088274|4.703185|0.126047|7.102676|6.820549|4.588319|7.275544|5.110812|2.968292|2.524856|16.469376|17.600186|3.878175|5.629683|5.412439|3.161048|0.077441|3.012724|2.975627|2.522796|2.469430|2.849489|5.863600|2.654943|0.046801|0.049832|0.047029|0.055162|0.069219|0.067783|0.100484|0.089014|0.224183|0.080651|0.078535|0.067648|0.062722|0.299186|0.500000|
|1.937443|2.263840|2.410736|2.917473|4.147726|2.542741|0.065826|2.561876|4.199177|3.691768|2.920306|3.728385|3.805619|0.088380|4.611433|0.112637|7.049962|6.772506|4.478737|6.989069|5.051051|2.917341|2.574995|16.442155|17.594195|3.975402|5.653644|5.917243|3.427391|0.083271|3.075513|3.415568|2.914060|2.920313|3.433816|6.947211|3.262912|0.050798|0.053202|0.051027|0.062235|0.078256|0.072909|0.119456|0.101615|0.224032|0.079384|0.074575|0.068540|0.063518|0.299307|0.298808|0.500000|
|1.886058|2.167521|2.190628|2.604971|3.988287|2.555503|0.069775|2.617570|4.137560|4.079174|3.576075|4.918279|5.002429|0.121264|7.211248|0.158182|7.316171|4.970452|3.880635|5.615030|5.333686|3.057749|2.863293|16.799177|6.125585|9.443991|10.912802|26.089335|9.005045|0.180961|6.472977|7.330496|5.016018|4.322039|5.043195|13.161185|2.669587|0.048448|0.051761|0.051342|0.055300|0.093556|0.094646|0.135708|0.159319|0.120286|0.076873|0.079797|0.081663|0.068460|0.166009|0.132634|0.152399|0.500000|
|1.460112|1.603819|1.589055|1.784563|2.670213|1.827738|0.051700|1.865957|3.026387|2.862612|2.435451|2.824716|2.874183|0.080306|3.410496|0.090884|3.065608|2.530092|2.271050|3.539050|3.263122|2.102442|2.074076|6.036182|2.890614|4.576678|8.198323|7.606983|8.800342|0.213087|17.559727|6.898075|5.376376|4.250316|4.371551|9.976359|1.789409|0.037902|0.040139|0.040690|0.040921|0.065107|0.069917|0.073541|0.090371|0.064597|0.053170|0.057609|0.061545|0.051802|0.085088|0.071980|0.073998|0.135619|0.500000|
|1.542622|1.697221|1.670072|1.878769|2.840928|1.952667|0.054644|2.045227|3.325220|3.199016|2.707012|3.228803|3.506023|0.099517|4.431960|0.122871|3.743173|2.976701|2.666282|4.076846|3.894316|2.463891|2.378290|7.269568|3.286565|6.353750|11.733174|9.546727|8.845464|0.214683|17.588775|5.533894|4.212989|3.422870|3.617881|8.411213|1.864952|0.039798|0.042832|0.042744|0.042759|0.070077|0.077999|0.082241|0.101779|0.074088|0.061253|0.068464|0.071315|0.058657|0.094413|0.082880|0.081397|0.159752|0.300517|0.500000|
|1.493333|1.656253|1.658975|1.884333|2.804188|1.885560|0.052411|1.933597|3.146901|2.954612|2.485742|2.997286|3.136690|0.084645|3.995549|0.106544|3.765173|2.990578|2.569455|3.966155|3.591433|2.246339|2.147428|8.029003|3.778409|5.233330|8.370322|9.422486|8.785039|0.173669|17.567846|6.838815|4.776339|4.112545|4.744403|12.094966|1.918911|0.038834|0.041154|0.041144|0.042758|0.065865|0.069429|0.079913|0.094027|0.076697|0.057098|0.061361|0.062656|0.053289|0.115677|0.091891|0.092777|0.185377|0.300772|0.300095|0.500000|
|1.730267|1.932121|1.920771|2.192964|3.319261|2.235151|0.065509|2.158859|3.390353|3.269150|2.937506|3.272701|2.890471|0.078704|3.064712|0.075667|2.832922|2.456619|2.253622|3.532155|3.254099|2.124115|2.209639|5.258894|2.592774|3.867235|6.717710|6.431746|6.330465|0.192902|4.719979|8.839742|17.796688|8.434642|5.854240|10.458913|2.191115|0.044740|0.046344|0.048984|0.048984|0.084361|0.083652|0.086567|0.111524|0.063091|0.054256|0.055872|0.064768|0.055116|0.073182|0.063395|0.071917|0.118332|0.137730|0.109840|0.114199|0.500000|
|1.589176|1.780515|1.827145|2.089830|3.026818|1.989937|0.057249|1.873538|2.989618|2.721860|2.336551|2.593465|2.313085|0.061126|2.471034|0.061682|2.473727|2.215510|1.991973|3.198990|2.748994|1.798297|1.830343|4.763869|2.524347|2.850766|4.719579|4.723942|4.027538|0.105821|3.426091|5.838914|8.430489|17.801135|8.840146|10.449773|2.190274|0.041878|0.042173|0.044507|0.047543|0.068245|0.063807|0.073029|0.082719|0.059252|0.047235|0.047106|0.052007|0.046410|0.073312|0.061345|0.072149|0.097395|0.098122|0.080479|0.093521|0.192791|0.500000|
|1.538681|1.738045|1.810879|2.098900|3.001521|1.932763|0.053886|1.853739|2.991700|2.688576|2.258994|2.629912|2.443667|0.062929|2.763278|0.069103|2.943945|2.587333|2.212265|3.540874|2.947159|1.876208|1.838099|6.129895|3.408721|3.103510|4.866627|5.385299|4.271261|0.100868|3.830204|6.025297|5.813858|8.620116|17.837376|16.470139|2.270643|0.040687|0.041253|0.042289|0.047351|0.064149|0.060356|0.076147|0.081660|0.070811|0.049615|0.049269|0.051568|0.046365|0.105465|0.079812|0.097084|0.122503|0.103034|0.088243|0.116119|0.123068|0.195265|0.500000|
|3.527075|4.670009|6.534164|8.923742|8.250652|4.497536|0.112515|3.500579|5.615575|4.219221|3.154176|3.175275|2.668569|0.066087|2.454701|0.060755|2.684619|2.936812|2.907318|5.126735|3.698451|2.528089|2.570153|4.460182|2.526104|2.281554|3.702859|3.163476|2.094348|0.057170|1.816283|2.198001|2.197211|2.229162|2.248312|3.959862|17.537082|0.096677|0.086560|0.089368|0.177062|0.098384|0.075175|0.104533|0.083162|0.083724|0.072996|0.061433|0.065186|0.067201|0.064268|0.065917|0.080419|0.067633|0.047269|0.048521|0.050193|0.059118|0.060663|0.061662|0.500000|
|3.250329|4.348897|5.439201|8.947205|10.120846|4.788483|0.116917|3.928840|6.086814|4.951229|3.824947|4.149780|3.389089|0.080599|3.130791|0.075207|3.560675|3.963861|3.772758|6.420068|4.658747|3.014067|2.980660|5.811596|3.270898|2.838102|4.463748|3.953223|2.520830|0.067856|2.142221|2.630866|2.561165|2.569793|2.647167|4.774064|17.618872|0.085196|0.083093|0.082886|0.132997|0.117230|0.088030|0.148424|0.106800|0.113038|0.086013|0.071861|0.075232|0.075276|0.080811|0.083468|0.107876|0.086186|0.054764|0.057054|0.059411|0.067721|0.068098|0.072077|0.299454|0.500000|
|3.526282|4.679306|6.515122|8.939677|8.278129|4.509958|0.105405|3.789205|6.285311|4.498505|3.211075|3.322528|2.904411|0.070600|2.664603|0.066355|3.012854|3.490444|3.508796|6.446601|4.234953|2.873474|2.798608|4.892270|2.820152|2.374207|3.813015|3.229461|2.084176|0.056394|1.827524|2.134049|2.073847|2.079684|2.145002|3.875571|17.541857|0.095924|0.090560|0.085924|0.175451|0.095269|0.075496|0.111968|0.083700|0.102905|0.085679|0.069011|0.069257|0.073126|0.069868|0.075236|0.090884|0.069778|0.047022|0.049353|0.050878|0.055363|0.055626|0.059088|0.302162|0.299609|0.500000|
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