Version2.0
2020-07-17T21:57:02Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
05-Jun-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE COc1ccc(c(c1)OC)[C@H]2[C@@H]3[C@H](C(=O)N(C3=O)c4ccccc4)[C@]([NH2+]2)(c5ccccc5)C(=O)OC C12497134
RHF
6-31G(d)
(6D,7F)
COc1ccc(c(c1)OC)[C@H]2[C@@H]3[C@H](C(=O)N(C3=O)c4ccccc4)[C@]([NH2+]2)(c5ccccc5)C(=O)OC
C01[X(C28H27N2O6)]
183
C1
594
COc1ccc(c(c1)OC)[C@@H]1[NH2+][C@]([C@@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)(C(=O)OC)c1ccccc1
COc1ccc(c(c1)OC)[C@@H]1[NH2+][C@]([C@@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)(C(=O)OC)c1ccccc1
COC(=O)[C@@]1([NH2+][C@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c3ccccc3)c4ccc(OC)cc4OC)c5ccccc5
InChIKey=SQQMWRCMDHIMKY-NLJXWPIHSA-O
InChI=1S/C28H26N2O6/c1-34-19-14-15-20(21(16-19)35-2)24-22-23(26(32)30(25(22)31)18-12-8-5-9-13-18)28(29-24,27(33)36-3)17-10-6-4-7-11-17/h4-16,22-24,29H,1-3H3/p+1/t22-,23+,24-,28+/m0/s1
InChI=1/C28H26N2O6/c1-34-19-14-15-20(21(16-19)35-2)24-22-23(26(32)30(25(22)31)18-12-8-5-9-13-18)28(29-24,27(33)36-3)17-10-6-4-7-11-17/h4-16,22-24,29H,1-3H3/p+1/t22-,23+,24-,28+/m0/s1/fC28H27N2O6/h29H/q+1
COc1ccc(c(c1)OC)[C@H]2[C@@H]3[C@H](C(=O)N(C3=O)c4ccccc4)[C@]([NH2+]2)(c5ccccc5)C(=O)OC
C01[X(C28H27N2O6)]
183
C01
594
COc1ccc(c(c1)OC)[C@@H]1[NH2+][C@]([C@@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)(C(=O)OC)c1ccccc1
COC(=O)[C@@]1([NH2][C@H]([C@@H]2[C@@H]1C(=O)N(C2=O)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][C]([CH][C]1OC)OC)[C]1[CH][CH][CH][CH][CH]1
CO[C]1[CH][CH][C]([C]([CH]1)OC)[C@@H]2[NH2][C@]([C]3[CH][CH][CH][CH][CH]3)([C@@H]4[C@@H]2C(=O)N([C]5[CH][CH][CH][CH][CH]5)C4=O)C(=O)OC
InChIKey=NWAGPEZTXWPTGZ-NLJXWPIHSA-N
InChI=1S/C28H27N2O6/c1-34-19-14-15-20(21(16-19)35-2)24-22-23(26(32)30(25(22)31)18-12-8-5-9-13-18)28(29-24,27(33)36-3)17-10-6-4-7-11-17/h4-16,22-24H,29H2,1-3H3/t22-,23+,24-,28+/m0/s1
InChI=1/C28H27N2O6/c1-34-19-14-15-20(21(16-19)35-2)24-22-23(26(32)30(25(22)31)18-12-8-5-9-13-18)28(29-24,27(33)36-3)17-10-6-4-7-11-17/h4-16,22-24H,29H2,1-3H3/t22-,23+,24-,28+/m0/s1
3980.9762927235
-1633.9094024
1-A
17055.5825
128
466
594
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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11.12338
1.0067 9.0069 2.1602
9.3169
|XX|YY|ZZ|XY|XZ|YZ|
-161.7631 -156.1150 -164.1732 13.6035 13.9835 -0.1660
|XX|YY|ZZ|XY|XZ|YZ|
-1.0793 4.5688 -3.4894 13.6035 13.9835 -0.1660
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-85.6936 -75.7153 57.9663 48.3955 141.5169 9.1077 9.0008 77.8730 -53.3228 6.8205
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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487.18691
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|
21.3027 23.9835 28.4611 30.5974 36.3806 47.3908 53.3098 63.8841 69.4855 85.2753 89.2231 101.7993 107.5188 120.9425 132.9357 147.0313 149.8149 154.4455 173.2963 192.7682 214.1312 223.9186 232.2616 253.5848 274.8503 278.9973 283.5755 290.8351 297.3728 307.4591 314.3936 340.5891 358.6724 384.4261 396.7335 441.2951 450.6868 457.0621 477.2032 486.3875 516.9142 528.7524 540.7386 547.6537 567.4251 585.4523 619.4127 644.4193 653.7811 673.4925 676.6634 682.9596 689.3956 723.1897 732.8631 755.8310 763.8274 773.7164 783.9330 788.1036 813.7791 818.4611 819.8571 834.0371 859.6995 868.4918 875.3181 908.5422 928.9564 947.5023 958.1646 960.8501 969.6096 971.7893 1022.5881 1024.3088 1046.0215 1051.3377 1057.1556 1065.4495 1072.3518 1076.2382 1090.6106 1094.0284 1102.1179 1118.7610 1126.0573 1134.1693 1135.6865 1143.8302 1151.3241 1152.8932 1174.5322 1177.2558 1183.2017 1200.4970 1217.4518 1227.7475 1231.5688 1252.6405 1261.1865 1265.4467 1289.7256 1291.1541 1292.3748 1292.4753 1299.5700 1306.3749 1315.8787 1319.1067 1323.3801 1329.1846 1335.6962 1343.2018 1347.0194 1350.0718 1358.2242 1379.4669 1392.8391 1441.2933 1457.8800 1467.3829 1473.2187 1476.1303 1491.3379 1498.6274 1510.8503 1513.7077 1531.0017 1566.1876 1572.3046 1598.7384 1617.0670 1622.9564 1627.3267 1629.5671 1636.0780 1639.9438 1646.4835 1648.6884 1651.0514 1655.0432 1656.1000 1673.3097 1673.8776 1687.9702 1763.8757 1781.6920 1794.3130 1802.6251 1805.6290 1816.6216 1828.6778 2023.5738 2049.9317 2082.5729 3208.7103 3224.0564 3231.0474 3237.2191 3273.9527 3294.8054 3317.2738 3336.0854 3354.4623 3355.0012 3356.2153 3358.7719 3372.3575 3372.4861 3381.5907 3382.4196 3387.2627 3389.8862 3393.1682 3397.9168 3403.6827 3404.0808 3415.0255 3424.0534 3431.5298 3686.5187 3750.3479
4.7006 5.3971 3.7330 4.2039 4.4646 4.5481 4.9905 5.2935 6.0060 4.3095 4.0853 4.9984 4.4422 5.1180 3.2698 2.6455 2.0085 6.8970 4.3863 3.8236 2.7737 1.7296 5.2693 1.3056 4.2583 4.0989 4.3824 3.3430 3.3994 4.1066 5.8646 4.8768 3.9456 5.4886 4.7985 4.7191 2.9366 2.9108 5.7949 5.0732 3.7113 6.0975 4.3050 4.1939 3.7199 5.7090 4.8630 6.0085 4.8267 6.5709 6.3608 8.2137 5.8617 4.0381 4.1187 3.8979 2.3463 2.5176 4.0161 3.9989 2.9466 4.2294 3.1160 2.8703 4.2137 2.1562 3.3261 1.4989 4.5165 1.2506 2.7120 1.5901 2.1861 2.4380 4.4588 4.1171 1.5664 2.7498 2.0846 3.5541 2.2844 1.8159 5.5768 5.4048 1.4134 1.3761 2.6568 2.3073 1.3400 3.2426 2.1054 1.7399 3.6793 3.2795 1.7296 1.8858 2.6348 2.4945 2.5932 2.2950 3.1154 3.0069 1.8439 1.3257 1.2639 1.2624 1.3201 2.1818 1.5001 1.3537 1.4075 1.6172 1.4270 1.6717 1.8416 1.7595 1.9181 2.0779 2.4130 1.7010 1.3631 2.7581 3.2038 1.3397 1.7037 1.4010 1.5901 1.6360 2.9482 1.6746 1.6989 2.1508 2.1516 2.1759 1.2265 1.2224 1.0462 1.0507 1.0531 1.3712 1.0474 1.0512 1.1731 2.1683 2.1716 2.7937 5.6704 4.9316 5.6473 4.6423 5.2862 4.0650 1.1827 12.9798 11.9966 13.0250 1.0837 1.0339 1.0826 1.0322 1.0279 1.1087 1.1087 1.0905 1.0905 1.1031 1.1053 1.0898 1.0877 1.1111 1.0907 1.0901 1.1113 1.0938 1.0939 1.0968 1.0993 1.0974 1.0961 1.0934 1.0927 1.0556 1.0951
0.0013 0.0018 0.0018 0.0023 0.0035 0.0060 0.0084 0.0127 0.0171 0.0185 0.0192 0.0305 0.0303 0.0441 0.0340 0.0337 0.0266 0.0969 0.0776 0.0837 0.0749 0.0511 0.1675 0.0495 0.1895 0.1880 0.2076 0.1666 0.1771 0.2287 0.3415 0.3333 0.2991 0.4779 0.4450 0.5415 0.3514 0.3583 0.7775 0.7071 0.5843 1.0044 0.7416 0.7411 0.7057 1.1529 1.0993 1.4701 1.2155 1.7561 1.7160 2.2573 1.6414 1.2443 1.3033 1.3120 0.8065 0.8880 1.4542 1.4634 1.1497 1.6693 1.2340 1.1764 1.8349 0.9582 1.5015 0.7290 2.2964 0.6615 1.4670 0.8650 1.2109 1.3565 2.7471 2.5451 1.0098 1.7907 1.3726 2.3771 1.5477 1.2392 3.9082 3.8114 1.0115 1.0148 1.9849 1.7487 1.0183 2.4996 1.6443 1.3626 2.9905 2.6779 1.4267 1.6013 2.3009 2.2154 2.3174 2.1217 2.9196 2.8370 1.8071 1.3021 1.2437 1.2425 1.3136 2.1938 1.5304 1.3879 1.4524 1.6834 1.5000 1.7770 1.9688 1.8896 2.0848 2.3297 2.7581 2.0820 1.7070 3.4990 4.0968 1.7199 2.2325 1.8538 2.1386 2.2085 4.0715 2.4202 2.4745 3.2390 3.3149 3.3767 1.9137 1.9125 1.6500 1.6648 1.6820 2.1960 1.6822 1.6966 1.8957 3.5770 3.5850 4.6899 10.3944 9.2236 10.7125 8.8877 10.1543 7.9038 2.3303 31.3153 29.7022 33.2834 6.5739 6.3317 6.6591 6.3733 6.4913 7.0911 7.1882 7.1510 7.2297 7.3155 7.3356 7.2435 7.2886 7.4458 7.3488 7.3477 7.5126 7.4054 7.4204 7.4610 7.5033 7.4925 7.5317 7.5527 7.5807 8.4524 9.0751
0.3068 0.5238 0.4219 0.1693 0.4512 1.1499 1.7581 1.2388 1.1181 3.0461 6.6579 2.2505 1.4532 2.3678 0.2505 1.0756 0.9771 3.2866 1.8913 7.2161 2.0231 0.5480 2.9247 0.1217 4.9373 7.8633 2.7622 3.2384 5.8729 6.6655 6.9002 2.9405 16.0822 4.4380 17.3269 3.7809 0.7087 0.5613 17.6381 5.4670 7.3565 8.4068 23.0410 1.0631 4.5122 20.1039 4.2594 19.7129 3.2794 3.3708 0.3439 23.5698 7.7613 4.2611 1.9847 18.0484 15.7663 15.5202 7.6393 18.7877 42.2546 4.5635 36.6238 19.3857 12.5448 11.6100 21.6483 34.6038 67.3352 0.0968 46.3652 16.9266 52.0299 34.5915 2.4993 49.7737 21.7011 4.8859 0.9702 28.6284 8.9268 8.8391 3.6873 4.8686 0.1244 2.1211 7.6352 7.6822 0.5150 44.4733 43.6387 22.4420 4.5280 64.7361 1.6176 1.6303 19.8825 23.1300 17.1851 27.0813 19.0439 94.6704 53.6973 4.1904 3.8085 5.1813 10.9454 105.7709 59.9798 34.1441 28.5800 25.6404 11.7577 20.3640 44.3597 36.6120 83.3677 411.5667 188.9955 84.4775 80.5944 219.6801 287.9887 2.8947 75.4650 27.2992 56.0119 107.5454 284.1725 105.3932 15.1999 57.3590 17.1040 7.1950 52.9649 13.9616 9.7389 10.4583 14.1265 18.2812 7.2364 14.1461 37.8067 79.9477 33.2980 125.4700 142.9477 5.0115 3.0410 1.3836 11.5787 346.8660 43.3761 724.7651 306.2149 47.8432 6.0905 37.3262 3.6909 38.8042 23.1223 39.1863 27.5666 28.6737 4.4847 22.3994 17.5133 10.0325 0.6027 9.2683 1.8025 1.0027 8.2438 21.0217 10.8297 17.2178 5.8467 5.4457 7.6671 3.0355 0.3242 86.3286 112.9615
1.7572 2.0091 4.1698 5.8095 5.2057 1.9997 2.3725 2.8540 1.6919 1.2017 0.4887 2.7451 1.5663 1.4934 1.2605 1.3396 0.4568 0.1384 0.7088 1.4475 1.5842 0.8213 1.7418 1.2893 0.8361 1.9657 3.8911 1.0964 0.2054 1.5967 1.6558 0.7342 1.9266 1.0936 1.0936 1.5566 0.2564 0.2238 2.3779 0.4105 0.5944 2.1739 2.1919 1.3371 0.6997 3.6460 1.5241 4.4461 2.6959 4.6988 5.6461 3.9797 7.2328 0.6615 0.7359 1.2530 0.2532 0.4408 5.9181 4.7081 1.8303 17.3647 4.8345 1.0782 2.6151 1.0831 1.5709 1.0613 7.4408 2.0288 6.3435 2.2782 1.0071 3.9380 2.9928 8.3339 3.8847 6.1122 3.8674 9.9471 9.4029 6.8588 21.2371 30.4131 2.2047 0.4493 4.8196 19.0039 0.2331 6.1324 0.9946 0.5093 1.9304 1.8549 0.0547 0.1125 3.1035 4.0644 4.0943 5.9468 6.4962 13.9973 14.1717 7.4931 3.8871 3.9061 4.8121 5.6338 6.1925 2.8992 2.1893 1.7895 6.2252 0.9068 3.6898 1.8596 4.1886 4.5740 2.4543 10.8614 9.2459 3.7515 27.1759 0.9208 10.5335 5.3870 5.0518 1.7056 13.6062 4.8569 4.6914 5.5267 1.3907 1.4078 6.7771 6.4449 17.1074 10.2787 14.7413 10.1131 24.3629 9.2632 20.4379 0.3501 0.6607 5.0812 17.3416 10.0563 7.7079 41.8020 44.6979 48.9573 23.5170 1.0744 4.2115 29.2877 84.7264 102.6264 12.3086 105.3605 95.2495 38.6863 43.2356 68.1289 72.0661 145.3446 71.2173 28.4325 33.6721 39.4250 114.4165 66.0005 64.8009 52.5266 100.6482 3.1669 285.4061 182.5554 129.4032 74.7578 80.3763 49.5583 19.0589
0.7472 0.7068 0.7473 0.7487 0.7496 0.7497 0.7480 0.7363 0.7101 0.7408 0.7337 0.7480 0.7192 0.7257 0.7463 0.7382 0.5652 0.6625 0.3011 0.5969 0.3061 0.3965 0.3346 0.5689 0.7454 0.7131 0.0690 0.6668 0.6910 0.3792 0.4677 0.6264 0.5899 0.7359 0.6911 0.6722 0.5573 0.6652 0.5426 0.6401 0.5395 0.6955 0.7288 0.1956 0.7263 0.5520 0.4255 0.1039 0.1321 0.7443 0.7500 0.2661 0.0427 0.7221 0.7319 0.1010 0.4989 0.4588 0.4579 0.3964 0.7468 0.1283 0.0995 0.6192 0.2709 0.6447 0.3808 0.6913 0.1456 0.7391 0.3367 0.3609 0.5231 0.6154 0.4754 0.2152 0.7406 0.5630 0.2762 0.2124 0.1693 0.2573 0.1332 0.1096 0.1503 0.7478 0.7053 0.0465 0.3504 0.2316 0.4420 0.6752 0.6815 0.5313 0.5920 0.7480 0.6425 0.5908 0.3689 0.1272 0.6819 0.5229 0.0199 0.3549 0.7474 0.7496 0.3123 0.7495 0.5826 0.6872 0.5272 0.5820 0.4413 0.6524 0.7491 0.7486 0.1027 0.0847 0.6944 0.2645 0.2652 0.4865 0.2172 0.7489 0.5850 0.4859 0.7482 0.7212 0.3669 0.3478 0.7466 0.6415 0.6436 0.7327 0.7166 0.6721 0.7499 0.7487 0.7341 0.3590 0.7451 0.4664 0.5885 0.4507 0.3157 0.3943 0.6160 0.7354 0.7500 0.5674 0.5471 0.5827 0.5537 0.7359 0.3967 0.4381 0.2210 0.0220 0.2054 0.0321 0.0051 0.7486 0.7488 0.3240 0.2326 0.4519 0.6279 0.5145 0.7497 0.7428 0.7500 0.7066 0.6949 0.7026 0.6924 0.7498 0.1172 0.1298 0.1225 0.2019 0.2966 0.0477 0.7128
0.8553 0.8282 0.8554 0.8563 0.8569 0.8569 0.8559 0.8481 0.8304 0.8511 0.8464 0.8559 0.8367 0.8411 0.8547 0.8494 0.7222 0.7970 0.4628 0.7476 0.4687 0.5679 0.5014 0.7252 0.8541 0.8325 0.1290 0.8001 0.8173 0.5499 0.6373 0.7703 0.7421 0.8479 0.8173 0.8040 0.7157 0.7990 0.7035 0.7805 0.7009 0.8204 0.8431 0.3273 0.8415 0.7113 0.5970 0.1883 0.2333 0.8534 0.8571 0.4204 0.0820 0.8386 0.8452 0.1835 0.6657 0.6290 0.6282 0.5678 0.8550 0.2274 0.1811 0.7648 0.4264 0.7840 0.5515 0.8175 0.2542 0.8500 0.5038 0.5304 0.6869 0.7619 0.6444 0.3542 0.8510 0.7204 0.4328 0.3504 0.2895 0.4093 0.2351 0.1975 0.2613 0.8557 0.8272 0.0888 0.5189 0.3761 0.6131 0.8061 0.8106 0.6939 0.7437 0.8558 0.7823 0.7428 0.5390 0.2257 0.8109 0.6867 0.0390 0.5238 0.8555 0.8569 0.4760 0.8568 0.7362 0.8146 0.6905 0.7358 0.6124 0.7897 0.8566 0.8562 0.1863 0.1561 0.8196 0.4184 0.4192 0.6545 0.3569 0.8564 0.7382 0.6540 0.8559 0.8380 0.5369 0.5161 0.8549 0.7816 0.7831 0.8457 0.8349 0.8039 0.8571 0.8563 0.8467 0.5283 0.8539 0.6361 0.7409 0.6214 0.4799 0.5656 0.7624 0.8476 0.8571 0.7240 0.7073 0.7364 0.7127 0.8479 0.5680 0.6093 0.3620 0.0430 0.3407 0.0622 0.0102 0.8562 0.8564 0.4895 0.3774 0.6225 0.7714 0.6795 0.8569 0.8524 0.8571 0.8281 0.8200 0.8253 0.8182 0.8570 0.2098 0.2297 0.2183 0.3360 0.4576 0.0911 0.8323
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 8 6 6 6 6 6 6 8 6 6 1 6 1 6 1 6 8 7 6 8 6 6 6 6 6 6 6 7 1 1 6 6 6 6 6 6 6 8 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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
17124.9284 18061.8046 26215.5117
0.99960 0.02671 0.00873 -0.02668 0.99964 -0.00351 -0.00882 0.00328 0.99996
1
0.00506 0.00480 0.00330
0.10539 0.09992 0.06884
30.65 34.51 40.95 44.02 52.34 68.18 76.70 91.92 99.97 122.69 128.37 146.47 154.70 174.01 191.26 211.55 215.55 222.21 249.33 277.35 308.09 322.17 334.17 364.85 395.45 401.41 408.00 418.45 427.85 442.37 452.34 490.03 516.05 553.10 570.81 634.93 648.44 657.61 686.59 699.80 743.72 760.76 778.00 787.95 816.40 842.34 891.20 927.18 940.65 969.01 973.57 982.63 991.89 1040.51 1054.43 1087.47 1098.98 1113.21 1127.90 1133.91 1170.85 1177.58 1179.59 1199.99 1236.92 1249.57 1259.39 1307.19 1336.56 1363.24 1378.59 1382.45 1395.05 1398.19 1471.28 1473.75 1504.99 1512.64 1521.01 1532.94 1542.88 1548.47 1569.15 1574.06 1585.70 1609.65 1620.15 1631.82 1634.00 1645.72 1656.50 1658.76 1689.89 1693.81 1702.36 1727.25 1751.64 1766.45 1771.95 1802.27 1814.57 1820.70 1855.63 1857.68 1859.44 1859.58 1869.79 1879.58 1893.26 1897.90 1904.05 1912.40 1921.77 1932.57 1938.06 1942.45 1954.18 1984.75 2003.98 2073.70 2097.56 2111.24 2119.63 2123.82 2145.70 2156.19 2173.78 2177.89 2202.77 2253.39 2262.20 2300.23 2326.60 2335.07 2341.36 2344.58 2353.95 2359.51 2368.92 2372.09 2375.49 2381.24 2382.76 2407.52 2408.34 2428.61 2537.82 2563.46 2581.62 2593.58 2597.90 2613.71 2631.06 2911.47 2949.39 2996.36 4616.62 4638.70 4648.76 4657.64 4710.49 4740.49 4772.82 4799.88 4826.32 4827.10 4828.85 4832.52 4852.07 4852.26 4865.35 4866.55 4873.52 4877.29 4882.01 4888.84 4897.14 4897.71 4913.46 4926.45 4937.21 5304.08 5395.91
0.549844
0.579874
0.580818
0.485671
-1633.359558
-1633.329528
-1633.328584
-1633.423732
3.191280D-04
MUNgauss
RevisionA2.0
retrievium
17-Jul-2020
DUDE COc1ccc(c(c1)OC)[C@H]2[C@@H]3[C@H](C(=O)N(C3=O)c4ccccc4)[C@]([NH2+]2)(c5ccccc5)C(=O)OC C12497134
RHF
6-31G(d)
(6D,10F)
C1
487.186912
|X|Y|Z|
86.425600 83.272932 51.495327
71.829806
26
|36.858105|
|13.527216|73.516695|
|8.006936|25.457435|36.858105|
|6.711492|14.066254|13.731874|36.858105|
|4.511497|9.308031|7.982119|13.733264|36.858105|
|3.775648|8.218042|6.817831|7.849504|13.781686|36.858105|
|3.985255|9.475191|7.921265|6.831549|7.960553|13.517531|36.858105|
|5.262145|14.712801|13.636448|7.893738|6.914501|7.882386|13.849211|36.858105|
|3.178280|7.206243|5.210147|4.620049|5.320193|8.206922|14.245805|7.944475|73.516695|
|2.992317|6.804936|4.502791|3.781292|3.992800|5.243500|7.981578|6.712580|23.959481|36.858105|
|2.911107|6.021078|4.429415|4.957514|7.411797|12.619799|7.670976|5.061875|12.726190|4.708404|36.858105|
|2.695268|5.624879|4.017402|4.215308|5.652709|8.965524|7.340207|4.822530|14.805112|5.292244|17.709800|0.500000|
|2.595839|5.240464|3.680421|4.068288|5.530803|7.323869|5.536424|4.088969|9.793835|4.100490|12.483889|0.244292|36.858105|
|2.279941|4.563844|3.107253|3.343665|4.298388|5.486968|4.561488|3.476732|8.722147|3.828867|8.919807|0.227127|17.511873|0.500000|
|2.545140|4.936632|3.404557|4.003436|5.455066|5.916805|4.338912|3.502689|7.148588|3.179786|7.959296|0.160756|12.601975|0.248648|36.858105|
|2.896448|5.571143|3.912057|4.867770|6.896085|6.615845|4.636646|3.851773|7.135038|3.177322|7.347645|0.145320|8.987049|0.175436|17.529708|0.500000|
|2.283121|4.368703|2.900273|3.280451|4.058694|4.289626|3.511950|2.977246|5.977082|2.823824|5.160132|0.117878|8.042329|0.196272|12.529720|0.256586|36.858105|
|2.075174|3.890444|2.520935|2.845190|3.389807|3.450644|2.902222|2.541787|4.949207|2.404159|3.990572|0.094929|5.435061|0.143057|7.788985|0.184147|16.145051|73.516695|
|2.357497|4.605093|3.055115|3.316854|3.990869|4.417939|3.831517|3.233739|6.677261|3.206020|5.110901|0.120147|8.296119|0.198721|8.290833|0.198279|13.655208|14.728054|53.358707|
|2.602720|5.273858|3.617159|3.829040|4.750789|5.852984|5.136117|4.042774|9.179512|4.182154|6.963834|0.161121|12.585301|0.256206|8.085064|0.198271|8.118519|9.747856|18.548658|36.858105|
|2.683982|5.568391|3.774022|3.759236|4.392248|5.482965|5.500216|4.415713|10.317278|4.980208|5.809868|0.146174|7.810098|0.182269|5.475932|0.145690|5.489426|7.443266|11.253329|16.143124|73.516695|
|2.161620|4.168440|2.669608|2.820885|3.199522|3.433479|3.160303|2.801374|5.573233|2.833134|3.736939|0.092581|5.170988|0.134549|5.169435|0.134352|7.667110|11.752992|18.042133|7.644205|11.682457|36.858105|
|1.869565|3.574097|2.251566|2.361101|2.651437|2.846310|2.652184|2.366969|4.789761|2.483063|3.161366|0.081025|4.211887|0.118502|4.225691|0.106357|6.050496|10.588638|10.650610|5.426882|8.627400|13.768397|36.858105|
|1.728055|3.272918|2.019539|2.090592|2.283437|2.412921|2.300194|2.107577|4.149698|2.210957|2.598293|0.067619|3.255555|0.091014|3.262751|0.085170|4.286367|7.792206|7.006070|4.041694|6.884965|7.975025|13.762254|36.858105|
|1.791534|3.377555|2.058351|2.110911|2.255214|2.349105|2.273326|2.129813|4.047766|2.187925|2.443949|0.063387|2.973180|0.080620|2.972768|0.080523|3.747739|6.688743|6.182556|3.740062|6.652386|6.910231|7.937252|13.747989|36.858105|
|2.043905|3.866823|2.364180|2.421424|2.566015|2.650207|2.571628|2.431297|4.492498|2.418270|2.684973|0.068549|3.262184|0.085251|3.254038|0.090875|4.054100|6.955286|7.001085|4.281652|7.794741|7.975039|6.864940|7.933473|13.748684|36.858105|
|2.292236|4.395577|2.764383|2.875491|3.128098|3.261007|3.094670|2.856867|5.336580|2.785918|3.320557|0.082592|4.224355|0.106453|4.208889|0.118285|5.449585|8.741330|10.633504|6.048004|10.643025|13.769242|7.908049|6.864896|7.937160|13.761264|36.858105|
|2.374915|4.551427|3.101393|3.667921|4.967556|5.275951|3.882448|3.165196|6.485106|2.893092|7.414881|0.161570|8.006666|0.202705|12.480166|0.250747|6.857634|10.092575|6.928534|5.180616|7.137455|3.721643|3.302533|2.673115|2.436147|2.592461|3.154762|36.858105|
|2.660300|5.242457|3.700961|4.382417|6.385229|7.506048|5.045740|3.878131|8.260345|3.460539|12.252560|0.249274|8.132038|0.195088|8.206754|0.204893|4.996797|7.284168|5.928718|5.025222|7.358935|3.278754|2.876860|2.386476|2.223769|2.396457|2.894530|12.297831|53.358707|
|2.904496|5.648269|4.022872|5.025870|7.567120|7.613674|5.003442|4.020353|7.692738|3.278988|8.984226|0.192287|6.150142|0.145104|6.658260|0.192205|4.355163|6.578685|5.208884|4.315758|6.556623|2.980192|2.606424|2.204370|2.087452|2.266898|2.712348|9.024137|25.732635|0.500000|
|2.423122|4.763645|3.277387|3.727937|5.013089|5.917158|4.455853|3.488750|7.726131|3.316570|8.951556|0.239589|6.398884|0.175024|6.069897|0.148857|4.190379|6.349333|5.078313|4.253439|6.463566|2.914970|2.635276|2.213504|2.052055|2.177963|2.575531|9.039234|25.702714|0.328421|0.500000|
|2.318136|4.297235|2.859033|3.466065|4.453560|4.231506|3.231336|2.790216|5.264926|2.434062|5.006303|0.115794|5.028217|0.128356|7.296470|0.194323|5.264229|8.863331|5.401277|3.852336|5.623625|3.137745|2.833507|2.376502|2.200929|2.336005|2.767318|12.502144|10.286217|0.211855|0.176953|36.858105|
|2.243407|4.119365|2.702714|3.248262|4.023718|3.784636|2.977932|2.619525|4.867711|2.275764|4.297960|0.105138|3.971578|0.104273|4.951576|0.135993|3.821944|6.507879|4.243408|3.127083|4.768176|2.566154|2.357041|2.028599|1.897834|2.003109|2.318437|7.508713|8.845682|0.201757|0.172327|13.662525|36.858105|
|2.113418|3.787875|2.421042|2.889069|3.379460|3.090968|2.529146|2.302007|4.127983|1.981414|3.324723|0.083056|3.137089|0.082698|3.822941|0.108430|3.191267|5.645847|3.614394|2.616669|4.079393|2.266018|2.103942|1.848411|1.745684|1.835782|2.086642|5.001886|6.077858|0.138750|0.119735|7.910418|13.777759|36.858105|
|2.051663|3.626723|2.290059|2.731162|3.121756|2.815335|2.333193|2.154977|3.799084|1.847441|2.974596|0.073684|2.931172|0.076782|3.667563|0.106047|3.230474|5.944265|3.614637|2.535935|3.951191|2.307253|2.147824|1.900416|1.801696|1.893306|2.139350|4.427967|5.118076|0.113660|0.097892|6.855752|7.943620|13.738365|36.858105|
|2.102325|3.736238|2.376031|2.846987|3.298596|2.977687|2.443730|2.241619|3.972296|1.926135|3.175915|0.076985|3.281651|0.084947|4.361479|0.127209|3.963107|7.568744|4.245306|2.873750|4.389997|2.691699|2.487267|2.175273|2.052127|2.162973|2.471533|5.018110|5.349912|0.115147|0.098679|7.930795|6.883987|7.944460|13.766446|36.858105|
|2.232382|4.057153|2.643325|3.192869|3.894507|3.585815|2.843595|2.533873|4.620835|2.194417|3.992742|0.093595|4.281994|0.108940|6.343749|0.180639|5.437913|10.172502|5.393842|3.601217|5.292421|3.246526|2.942335|2.489393|2.315093|2.455607|2.889957|7.561258|6.959304|0.144293|0.122453|13.712749|7.920504|6.860481|7.923909|13.740601|36.858105|
|2.018454|3.868340|2.563105|2.885659|3.650318|4.027222|3.248077|2.678745|5.775558|2.665473|5.630151|0.142736|6.395586|0.204276|7.487688|0.153359|5.765550|9.153743|6.126341|4.481289|6.376718|3.462262|3.275406|2.654448|2.353576|2.422003|2.865372|12.399500|10.402888|0.161352|0.215128|7.608757|5.908464|4.274776|3.794990|4.155697|5.597830|36.858105|
|1.866226|3.560878|2.324095|2.574838|3.156836|3.456715|2.897347|2.432161|5.224586|2.482407|4.591536|0.118435|5.712269|0.191330|6.625098|0.136056|6.226596|10.516092|6.501916|4.433905|6.296303|3.765244|3.724427|2.965378|2.552238|2.567140|3.012786|7.982962|7.337898|0.121674|0.147742|5.849899|4.588639|3.628526|3.408048|3.846076|5.049034|16.153836|73.516695|
|1.940954|3.724100|2.449915|2.721624|3.383149|3.757779|3.109165|2.576742|5.615207|2.607106|5.127043|0.141152|5.055786|0.160140|5.266136|0.119865|4.169779|6.753704|4.811445|3.679444|5.530560|2.845350|2.717312|2.274841|2.046811|2.101561|2.434715|8.054722|9.762282|0.157286|0.250599|6.167731|5.855297|4.248827|3.564785|3.637906|4.495280|14.470326|15.237389|73.516695|
|1.698931|3.242410|2.087524|2.265873|2.706123|2.982348|2.596170|2.203238|4.794658|2.312859|3.832504|0.109730|3.892164|0.126046|3.932778|0.092263|3.432927|5.780719|4.096516|3.076289|4.770171|2.534617|2.506938|2.138632|1.909791|1.923411|2.177288|5.130802|6.384217|0.110721|0.154966|4.394473|4.331359|3.490581|3.026983|3.054797|3.566442|8.092713|12.603478|23.532243|36.858105|
|17.584049|16.424625|7.034567|6.708122|4.569110|3.723393|3.790372|4.765921|5.393836|2.830733|2.902628|0.073306|2.658413|0.064335|2.660322|0.085534|2.418096|3.924152|3.396622|2.709349|4.932257|2.303475|1.973584|1.827218|1.909984|2.204261|2.479109|2.437577|3.628016|0.080578|0.066615|2.397378|2.284321|2.162014|2.133776|2.218045|2.353452|2.053757|3.397958|3.461686|1.700687|0.500000|
|17.673948|16.985109|5.899629|4.903196|3.621898|3.179757|3.424472|4.439297|5.063526|2.772023|2.540350|0.066474|2.298211|0.056950|2.240578|0.069575|2.044407|3.332683|2.889366|2.326942|4.308517|1.978773|1.730976|1.618059|1.685924|1.912584|2.108762|2.099598|3.168543|0.069650|0.059728|2.049590|1.993069|1.892435|1.843486|1.883031|1.983884|1.818928|3.014806|3.125164|1.558532|0.299925|0.500000|
|17.583173|16.423727|7.024442|6.706859|4.563943|3.719942|3.786254|4.758955|5.391749|2.802369|2.894977|0.074526|2.536171|0.062166|2.519676|0.079581|2.227988|3.619486|3.069486|2.474681|4.452339|2.048049|1.786420|1.645063|1.688612|1.904815|2.136210|2.411494|3.709988|0.084362|0.069343|2.395481|2.364003|2.245768|2.161970|2.179725|2.289413|2.042085|3.326182|3.525113|1.730489|0.298240|0.299943|0.500000|
|7.392962|12.472347|8.846921|17.787845|8.944822|5.627734|4.936171|5.610909|6.521197|3.126503|4.054743|0.097114|3.491008|0.081486|3.608574|0.122431|3.039103|4.819809|4.092871|3.316579|5.723957|2.612991|2.211187|1.980393|2.010728|2.299294|2.687749|3.368948|5.225757|0.123789|0.092059|3.351197|3.187289|2.932791|2.823462|2.924385|3.180744|2.669090|4.268018|4.477476|2.117758|0.221524|0.144957|0.221980|0.500000|
|3.930345|7.522332|5.696830|9.058646|17.675861|8.873951|5.627870|4.971084|7.587530|3.323452|6.733657|0.140824|5.411516|0.118162|6.110308|0.230337|4.374581|6.604787|5.472576|4.487751|7.029799|3.195632|2.670908|2.289279|2.241252|2.526592|3.073902|5.832533|9.589212|0.254261|0.147529|5.609119|4.948855|4.091067|3.777020|4.030086|4.849957|4.005723|6.061739|6.481856|2.859242|0.113543|0.089401|0.113369|0.220749|0.500000|
|4.907229|13.690132|8.987902|5.658677|4.979901|5.602386|8.885720|17.789253|12.538009|7.391169|4.117475|0.113806|3.485193|0.085290|2.988601|0.089182|2.626354|4.046357|3.923959|3.542851|7.084193|2.574076|2.209886|1.998844|2.034130|2.308740|2.652566|2.723902|4.423993|0.092192|0.083509|2.421793|2.293805|2.043202|1.922599|1.991786|2.223558|2.379520|3.896618|4.105008|2.017553|0.120715|0.122818|0.120550|0.124168|0.107949|0.500000|
|3.112272|7.124899|4.605236|3.786915|3.877691|4.862296|7.144390|6.727677|16.452042|17.614393|4.257829|0.124807|3.940562|0.100481|3.115465|0.087755|2.848444|4.318028|4.522811|4.317306|9.699730|3.009676|2.600028|2.336914|2.354307|2.647543|3.047522|2.750176|4.323711|0.084207|0.082948|2.337915|2.160414|1.899458|1.796580|1.891558|2.150381|2.513570|4.226196|4.285210|2.145491|0.082929|0.080604|0.078895|0.087582|0.089804|0.215668|0.500000|
|2.560665|5.595056|3.615284|3.183229|3.427360|4.429256|5.888170|4.905699|16.950440|17.672845|4.364017|0.141655|3.959119|0.107830|3.040582|0.082087|2.746603|4.181504|4.253237|4.028329|8.467000|2.788333|2.500337|2.228775|2.177969|2.362611|2.690915|2.796272|4.471233|0.084651|0.089499|2.334644|2.184355|1.900614|1.770881|1.845797|2.103284|2.664730|4.463276|4.670051|2.374688|0.067986|0.066568|0.067379|0.075050|0.082133|0.144955|0.299787|0.500000|
|3.090061|7.108150|4.530848|3.683487|3.736982|4.657749|6.915418|6.691409|16.410559|17.599964|4.067667|0.126200|3.461006|0.090209|2.808020|0.078851|2.488412|3.833535|3.745081|3.440938|6.983834|2.460149|2.182475|1.968886|1.958255|2.153080|2.440317|2.626748|4.300570|0.085286|0.085308|2.266709|2.162383|1.903602|1.768178|1.821061|2.044691|2.422067|3.988702|4.284405|2.154170|0.079102|0.080563|0.080865|0.085480|0.086651|0.227149|0.297839|0.299914|0.500000|
|1.781418|3.406583|2.154825|2.271643|2.585935|2.804107|2.584080|2.275323|4.724149|2.425663|3.223932|0.083528|4.343625|0.129039|4.373517|0.105315|6.254556|11.232958|9.799924|5.182979|7.948413|8.922396|17.736845|8.899341|5.641410|4.949375|5.637522|3.520393|4.080481|0.074273|0.077281|2.976432|2.467948|2.185172|2.216008|2.560898|3.055835|3.664765|7.761142|5.328103|2.803576|0.051815|0.045788|0.047720|0.059031|0.072995|0.058891|0.069193|0.068646|0.059379|0.500000|
|1.576752|2.973926|1.823167|1.883354|2.050527|2.165588|2.070915|1.902498|3.764049|2.018797|2.345743|0.061852|2.880020|0.082187|2.889320|0.074902|3.680992|6.842386|5.681864|3.415336|5.826129|5.665664|8.937759|17.732345|8.908916|5.643300|4.948968|2.450381|2.979471|0.056215|0.057168|2.201478|1.902383|1.745250|1.794025|2.037012|2.301787|2.491961|5.000066|3.842432|2.071953|0.046050|0.041218|0.041919|0.049775|0.057296|0.050412|0.058717|0.057026|0.050354|0.214885|0.500000|
|1.664502|3.116123|1.874225|1.909506|2.014035|2.084542|2.035991|1.931452|3.630620|1.987683|2.151077|0.056332|2.548336|0.069505|2.548045|0.069429|3.105891|5.604874|4.921529|3.100416|5.578124|4.972102|5.647890|8.919506|17.727598|8.919796|5.647829|2.144817|2.689456|0.051905|0.051098|1.966234|1.720008|1.598227|1.652349|1.864789|2.068703|2.086393|4.003265|3.273502|1.736262|0.049193|0.043879|0.043604|0.050884|0.055572|0.051725|0.059350|0.055095|0.049942|0.124079|0.214871|0.500000|
|2.073429|3.891307|2.336851|2.367069|2.447432|2.491943|2.454330|2.377910|4.247706|2.320828|2.461748|0.063133|2.888264|0.074954|2.878322|0.082059|3.425474|5.888806|5.676904|3.679314|6.865788|5.665416|4.948901|5.643340|8.909598|17.731218|8.936495|2.342217|2.998066|0.058651|0.055776|2.144761|1.865224|1.726249|1.783124|2.018730|2.254392|2.173074|4.036562|3.402406|1.754879|0.062514|0.054340|0.053230|0.062976|0.066517|0.063356|0.071276|0.062454|0.058024|0.107481|0.124075|0.214896|0.500000|
|2.620090|5.049342|3.196877|3.325356|3.563996|3.648352|3.474151|3.261360|5.797443|3.005792|3.544285|0.086689|4.368961|0.105337|4.337663|0.128734|5.206037|8.072159|9.773005|6.266160|11.439755|8.920773|5.637080|4.949503|5.642160|8.901687|17.738908|3.221707|4.128300|0.080186|0.073931|2.842744|2.389791|2.149723|2.197631|2.527897|2.951033|2.827200|5.133758|4.308789|2.137076|0.079823|0.066326|0.066939|0.085896|0.095757|0.083201|0.092760|0.078643|0.073150|0.124168|0.107485|0.124096|0.214932|0.500000|
|2.227288|4.142268|2.726642|3.217321|3.993822|3.900200|3.094377|2.689392|5.126187|2.379847|4.519969|0.114722|3.946424|0.105689|4.551445|0.122240|3.483562|5.795798|4.008187|3.050049|4.715547|2.426910|2.238895|1.932319|1.807461|1.903337|2.194764|6.909651|9.704722|0.221683|0.212590|8.830034|17.703506|8.987860|5.663740|4.957624|5.622415|5.898278|7.865922|11.862692|4.799965|0.062007|0.055134|0.065455|0.086054|0.130672|0.065577|0.061760|0.063716|0.063214|0.065321|0.050512|0.045631|0.049332|0.062848|0.500000|
|2.021988|3.607418|2.277276|2.674655|3.050915|2.811431|2.354249|2.166854|3.866983|1.875446|2.980593|0.076347|2.761181|0.073560|3.216691|0.090943|2.727243|4.802395|3.178296|2.330726|3.697965|2.021343|1.890091|1.678843|1.592551|1.669457|1.877691|4.082509|5.293830|0.121064|0.108088|5.636652|8.941658|17.733681|8.902765|5.647448|4.946811|3.656469|5.583576|6.772985|3.252179|0.056869|0.050654|0.060203|0.075707|0.099513|0.053910|0.049718|0.050067|0.050580|0.054449|0.044278|0.040783|0.043879|0.053742|0.217756|0.500000|
|1.929083|3.370059|2.092459|2.461710|2.730513|2.464078|2.089589|1.960280|3.415617|1.684659|2.559365|0.064373|2.519916|0.066443|3.054104|0.088461|2.770275|5.134882|3.178006|2.230891|3.531469|2.073601|1.946960|1.749134|1.669696|1.747940|1.946936|3.543217|4.247362|0.093875|0.082439|4.944244|5.650743|8.914978|17.732780|8.920185|5.641032|3.145993|5.142063|5.350390|2.646337|0.055720|0.048561|0.056637|0.071530|0.089535|0.049066|0.045655|0.044909|0.045086|0.055541|0.046140|0.042903|0.046082|0.055491|0.124613|0.214649|0.500000|
|2.004673|3.528895|2.211593|2.615783|2.946625|2.663548|2.234907|2.079183|3.646238|1.794062|2.795172|0.068388|2.941271|0.076424|3.822139|0.112114|3.699739|7.329793|4.030992|2.675502|4.133009|2.636364|2.457097|2.181490|2.071552|2.175740|2.451900|4.098365|4.486830|0.095355|0.083285|5.650048|4.959274|5.647671|8.916751|17.736340|8.944257|3.525835|6.044155|5.493052|2.680886|0.059272|0.050238|0.057349|0.075368|0.097500|0.051780|0.049391|0.047815|0.047148|0.069663|0.056904|0.052577|0.056655|0.069304|0.107633|0.124105|0.214819|0.500000|
|2.209323|4.033937|2.622701|3.125901|3.780838|3.541343|2.843764|2.532820|4.650797|2.223442|3.949953|0.092071|4.552091|0.115032|7.116921|0.199960|6.977138|14.313711|6.396334|4.000620|5.759719|3.832961|3.442044|2.861091|2.638678|2.803495|3.347449|7.000799|6.379817|0.126995|0.111248|8.878616|5.630512|4.948855|5.651692|8.945182|17.752345|5.386200|9.336805|7.345552|3.362709|0.065343|0.054712|0.061955|0.085824|0.126720|0.061973|0.061264|0.059339|0.056945|0.098868|0.072654|0.064683|0.070497|0.093773|0.123459|0.107478|0.124352|0.216833|0.500000|
|1.664138|3.173339|2.031342|2.189989|2.583774|2.836623|2.505203|2.144271|4.635818|2.253000|3.545509|0.103933|3.424384|0.107650|3.397676|0.082446|2.946097|4.952125|3.596368|2.747241|4.356223|2.255304|2.217234|1.921830|1.739046|1.758556|1.975611|4.357976|5.869898|0.105344|0.147279|3.895896|4.081005|3.364015|2.859252|2.798867|3.168514|5.936557|9.098714|16.820536|17.696557|0.045911|0.042541|0.047368|0.056968|0.075232|0.054846|0.057543|0.064287|0.059108|0.067752|0.051788|0.044239|0.044993|0.054318|0.131364|0.090056|0.070414|0.068388|0.081864|0.500000|
|1.659040|3.189467|2.049336|2.191279|2.600987|2.925214|2.599709|2.194306|4.919608|2.397202|3.790530|0.111087|3.991290|0.135741|3.843339|0.089044|3.468540|5.785193|4.257777|3.214500|5.015029|2.652831|2.665321|2.263656|1.998745|1.995070|2.252563|4.648652|5.859791|0.100324|0.138102|3.821138|3.625416|2.982116|2.662319|2.741474|3.212500|7.174103|12.642784|16.371362|17.667198|0.046133|0.042445|0.046544|0.056487|0.074921|0.056260|0.061764|0.069526|0.061400|0.084055|0.061239|0.050393|0.050268|0.060787|0.108899|0.077169|0.065358|0.068138|0.086952|0.297905|0.500000|
|1.611481|3.041328|1.940831|2.118023|2.499546|2.683383|2.338796|2.019754|4.256252|2.079305|3.337126|0.092794|3.475775|0.109658|3.683978|0.087427|3.338954|5.842176|3.905752|2.837386|4.395077|2.458198|2.464541|2.117828|1.884298|1.882742|2.113302|4.733853|5.537921|0.099269|0.127204|4.362537|4.297960|3.592592|3.179437|3.214886|3.684267|7.221377|12.513700|16.403389|17.671331|0.045085|0.041161|0.045624|0.055716|0.074310|0.051503|0.054287|0.058952|0.053988|0.076947|0.057438|0.047760|0.047710|0.057267|0.126274|0.092553|0.077537|0.078779|0.096333|0.298071|0.299183|0.500000|
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