Version2.0
2020-01-09T10:28:10Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
21-Oct-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC[C@H](C)NC(=O)[C@H]1CS[C@@H](N1C(=O)c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C(F)(F)F C35059387
RHF
6-31G(d)
(6D,7F)
CC[C@H](C)NC(=O)[C@H]1CS[C@@H](N1C(=O)c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C(F)(F)F
C01[X(C25H29F3N2O5S1)]
189
C1
602
CC[C@@H](NC(=O)[C@H]1CS[C@@H](N1C(=O)c1cc(OC)c(c(c1)OC)OC)c1ccc(cc1)C(F)(F)F)C
CC[C@@H](NC(=O)[C@H]1CS[C@@H](N1C(=O)c1cc(OC)c(c(c1)OC)OC)c1ccc(cc1)C(F)(F)F)C
CC[C@H](C)NC(=O)[C@H]1CS[C@@H](N1C(=O)c2cc(OC)c(OC)c(OC)c2)c3ccc(cc3)C(F)(F)F
InChIKey=RVALKENQYOVOHL-NDGOPHNLSA-N
InChI=1S/C25H29F3N2O5S/c1-6-14(2)29-22(31)18-13-36-24(15-7-9-17(10-8-15)25(26,27)28)30(18)23(32)16-11-19(33-3)21(35-5)20(12-16)34-4/h7-12,14,18,24H,6,13H2,1-5H3,(H,29,31)/t14-,18+,24+/m0/s1
InChI=1/C25H29F3N2O5S/c1-6-14(2)29-22(31)18-13-36-24(15-7-9-17(10-8-15)25(26,27)28)30(18)23(32)16-11-19(33-3)21(35-5)20(12-16)34-4/h7-12,14,18,24H,6,13H2,1-5H3,(H,29,31)/t14-,18+,24+/m0/s1/f/h29H
CC[C@H](C)NC(=O)[C@H]1CS[C@@H](N1C(=O)c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C(F)(F)F
C01[X(C25H29F3N2O5S1)]
189
C01
602
CC[C@@H](NC(=O)[C@H]1CS[C@@H](N1C(=O)c1cc(OC)c(c(c1)OC)OC)c1ccc(cc1)C(F)(F)F)C
CC[C@@H](NC(=O)[C@H]1CS[C@@H](N1C(=O)c1cc(OC)c(c(c1)OC)OC)c1ccc(cc1)C(F)(F)F)C
CC[C@H](C)NC(=O)[C@H]1CS[C@@H](N1C(=O)c2cc(OC)c(OC)c(OC)c2)c3ccc(cc3)C(F)(F)F
InChIKey=RVALKENQYOVOHL-NDGOPHNLSA-N
InChI=1S/C25H29F3N2O5S/c1-6-14(2)29-22(31)18-13-36-24(15-7-9-17(10-8-15)25(26,27)28)30(18)23(32)16-11-19(33-3)21(35-5)20(12-16)34-4/h7-12,14,18,24H,6,13H2,1-5H3,(H,29,31)/t14-,18+,24+/m0/s1
InChI=1/C25H29F3N2O5S/c1-6-14(2)29-22(31)18-13-36-24(15-7-9-17(10-8-15)25(26,27)28)30(18)23(32)16-11-19(33-3)21(35-5)20(12-16)34-4/h7-12,14,18,24H,6,13H2,1-5H3,(H,29,31)/t14-,18+,24+/m0/s1/f/h29H
4416.3564575734
-2142.63741
1-A
19869.6894
138
464
602
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11.10216
-3.8680 -1.4130 0.3182
4.1303
|XX|YY|ZZ|XY|XZ|YZ|
-219.3825 -214.1294 -208.3206 12.1045 0.4444 -4.6738
|XX|YY|ZZ|XY|XZ|YZ|
-5.4383 -0.1852 5.6236 12.1045 0.4444 -4.6738
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-95.1358 63.8589 11.1598 -22.0620 -22.1309 37.8186 48.3163 22.1243 22.3428 28.8988
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189
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12.9285 16.0714 16.1952 21.2003 28.2905 31.4576 49.4883 54.6917 61.1270 64.4880 76.4953 82.8649 94.4136 94.8020 102.2859 110.0610 117.9939 128.7903 142.0570 153.0978 160.1690 173.0784 186.5570 197.2595 207.5592 209.9927 219.8078 233.8232 252.0717 262.2629 268.0318 275.9315 283.7286 294.0747 311.2146 320.3140 322.4265 343.1995 360.5944 372.4141 394.4410 401.0936 424.5647 438.8215 443.2705 457.9710 463.4324 471.4934 486.1636 509.7720 543.4512 555.2414 564.7684 575.3982 585.4820 627.9913 635.7338 666.4166 672.2250 681.4017 691.5069 711.1385 745.5733 772.1177 787.8754 812.2725 816.1752 825.5962 836.5399 845.2210 854.5916 862.1619 884.6562 886.2103 903.2610 921.5395 943.8671 952.3486 964.6390 978.7311 990.9065 997.2756 1033.7285 1035.8349 1064.7775 1067.7387 1090.4446 1096.2139 1098.4011 1108.0402 1113.7106 1134.7656 1149.3673 1160.9342 1177.6311 1193.9962 1205.3865 1231.4067 1247.8693 1265.4579 1272.9544 1284.1591 1288.6273 1289.3965 1292.7665 1295.8842 1296.9721 1301.3723 1311.6686 1318.6728 1325.0454 1333.2616 1339.2745 1341.3528 1350.8090 1360.6310 1384.7648 1400.1766 1400.9036 1403.1630 1414.0240 1421.2761 1455.0396 1457.2934 1469.8637 1483.2667 1487.1635 1501.9362 1508.2937 1529.2206 1540.4651 1554.3062 1566.5008 1575.9494 1587.5848 1590.4413 1621.5525 1630.2006 1632.5332 1639.2247 1640.8569 1641.2876 1643.5566 1644.8080 1648.1208 1651.7320 1651.8540 1654.3230 1656.8983 1658.9798 1661.2884 1699.6700 1701.8130 1724.5698 1783.0624 1786.8502 1796.2785 1831.8892 1925.5516 1941.7588 3180.1271 3199.0949 3206.9215 3210.9557 3215.5136 3219.3653 3220.4269 3240.6982 3257.6690 3261.8796 3273.2806 3275.6041 3280.7685 3283.7970 3287.3742 3291.4717 3305.4676 3307.9901 3320.7435 3331.4315 3332.6453 3332.7214 3378.4809 3380.9967 3398.2214 3411.4708 3414.7675 3425.8144 3866.2376
6.6973 3.4905 13.3834 6.0123 4.5857 6.0881 5.1168 6.2225 3.0912 4.1393 2.7212 3.9087 4.9932 4.1709 4.9083 5.4132 2.9431 3.4829 6.7665 6.9330 1.0797 5.3203 3.4303 3.4857 4.1531 4.1532 4.0916 1.4801 1.1281 2.1362 1.6925 3.5489 1.4903 5.2721 4.4031 3.1564 2.5089 4.5165 8.5171 6.3908 4.5472 5.7093 2.9402 7.7616 4.3944 4.5355 3.9089 8.0653 2.8333 1.7299 6.2671 1.9852 5.9542 6.8013 6.0084 11.2692 4.4117 4.3107 4.2897 4.8249 6.9861 7.3113 4.6887 5.1815 5.4731 5.2118 5.4421 6.5402 6.4803 1.6082 3.6873 4.6721 4.5147 3.8802 2.2895 3.0137 2.6537 1.2712 1.6467 1.9890 1.5609 1.9361 4.1690 3.8065 2.2294 1.7600 1.8175 1.4002 1.8252 1.4045 3.2373 2.5915 5.2513 3.7398 4.0240 5.0128 2.0799 2.0674 5.8891 1.8194 2.2552 2.9041 2.4631 1.2712 1.2675 1.2836 1.9716 3.6776 1.2538 1.9562 1.5495 1.4537 1.8746 6.7829 1.8930 1.7228 5.3439 1.5875 1.9572 2.3428 1.5725 1.5662 1.3489 1.2579 3.2079 5.0901 1.3920 1.2831 1.7468 3.0198 1.4952 1.6601 1.2903 1.2872 2.3733 2.4592 1.2345 1.0743 1.0994 1.0637 1.2742 1.0531 1.2800 1.0520 1.0977 1.0530 1.0476 1.0598 1.0597 1.0560 1.0560 2.5749 4.0895 1.9222 6.1162 7.3713 5.6195 5.5083 12.6636 9.1910 1.0649 1.0416 1.0470 1.0346 1.0342 1.0312 1.0904 1.0870 1.0972 1.1028 1.0583 1.1070 1.1039 1.1068 1.1077 1.0868 1.0922 1.0958 1.1049 1.1024 1.1100 1.1035 1.0911 1.0895 1.0961 1.0946 1.0919 1.0919 1.0779
0.0007 0.0005 0.0021 0.0016 0.0022 0.0035 0.0074 0.0110 0.0068 0.0101 0.0094 0.0158 0.0262 0.0221 0.0303 0.0386 0.0241 0.0340 0.0805 0.0957 0.0163 0.0939 0.0703 0.0799 0.1054 0.1079 0.1165 0.0477 0.0422 0.0866 0.0716 0.1592 0.0707 0.2686 0.2513 0.1908 0.1537 0.3134 0.6525 0.5222 0.4168 0.5412 0.3123 0.8806 0.5087 0.5605 0.4946 1.0564 0.3946 0.2649 1.0905 0.3606 1.1190 1.3267 1.2135 2.6185 1.0505 1.1279 1.1421 1.3199 1.9683 2.1785 1.5356 1.8200 2.0017 2.0260 2.1359 2.6265 2.6719 0.6769 1.5867 2.0462 2.0818 1.7955 1.1006 1.5079 1.3929 0.6793 0.9028 1.1226 0.9030 1.1345 2.6248 2.4064 1.4892 1.1822 1.2733 0.9914 1.2974 1.0160 2.3658 1.9661 4.0873 2.9697 3.2879 4.2105 1.7805 1.8470 5.4031 1.7166 2.1531 2.8216 2.4098 1.2452 1.2480 1.2700 1.9540 3.6696 1.2709 2.0042 1.6028 1.5225 1.9810 7.1904 2.0351 1.8792 6.0375 1.8337 2.2631 2.7177 1.8525 1.8640 1.6826 1.5740 4.0834 6.5980 1.8139 1.7053 2.3414 4.1608 2.0905 2.3630 1.8655 1.8836 3.5243 3.6650 1.9125 1.6821 1.7264 1.6840 2.0212 1.6714 2.0372 1.6769 1.7567 1.6927 1.6841 1.7088 1.7140 1.7124 1.7172 4.3828 6.9782 3.3682 11.4569 13.8666 10.6830 10.8910 27.6641 20.4176 6.3453 6.2804 6.3444 6.2846 6.3002 6.2972 6.6630 6.7258 6.8607 6.9135 6.6810 6.9978 7.0003 7.0319 7.0531 6.9370 7.0312 7.0649 7.1788 7.2085 7.2638 7.2213 7.3379 7.3381 7.4575 7.5055 7.5019 7.5502 9.4931
0.1495 0.4435 0.2006 0.4440 0.0925 0.0589 1.7479 4.2418 5.1318 1.0758 2.4825 3.2128 1.7322 1.2214 1.2195 3.1503 2.4788 2.1896 2.0011 3.6498 0.1488 3.1565 3.1497 0.9060 7.1645 1.2719 6.7697 0.4089 0.0834 1.1966 0.8281 2.1273 1.0234 6.8525 13.5635 4.6314 2.1726 9.0421 5.4720 16.9326 0.8039 24.9153 5.8937 1.8538 0.2211 10.1593 1.5063 4.4975 2.5211 20.4725 4.7919 75.9036 1.1779 4.1894 0.2065 1.6483 2.2618 13.5776 7.9973 0.8529 0.3612 11.9424 0.1978 24.3800 48.7565 13.5662 7.0831 23.0560 30.6387 2.5903 4.7038 42.7742 6.8188 10.6305 3.9634 5.5584 11.7090 0.2848 34.3029 26.7887 18.0435 3.3362 3.4976 6.6926 9.5129 3.4528 10.3993 1.9521 0.8049 1.2916 19.1373 1.0054 83.1615 11.8032 84.8633 1.6644 21.0400 9.4179 46.3963 33.5450 30.3713 16.5617 32.3197 2.4260 3.3550 8.4716 8.3305 295.5794 13.2985 4.6339 65.3919 68.8267 240.6140 237.8708 37.8396 33.2497 130.5933 66.3932 191.5505 176.5295 11.3866 115.0943 12.9660 1.6871 130.0022 399.3246 58.2069 4.0790 128.8683 381.8784 10.8413 40.6720 2.4148 0.8169 134.7284 236.2943 23.8137 3.5024 8.2373 14.8384 1.9118 2.4245 22.3409 5.7080 0.8941 8.1916 4.2437 4.6676 7.9123 25.0432 13.9381 1.3598 114.9365 429.1716 4.5974 191.6133 13.3672 26.5827 377.9640 256.6091 30.6910 48.0098 22.6928 46.6462 42.4351 55.4392 49.8282 28.2087 38.0691 45.2899 18.0813 45.9007 43.5640 40.1120 40.9027 18.9749 5.3237 30.7677 52.0273 45.4899 11.1526 34.5216 7.8966 3.7102 5.1302 2.4940 0.8008 1.6631 27.8987
0.1842 0.2876 0.1297 1.3890 1.0310 1.0661 1.2576 0.4165 0.2300 4.7535 0.2558 0.9433 0.2858 0.8006 0.5111 0.7589 0.8259 0.4471 0.8732 1.3371 0.1197 1.1499 0.5725 0.5964 2.1461 0.5488 1.0604 1.7737 0.2827 2.3795 0.4807 0.3607 0.7270 0.1834 0.0842 1.8405 0.7797 1.4482 1.4622 0.3455 6.0575 0.7943 0.3792 0.3226 1.5532 1.1453 1.0926 3.2551 0.5619 4.0987 3.0517 1.4970 1.6445 2.9452 1.5128 0.4830 0.8325 2.1254 0.3257 0.7075 5.2315 2.8471 6.9926 3.3821 6.9107 12.6274 2.2553 8.1830 1.0498 0.6741 6.3321 30.9690 13.7339 3.2742 2.0279 7.9220 9.7852 1.9644 3.4981 1.8362 0.7343 7.7401 1.7455 0.8791 7.8412 5.6637 1.8260 1.0586 7.0182 0.1553 0.2906 0.5306 11.9608 10.2994 5.9381 14.2915 0.9860 11.4042 15.1959 1.3933 7.5609 2.0320 3.8254 4.6643 3.7719 3.6244 7.6681 3.8149 10.4894 8.8419 3.6881 1.5815 4.5762 3.0373 0.2494 7.6877 0.4283 1.2411 0.7467 2.8829 8.4307 2.4560 1.7471 6.6293 1.4937 9.2246 2.7935 8.0317 2.6332 16.5206 4.1209 2.5306 0.9145 2.2920 0.6053 4.9655 6.6317 14.8422 16.7340 26.1016 3.9705 21.5322 4.3913 5.3091 24.4030 16.4038 21.2028 18.6976 7.0359 11.2326 15.2547 1.7156 13.0240 1.2870 2.0098 6.5581 90.5895 56.2375 32.2547 4.5841 41.5718 106.6517 99.0189 81.1895 83.3790 100.5633 159.4496 35.3996 87.6037 69.1576 110.5211 36.4153 95.0243 38.3810 34.5505 30.8811 56.8485 34.5459 140.6210 139.4232 64.3233 137.8601 20.6938 57.2198 78.5229 98.3757 37.8873 31.7399 27.9817
0.6841 0.7476 0.7381 0.7449 0.7477 0.7225 0.7497 0.7500 0.7336 0.7476 0.7406 0.7433 0.4886 0.7499 0.7304 0.4538 0.7404 0.7083 0.6259 0.7365 0.7498 0.1969 0.5367 0.5801 0.7252 0.3774 0.3778 0.7361 0.7495 0.3006 0.7439 0.1248 0.5397 0.3056 0.5256 0.2338 0.6081 0.2319 0.7450 0.4043 0.1263 0.6147 0.4049 0.7484 0.4883 0.5796 0.5616 0.2540 0.1279 0.2379 0.1630 0.1775 0.7011 0.7257 0.7491 0.5149 0.6640 0.1440 0.1943 0.4638 0.7010 0.2593 0.1484 0.5310 0.2020 0.1109 0.3874 0.1162 0.2771 0.4770 0.4626 0.1097 0.1338 0.7167 0.3054 0.2071 0.6185 0.7310 0.3268 0.7235 0.7473 0.6752 0.6813 0.4225 0.1522 0.4379 0.6119 0.6410 0.7447 0.4954 0.4546 0.6920 0.7332 0.5873 0.1923 0.2476 0.4767 0.4559 0.7189 0.5679 0.1849 0.2860 0.2801 0.7365 0.7478 0.7498 0.3131 0.7468 0.1676 0.2192 0.2449 0.6573 0.5457 0.7497 0.6764 0.7089 0.6401 0.7201 0.5971 0.4992 0.5881 0.4393 0.5938 0.7130 0.5669 0.0659 0.6879 0.6814 0.2978 0.1753 0.6680 0.4076 0.7496 0.5411 0.7210 0.5377 0.7485 0.7460 0.7465 0.7362 0.5270 0.7420 0.5181 0.6015 0.7441 0.7427 0.7500 0.6885 0.6984 0.6335 0.6064 0.7335 0.2349 0.4096 0.6373 0.6771 0.5456 0.4876 0.1429 0.5002 0.2717 0.0311 0.0890 0.0224 0.0416 0.0102 0.2664 0.2495 0.6052 0.6277 0.1465 0.6994 0.7285 0.6769 0.7441 0.2184 0.2321 0.7454 0.5179 0.5079 0.7420 0.4496 0.4338 0.6270 0.1463 0.2194 0.2069 0.2297 0.1636
0.8124 0.8556 0.8493 0.8538 0.8556 0.8389 0.8569 0.8571 0.8463 0.8556 0.8510 0.8527 0.6564 0.8571 0.8442 0.6243 0.8508 0.8292 0.7699 0.8483 0.8570 0.3290 0.6985 0.7343 0.8407 0.5480 0.5484 0.8480 0.8568 0.4622 0.8531 0.2218 0.7011 0.4681 0.6891 0.3790 0.7563 0.3765 0.8539 0.5758 0.2243 0.7614 0.5764 0.8561 0.6562 0.7339 0.7192 0.4051 0.2267 0.3844 0.2803 0.3015 0.8243 0.8411 0.8565 0.6798 0.7981 0.2518 0.3254 0.6336 0.8242 0.4118 0.2585 0.6936 0.3362 0.1996 0.5585 0.2082 0.4339 0.6459 0.6325 0.1977 0.2361 0.8350 0.4678 0.3432 0.7643 0.8446 0.4926 0.8395 0.8554 0.8061 0.8104 0.5941 0.2642 0.6091 0.7593 0.7812 0.8537 0.6626 0.6250 0.8180 0.8461 0.7400 0.3226 0.3969 0.6456 0.6262 0.8365 0.7244 0.3121 0.4447 0.4377 0.8483 0.8557 0.8570 0.4769 0.8550 0.2871 0.3596 0.3934 0.7932 0.7060 0.8569 0.8069 0.8296 0.7806 0.8373 0.7477 0.6659 0.7406 0.6104 0.7451 0.8325 0.7236 0.1237 0.8151 0.8105 0.4590 0.2984 0.8010 0.5792 0.8569 0.7022 0.8379 0.6993 0.8562 0.8545 0.8549 0.8480 0.6902 0.8519 0.6825 0.7512 0.8533 0.8524 0.8571 0.8155 0.8224 0.7756 0.7550 0.8463 0.3805 0.5811 0.7784 0.8075 0.7060 0.6556 0.2500 0.6669 0.4274 0.0602 0.1635 0.0437 0.0799 0.0202 0.4207 0.3994 0.7541 0.7713 0.2556 0.8231 0.8429 0.8073 0.8533 0.3585 0.3768 0.8541 0.6824 0.6736 0.8519 0.6203 0.6052 0.7708 0.2553 0.3598 0.3429 0.3736 0.2812
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65
6 6 6 1 6 7 6 8 6 1 6 16 6 1 7 6 8 6 6 6 6 6 6 8 6 8 6 8 6 6 6 6 6 6 6 6 9 9 9 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 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 31.97207 12.00000 1.00783 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 18.99840 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
13944.2923 26059.8528 32377.3092
0.99956 0.02762 -0.01100 -0.02762 0.99962 -0.00046 0.01098 0.00076 0.99994
1
0.00621 0.00332 0.00268
0.12943 0.06925 0.05574
18.60 23.12 23.30 30.50 40.70 45.26 71.20 78.69 87.95 92.78 110.06 119.22 135.84 136.40 147.17 158.35 169.77 185.30 204.39 220.27 230.45 249.02 268.41 283.81 298.63 302.13 316.25 336.42 362.67 377.34 385.64 397.00 408.22 423.11 447.77 460.86 463.90 493.79 518.81 535.82 567.51 577.08 610.85 631.37 637.77 658.92 666.78 678.37 699.48 733.45 781.91 798.87 812.58 827.87 842.38 903.54 914.68 958.82 967.18 980.39 994.92 1023.17 1072.71 1110.91 1133.58 1168.68 1174.29 1187.85 1203.59 1216.08 1229.57 1240.46 1272.82 1275.06 1299.59 1325.89 1358.01 1370.22 1387.90 1408.18 1425.69 1434.86 1487.30 1490.34 1531.98 1536.24 1568.91 1577.21 1580.35 1594.22 1602.38 1632.67 1653.68 1670.33 1694.35 1717.89 1734.28 1771.72 1795.41 1820.71 1831.50 1847.62 1854.05 1855.15 1860.00 1864.49 1866.05 1872.38 1887.20 1897.28 1906.44 1918.27 1926.92 1929.91 1943.51 1957.64 1992.37 2014.54 2015.59 2018.84 2034.47 2044.90 2093.48 2096.72 2114.81 2134.09 2139.70 2160.95 2170.10 2200.21 2216.39 2236.30 2253.85 2267.44 2284.18 2288.29 2333.05 2345.50 2348.85 2358.48 2360.83 2361.45 2364.71 2366.51 2371.28 2376.47 2376.65 2380.20 2383.91 2386.90 2390.22 2445.45 2448.53 2481.27 2565.43 2570.88 2584.44 2635.68 2770.44 2793.76 4575.49 4602.78 4614.04 4619.85 4626.41 4631.95 4633.48 4662.64 4687.06 4693.12 4709.52 4712.86 4720.29 4724.65 4729.80 4735.69 4755.83 4759.46 4777.81 4793.19 4794.93 4795.04 4860.88 4864.50 4889.28 4908.35 4913.09 4928.98 5562.65
0.556983
0.591522
0.592466
0.485246
-2142.080427
-2142.045888
-2142.044944
-2142.152164
3.596176D-04
MUNgauss
RevisionA2.0
retrievium
09-Jan-2020
DUDE CC[C@H](C)NC(=O)[C@H]1CS[C@@H](N1C(=O)c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C(F)(F)F C35059387
RHF
6-31G(d)
(6D,10F)
C1
526.174929
|X|Y|Z|
74.580947 109.605163 47.896679
73.156811
18
|36.858105|
|12.469623|36.858105|
|7.405760|12.424531|36.858105|
|6.927517|8.883398|17.636345|0.500000|
|4.866938|7.518342|12.460870|0.247084|36.858105|
|6.191753|7.684484|13.051055|0.259811|7.815200|53.358707|
|5.351893|5.508404|7.691539|0.210500|5.346223|19.299765|36.858105|
|5.198022|5.001143|6.675812|0.220183|4.732400|11.497887|15.847782|73.516695|
|4.000681|4.038157|4.977332|0.131568|4.053927|10.674035|12.400739|14.228282|36.858105|
|3.901123|4.048074|4.796008|0.119395|4.049423|10.307064|8.767561|10.421950|17.573375|0.500000|
|3.165473|3.292835|4.137878|0.113545|3.702860|7.767819|7.671009|11.280224|12.441660|0.244886|36.858105|
|2.583677|2.595114|3.025463|0.083266|2.756318|5.240107|4.772209|7.694893|7.175316|0.173181|10.548307|388.023441|
|2.891457|2.749748|3.098671|0.086548|2.674528|5.353588|5.174541|8.731252|7.633478|0.171224|7.324982|74.031576|36.858105|
|2.779068|2.615012|2.948353|0.084719|2.545958|4.901322|4.755397|8.741334|6.085136|0.134595|6.238467|56.421484|17.651288|0.500000|
|3.696623|3.457970|3.926732|0.108037|3.206062|7.281479|7.749348|11.968919|13.113431|0.252436|7.981017|51.722486|12.994104|0.252105|53.358707|
|4.208593|3.659630|3.866156|0.105768|3.062671|6.812940|6.581987|10.665916|7.906759|0.191096|5.189476|34.384114|7.585069|0.177965|18.915425|36.858105|
|5.145866|4.344841|4.351973|0.113956|3.349818|7.729760|6.682150|10.065902|7.120001|0.196443|4.576040|28.707329|5.356750|0.128453|11.607658|15.855392|73.516695|
|3.584400|3.040263|3.122186|0.088105|2.545440|5.049770|4.614896|8.355764|5.072280|0.125126|3.975185|28.569110|6.385968|0.173177|10.547155|12.720124|14.347402|36.858105|
|3.336770|2.848724|2.983668|0.087405|2.451325|4.661367|4.329897|8.576594|4.486977|0.106298|3.807520|27.163743|5.860168|0.186182|8.633935|7.677465|9.893198|13.753710|36.858105|
|2.838498|2.433616|2.496911|0.073172|2.105188|3.758378|3.309522|6.498219|3.384546|0.083426|3.014461|22.073236|4.350404|0.137898|5.966173|5.070427|7.336626|7.964411|13.708747|36.858105|
|2.607996|2.237050|2.242841|0.064448|1.914946|3.358146|2.855349|5.386637|2.966573|0.075913|2.629590|19.615170|3.745184|0.111782|5.121363|4.475357|6.805868|6.902657|7.906927|13.684410|36.858105|
|2.727780|2.331493|2.304796|0.064857|1.962522|3.502697|2.938956|5.340905|3.124399|0.082113|2.686681|20.139836|3.873631|0.108750|5.455771|5.064959|7.871321|7.974334|6.840368|7.895157|13.666325|36.858105|
|3.173902|2.696183|2.675765|0.074292|2.236536|4.203395|3.587022|6.334063|3.922560|0.103498|3.196086|23.684270|4.797600|0.127514|7.246725|7.654132|11.377231|13.776374|7.883319|6.837351|7.902597|13.720935|36.858105|
|2.403258|2.080151|2.030457|0.056665|1.759931|3.040317|2.477013|4.444963|2.624704|0.070660|2.298720|17.313876|3.144498|0.087072|4.370504|3.885749|6.400553|5.222149|4.617979|5.288591|8.221844|14.185125|7.890071|73.516695|
|2.333704|2.045215|1.979688|0.054363|1.730765|2.979083|2.380031|4.163160|2.557468|0.070764|2.227340|16.838945|2.976919|0.079696|4.172593|3.690806|6.324295|4.531238|3.792145|3.983214|5.269001|8.022444|6.739170|24.156149|36.858105|
|2.249000|1.955732|1.952760|0.056185|1.697597|2.869285|2.388207|4.503995|2.459122|0.063651|2.240606|16.777199|3.032697|0.090638|4.065644|3.396362|5.365779|4.633160|5.230297|8.016950|14.081043|8.005373|5.226515|12.758862|4.709350|73.516695|
|2.230040|1.919757|1.885441|0.054403|1.640865|2.712919|2.217060|4.198882|2.222498|0.057934|2.018867|14.724152|2.577758|0.076121|3.558980|2.988225|4.905948|3.870060|4.284681|5.953317|8.151714|5.989272|4.308296|10.500648|4.173133|24.058022|36.858105|
|2.557879|2.227659|2.302427|0.068515|1.972147|3.381268|2.938337|5.901468|2.935046|0.072285|2.725052|19.805961|3.654956|0.118816|4.889900|3.891516|5.867657|5.216956|7.885832|14.171900|8.217008|5.284717|4.615428|7.309439|3.216470|12.762558|5.847118|73.516695|
|2.601016|2.300378|2.435032|0.074082|2.089841|3.544092|3.122445|6.528570|3.040706|0.073308|2.904864|20.557635|3.671199|0.123321|4.910285|3.706817|5.610613|4.533752|6.757330|8.026050|5.264982|3.982072|3.793313|5.717924|2.664500|8.356532|4.175772|24.181106|36.858105|
|2.547847|2.399794|2.595781|0.071486|2.280893|4.327792|3.854296|6.474376|5.195418|0.134464|4.851105|49.375435|12.548089|0.248473|10.326002|6.318969|8.468960|6.120603|5.207464|4.231929|3.955934|4.311116|5.308579|6.348689|3.463384|5.725692|2.668590|6.183954|3.287793|36.858105|
|2.248777|2.101457|2.245006|0.062703|1.993288|3.601833|3.143377|5.505559|3.884655|0.100196|3.777928|36.404464|7.586489|0.206076|7.116757|4.791358|6.714859|5.348115|5.021753|4.501147|4.317789|4.507333|4.982058|6.736671|3.556008|6.413181|2.877795|6.703634|3.461349|13.777931|36.858105|
|2.016482|1.886054|1.977590|0.054813|1.777341|3.114749|2.623496|4.562136|3.143990|0.084271|3.034706|27.819079|5.018520|0.133858|5.395479|3.859731|5.762499|4.329629|3.984013|3.829052|3.984889|4.314398|4.499175|6.968386|3.821085|6.226292|2.801453|5.816737|2.933983|7.909884|13.720314|36.858105|
|1.999257|1.880720|1.950939|0.053268|1.763175|3.082584|2.537673|4.306325|3.062417|0.085326|2.894772|25.978188|4.433682|0.111376|5.096580|3.726793|5.798277|3.973151|3.459966|3.269463|3.479940|3.992461|4.320129|6.756856|4.014955|5.464771|2.549487|4.951661|2.515579|6.856042|7.957016|13.803679|36.858105|
|2.199214|2.084824|2.167646|0.058320|1.952943|3.501771|2.869471|4.722161|3.595589|0.103775|3.303348|29.699206|5.011084|0.116758|5.961074|4.319919|6.814339|4.252455|3.511889|3.154841|3.274108|3.844465|4.517346|6.351058|3.875909|5.009394|2.395844|4.721565|2.442474|7.921175|6.891341|7.936768|13.694070|36.858105|
|2.506080|2.382939|2.530085|0.067981|2.246931|4.230700|3.583738|5.778563|4.830788|0.138430|4.323341|40.790500|7.513038|0.155481|8.541910|5.740734|8.537015|5.186740|4.152813|3.496030|3.448562|3.974631|4.994108|6.170966|3.598307|5.103609|2.442222|5.156228|2.719978|13.668158|7.958309|6.876793|7.946012|13.831587|36.858105|
|1.774386|1.672948|1.713153|0.046713|1.565627|2.651984|2.133653|3.639111|2.489056|0.070050|2.366232|20.329784|3.285996|0.084973|3.968096|2.960652|4.797364|3.164880|2.821454|2.765512|3.025291|3.451161|3.540095|6.268375|3.876860|4.978872|2.375417|4.300656|2.178863|4.451572|5.039194|7.590798|12.684063|7.644527|5.063261|36.858105|
|1.805494|1.683671|1.697005|0.046170|1.542356|2.605276|2.076560|3.545890|2.375563|0.067203|2.205604|18.217689|2.993220|0.077732|3.778379|2.932645|4.855543|3.188995|2.796312|2.781552|3.154608|3.741839|3.757784|7.210675|4.793611|5.231287|2.523455|4.282693|2.135495|3.895556|4.245293|5.755198|8.138769|6.276235|4.447063|14.340497|97.533100|
|1.675451|1.601860|1.642247|0.044459|1.519798|2.538794|2.012390|3.395686|2.351574|0.067335|2.261287|19.372464|2.965835|0.075752|3.626628|2.661029|4.406225|2.733755|2.443839|2.361965|2.528969|2.849505|2.981931|5.153674|3.214626|4.181445|2.047700|3.728378|1.927468|3.858768|4.087025|5.425536|8.134905|6.731587|4.573252|14.383593|20.172672|97.533100|
|1.631110|1.538549|1.579571|0.043441|1.450405|2.416541|1.947301|3.371978|2.233672|0.061906|2.163899|18.524362|2.958321|0.079150|3.533840|2.613492|4.216415|2.844341|2.640198|2.663464|2.914853|3.186339|3.129214|5.836387|3.454402|4.966275|2.359661|4.249301|2.151083|3.843164|4.621412|6.961078|8.112517|5.275229|4.019081|14.419087|20.120674|20.097421|97.533100|
|17.599299|8.752539|6.647837|0.169957|4.426839|9.196567|6.219683|10.251674|4.728797|0.128480|3.521631|20.523997|3.340180|0.087672|6.089105|5.414243|12.847112|4.382748|3.890877|3.201666|2.942278|3.146873|3.811688|4.837810|2.649520|4.402283|2.418668|4.968858|2.795095|2.936000|2.544101|2.262796|2.250848|2.506965|2.900292|1.972453|4.524901|4.163970|4.039155|0.500000|
|17.545532|8.790648|6.739516|0.206026|4.537017|7.505685|5.187807|9.912856|3.804605|0.098988|3.103553|18.045255|2.863338|0.078417|4.894912|4.038446|8.219860|3.585199|3.500530|2.997940|2.694138|2.738269|3.117917|4.249550|2.271672|4.144539|2.329657|4.893136|2.853141|2.494376|2.234994|1.991235|1.944123|2.105958|2.396529|1.724489|3.933962|3.641470|3.601886|0.301869|0.500000|
|17.544569|8.821214|5.439300|0.141374|4.064849|6.388926|4.142999|7.167577|3.338390|0.092368|2.711115|16.287874|2.556507|0.068343|4.314166|3.646377|7.885836|3.233419|2.995570|2.630273|2.479427|2.615358|2.987085|4.186286|2.309168|3.855712|2.184912|4.231528|2.381619|2.318750|2.074990|1.892750|1.891521|2.069255|2.310346|1.702286|3.937439|3.624723|3.524909|0.301822|0.301567|0.500000|
|8.833536|17.486641|8.861117|0.174307|6.819698|9.558687|4.943199|7.578532|3.920859|0.115059|3.181468|18.138679|2.669512|0.069295|4.543595|3.539377|7.661093|2.909255|2.659122|2.284566|2.137715|2.266425|2.637617|3.638186|2.048115|3.331067|1.833013|3.688546|2.112720|2.374599|2.065496|1.872523|1.894528|2.124201|2.414513|1.693024|3.845133|3.676739|3.478474|0.210006|0.172800|0.212640|0.500000|
|8.862025|17.520791|8.928115|0.210709|7.129065|7.647234|4.355605|7.403302|3.335118|0.092249|2.853586|16.324575|2.403106|0.064344|3.971794|3.055901|6.231788|2.636822|2.523125|2.207038|2.037857|2.100678|2.373994|3.371569|1.860681|3.217175|1.795020|3.656274|2.135493|2.120654|1.888528|1.709421|1.700665|1.863597|2.099373|1.528816|3.464737|3.302948|3.188016|0.172844|0.210774|0.214584|0.304141|0.500000|
|4.468582|6.800003|8.770550|0.173391|17.519387|9.507382|4.757194|7.199160|3.886255|0.113516|3.520318|19.091048|2.576984|0.067077|4.183608|2.952507|5.836766|2.439996|2.305214|1.989617|1.835933|1.905485|2.179617|3.065458|1.717202|2.899198|1.574209|3.289414|1.933508|2.239341|1.947253|1.752912|1.760909|1.968437|2.252342|1.570841|3.487820|3.458123|3.256203|0.115950|0.110737|0.107780|0.201837|0.175660|0.500000|
|4.569999|6.867223|8.798615|0.211822|17.558770|7.661040|4.281767|7.170631|3.343666|0.091980|3.104612|17.102541|2.358714|0.063251|3.770121|2.693164|5.202738|2.307074|2.249898|1.966917|1.796569|1.828573|2.052153|2.937521|1.620751|2.860673|1.570999|3.314174|1.979569|2.041935|1.814302|1.631496|1.615149|1.769338|2.006567|1.447923|3.222384|3.161553|3.036992|0.110583|0.122018|0.110045|0.167915|0.214767|0.301708|0.500000|
|4.033546|5.477553|8.798139|0.213991|17.567567|9.701741|5.372772|8.566617|4.183029|0.113539|4.077430|20.966303|2.763915|0.073448|4.415714|2.987167|5.620981|2.491113|2.430446|2.084835|1.881775|1.912875|2.170847|3.041801|1.675940|2.971942|1.604187|3.498530|2.109277|2.322347|2.029562|1.797378|1.771415|1.956344|2.263169|1.566620|3.440661|3.427408|3.278031|0.105949|0.108340|0.094589|0.139920|0.143902|0.300963|0.300900|0.500000|
|5.513808|6.859947|9.031825|0.180727|6.903082|26.044712|9.485262|10.898327|7.548311|0.243929|5.420336|27.215768|3.828937|0.094528|7.003137|4.863873|10.232139|3.559810|3.179877|2.594570|2.370338|2.521370|3.050967|3.939228|2.211898|3.611664|1.916451|4.115297|2.382065|3.197898|2.628219|2.301869|2.322479|2.688740|3.245548|2.003065|4.434446|4.356295|4.065890|0.171569|0.130072|0.123334|0.203298|0.141757|0.200122|0.140567|0.172581|0.500000|
|2.989752|3.237065|4.119116|0.109649|3.928004|7.586588|6.439839|9.274367|8.745147|0.221507|17.623491|56.518585|5.345732|0.129297|7.830402|4.213079|7.024001|3.309479|3.148573|2.580475|2.300424|2.364337|2.773022|3.673620|2.028782|3.545011|1.818297|4.199877|2.505656|4.009327|3.218534|2.689535|2.622651|3.003673|3.791852|2.191839|4.605679|4.801562|4.513534|0.090413|0.080357|0.071811|0.088512|0.078719|0.106090|0.090204|0.123887|0.153973|0.500000|
|3.148584|3.255707|4.171052|0.120807|3.720358|7.349771|7.505346|12.901067|8.826597|0.174797|17.635961|56.287826|6.403246|0.173521|9.188310|4.716182|7.335912|3.824080|3.887021|3.092336|2.631383|2.614921|3.039439|3.959913|2.121876|4.010605|2.042099|5.097438|3.166337|4.282727|3.538336|2.839370|2.647187|2.919635|3.687343|2.191741|4.617218|4.675258|4.587713|0.095267|0.088431|0.074453|0.084853|0.079603|0.094689|0.088060|0.116174|0.133258|0.300065|0.500000|
|3.477334|3.018537|3.274369|0.098472|2.667511|5.131434|4.998796|10.682523|4.982612|0.112202|4.329310|29.421117|6.183394|0.210858|9.261861|7.164652|9.398038|8.955287|17.772730|8.849414|5.619816|4.940184|5.640982|6.517055|3.137963|7.486732|3.619612|12.492712|7.488461|4.881917|4.570747|3.567310|3.110478|3.198119|3.853182|2.551706|5.601040|5.077395|5.409449|0.110819|0.103625|0.084560|0.076835|0.074229|0.068495|0.067709|0.074387|0.094325|0.097080|0.128679|0.500000|
|3.163470|2.716152|2.656063|0.072158|2.236892|4.199619|3.471008|5.900243|3.858762|0.106652|3.101318|22.952218|4.426606|0.112174|6.821272|7.126783|11.958432|8.965219|5.640714|4.939591|5.619187|8.857353|17.789498|12.497341|7.445716|7.483593|3.641778|6.515445|3.139773|5.055809|4.541346|4.299359|4.465019|4.942322|5.304785|3.716326|9.142821|7.149949|7.129464|0.106372|0.083817|0.083846|0.075499|0.066112|0.061483|0.056819|0.059882|0.086994|0.076188|0.080075|0.124663|0.500000|
|2.091554|1.850492|1.787239|0.049140|1.581045|2.655384|2.098271|3.684000|2.234764|0.061977|1.981687|14.976542|2.570490|0.069429|3.560335|3.052888|5.279469|3.630183|3.186448|3.414072|4.431073|5.893773|4.912371|17.010498|17.649554|7.651350|3.971159|5.122338|2.408723|2.958333|3.085742|3.382052|3.559442|3.362435|3.070477|3.634131|10.330696|6.880888|7.513963|0.064831|0.056749|0.057991|0.051546|0.047269|0.043647|0.041406|0.042574|0.054769|0.050643|0.052723|0.075157|0.145725|0.500000|
|2.555222|2.211626|2.103519|0.057300|1.825886|3.157246|2.489275|4.313108|2.641378|0.073933|2.254955|16.645267|2.917189|0.077128|4.245788|3.863504|6.933860|4.567365|3.706945|3.748383|4.703868|6.970580|6.745849|16.416190|17.564854|7.292545|3.822351|5.389325|2.562853|3.297152|3.240981|3.365149|3.580432|3.650837|3.490682|3.406580|9.217265|6.613997|6.749838|0.081311|0.068188|0.071057|0.061951|0.055630|0.050529|0.047478|0.048645|0.065516|0.057328|0.059417|0.086207|0.229300|0.300157|0.500000|
|2.271961|2.024452|1.986026|0.054256|1.746243|3.034103|2.436543|4.209523|2.693913|0.075143|2.357205|18.289533|3.248293|0.085368|4.445223|3.854697|6.479245|4.618011|3.775534|3.834377|4.839536|7.110083|6.729002|16.443127|17.575140|7.539797|3.620122|5.500411|2.605357|3.974582|4.098134|4.603500|5.101893|4.861493|4.275214|4.919230|14.454524|8.825309|9.362516|0.071937|0.061083|0.061761|0.056633|0.050926|0.048331|0.045121|0.047250|0.063080|0.059572|0.061626|0.087463|0.217799|0.300026|0.298522|0.500000|
|2.359005|2.013482|1.978738|0.057759|1.711860|2.817606|2.310278|4.455384|2.268700|0.058550|2.061639|14.764316|2.574777|0.076884|3.601656|3.013599|4.957181|3.858146|4.471871|6.250725|7.211702|5.209126|4.052219|8.477136|3.570087|16.441394|17.576134|11.925439|4.804268|2.585038|2.741574|2.601054|2.361761|2.255172|2.343760|2.175107|5.123973|4.273705|4.839595|0.070463|0.069677|0.063963|0.052788|0.052499|0.045251|0.045713|0.046459|0.054684|0.051472|0.058612|0.107625|0.094745|0.093067|0.094186|0.087894|0.500000|
|2.304231|1.965508|1.901129|0.054372|1.650554|2.730707|2.205150|4.122309|2.206461|0.058211|1.976618|14.317119|2.495718|0.072155|3.512043|3.011418|5.063614|3.857333|4.021349|5.170860|7.208302|6.312643|4.510927|12.157253|4.790923|16.440258|17.581163|8.391646|3.574234|2.603365|2.750659|2.709294|2.534119|2.412834|2.440898|2.384222|5.819740|4.643933|5.250077|0.069704|0.066159|0.063542|0.052474|0.050977|0.044230|0.043913|0.044487|0.053968|0.049725|0.055006|0.093965|0.108713|0.127880|0.124205|0.109600|0.298527|0.500000|
|1.983060|1.733043|1.706904|0.049187|1.504437|2.443339|1.980283|3.735352|1.992021|0.052194|1.837769|13.496799|2.310783|0.068216|3.143547|2.578320|4.257987|3.220572|3.532590|4.672502|5.912189|4.684794|3.542733|8.676110|3.673159|16.899605|17.631143|8.630676|3.673214|2.406145|2.624613|2.602660|2.371728|2.202748|2.215690|2.254946|5.380920|4.394904|5.132358|0.059102|0.057413|0.054174|0.046131|0.045354|0.040186|0.040174|0.040996|0.048103|0.046341|0.051691|0.085625|0.085921|0.101163|0.092606|0.090064|0.299657|0.299671|0.500000|
|2.956950|2.573967|2.725830|0.084589|2.297029|3.911030|3.464973|7.530533|3.225058|0.077052|3.021061|20.430893|3.609970|0.118273|5.096501|3.904235|6.014864|4.616425|6.779158|7.058188|4.775403|3.803665|3.761359|5.460764|2.585143|7.381886|3.880293|16.423488|17.569736|3.141178|3.170186|2.691673|2.367044|2.351191|2.647264|2.053642|4.559992|4.131330|4.502878|0.087662|0.092490|0.074346|0.064559|0.066344|0.058333|0.060603|0.064037|0.071758|0.072392|0.092513|0.226307|0.087349|0.064670|0.070581|0.069727|0.126634|0.095621|0.093697|0.500000|
|2.324276|2.079042|2.188667|0.066516|1.911628|3.131551|2.690647|5.546538|2.612660|0.064023|2.540338|18.048660|3.083936|0.101217|4.090883|3.063802|4.768848|3.630807|4.920195|5.891960|4.423692|3.410481|3.185728|5.117984|2.407415|7.626971|3.972947|17.014256|17.648997|2.822071|3.005552|2.624325|2.266117|2.180887|2.383817|2.002362|4.420451|4.011054|4.506351|0.068209|0.070808|0.059853|0.053197|0.054354|0.049217|0.050821|0.053690|0.058799|0.062048|0.076846|0.146294|0.075165|0.061600|0.064134|0.065136|0.128353|0.093189|0.101113|0.299755|0.500000|
|2.530157|2.285521|2.472829|0.075002|2.138394|3.669345|3.296423|6.881692|3.300541|0.078306|3.252724|23.534133|4.235519|0.150944|5.390722|3.859254|5.691498|4.580750|6.748547|7.027112|4.758669|3.777441|3.725791|5.427983|2.582810|7.415543|3.583748|16.430799|17.558205|3.680102|3.906208|3.192838|2.681757|2.601110|2.942878|2.283054|4.940953|4.548781|5.076240|0.075927|0.076133|0.063728|0.058588|0.058607|0.054982|0.055752|0.060728|0.068518|0.076710|0.099980|0.224477|0.086483|0.064650|0.068706|0.071712|0.108869|0.087174|0.089181|0.299083|0.300128|0.500000|
|2.205824|2.056473|2.212098|0.062762|1.963835|3.500957|3.087972|5.588515|3.687898|0.092352|3.691633|34.537366|7.045411|0.229076|6.642656|4.428855|6.201313|5.112730|5.364716|4.964888|4.508443|4.342451|4.564821|6.401725|3.247587|6.786640|3.005463|7.677267|4.018759|8.926397|17.725720|8.940304|5.664553|4.962328|5.650065|4.107632|8.041075|7.678278|9.017592|0.068597|0.061862|0.056356|0.055466|0.051682|0.052718|0.049939|0.055852|0.069694|0.086648|0.100089|0.139332|0.111096|0.079450|0.082301|0.099974|0.080490|0.077802|0.076412|0.098803|0.096340|0.131197|0.500000|
|1.854891|1.733097|1.809626|0.050486|1.636069|2.801697|2.340224|4.131536|2.721726|0.072596|2.661629|23.681984|4.099907|0.114731|4.544571|3.285944|4.998618|3.757088|3.624114|3.673289|3.892228|4.040085|3.944579|6.746882|3.617165|6.393922|2.851335|5.777401|2.887784|5.641773|8.918371|17.756473|8.926222|5.643123|4.957042|6.998067|12.247585|11.235072|17.730332|0.057171|0.051269|0.048664|0.047611|0.044031|0.044691|0.042063|0.045981|0.057146|0.066194|0.070603|0.090554|0.103104|0.091807|0.086958|0.117775|0.072778|0.075552|0.075027|0.072376|0.073111|0.086766|0.216187|0.500000|
|2.123283|2.028661|2.085716|0.055533|1.897687|3.343594|2.665706|4.340932|3.278624|0.097608|2.996925|25.783508|4.085737|0.096476|5.160061|3.808715|6.335120|3.659065|3.033528|2.753892|2.883815|3.402580|3.955665|5.819532|3.694150|4.492300|2.199890|4.177971|2.172724|5.639253|4.962549|5.647816|8.895845|17.730244|8.950614|7.100478|14.196610|16.445722|10.841258|0.066893|0.055908|0.056047|0.058155|0.050514|0.053729|0.047854|0.052510|0.072394|0.077738|0.073410|0.077451|0.124825|0.090790|0.098968|0.127931|0.057549|0.062297|0.056533|0.058686|0.054430|0.063522|0.107700|0.124109|0.500000|
|2.698260|2.607367|2.781042|0.073250|2.471214|4.777205|3.974960|6.130744|5.613638|0.174935|4.790111|42.337634|6.960831|0.140525|9.163094|6.014811|9.521971|4.851095|3.844308|3.182113|3.101873|3.565917|4.560492|5.578186|3.293033|4.613841|2.264349|4.743788|2.546316|8.893765|5.655843|4.955504|5.653354|8.964539|17.736385|4.126971|8.514800|8.864630|7.533160|0.087425|0.070416|0.068688|0.074471|0.063078|0.069673|0.060520|0.068908|0.104905|0.119183|0.108582|0.101684|0.139047|0.078599|0.091947|0.105626|0.061035|0.063414|0.057032|0.070276|0.062169|0.075928|0.124157|0.107619|0.216341|0.500000|
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