Version2.0
2020-01-17T21:45:42Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
07-Nov-2019
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE COc1ccc(cc1)[C@H](CNC(=O)CN2C[C@@H](Oc3c2cccc3)C(=O)N)C4=c5ccccc5=[NH+]C4 C63110603
RHF
6-31G(d)
(6D,7F)
COc1ccc(cc1)[C@H](CNC(=O)CN2C[C@@H](Oc3c2cccc3)C(=O)N)C4=c5ccccc5=[NH+]C4
C01[X(C28H29N4O4)]
189
C1
598
COc1ccc(cc1)[C@@H](C1=c2ccccc2=[NH+]C1)CNC(=O)CN1C[C@@H](Oc2c1cccc2)C(=O)N
COc1ccc(cc1)[C@@H](C1=c2ccccc2=[NH+]C1)CNC(=O)CN1C[C@@H](Oc2c1cccc2)C(=O)N
COc1ccc(cc1)[C@H](CNC(=O)CN2C[C@@H](Oc3ccccc23)C(N)=O)C4=C5C=CC=CC5=[NH+]C4
InChIKey=OMWXDVQXYVKLJI-HFZDXXHNSA-O
InChI=1S/C28H28N4O4/c1-35-19-12-10-18(11-13-19)21(22-15-30-23-7-3-2-6-20(22)23)14-31-27(33)17-32-16-26(28(29)34)36-25-9-5-4-8-24(25)32/h2-13,21,26H,14-17H2,1H3,(H2,29,34)(H,31,33)/p+1/t21-,26+/m0/s1
InChI=1/C28H28N4O4/c1-35-19-12-10-18(11-13-19)21(22-15-30-23-7-3-2-6-20(22)23)14-31-27(33)17-32-16-26(28(29)34)36-25-9-5-4-8-24(25)32/h2-13,21,26H,14-17H2,1H3,(H2,29,34)(H,31,33)/p+1/t21-,26+/m0/s1/fC28H29N4O4/h30-31H,29H2/q+1
COc1ccc(cc1)[C@H](CNC(=O)CN2C[C@@H](Oc3c2cccc3)C(=O)N)C4=c5ccccc5=[NH+]C4
C01[X(C28H29N4O4)]
189
C01
598
COc1ccc(cc1)[C@@H](C1=c2ccccc2=[NH+]C1)CNC(=O)CN1C[C@@H](Oc2c1cccc2)C(=O)N
COc1ccc(cc1)[C@@H](C1=C2C=CC=C[C@H]2NC1)CNC(=O)CN1C[C@@H](Oc2c1cccc2)C(=O)N
COc1ccc(cc1)[C@H](CNC(=O)CN2C[C@@H](Oc3ccccc23)C(N)=O)C4=C5C=CC=C[C@H]5NC4
InChIKey=MSNNSKRYYBXHBZ-POGFHVCPSA-N
InChI=1S/C28H30N4O4/c1-35-19-12-10-18(11-13-19)21(22-15-30-23-7-3-2-6-20(22)23)14-31-27(33)17-32-16-26(28(29)34)36-25-9-5-4-8-24(25)32/h2-13,21,23,26,30H,14-17H2,1H3,(H2,29,34)(H,31,33)/t21-,23+,26+/m0/s1
InChI=1/C28H30N4O4/c1-35-19-12-10-18(11-13-19)21(22-15-30-23-7-3-2-6-20(22)23)14-31-27(33)17-32-16-26(28(29)34)36-25-9-5-4-8-24(25)32/h2-13,21,23,26,30H,14-17H2,1H3,(H2,29,34)(H,31,33)/t21-,23+,26+/m0/s1/f/h31H,29H2
3811.9614609655
-1594.2633429
1-A
21819.6228
128
470
598
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|A|
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7.13994
-7.3438 5.6266 2.0558
9.4772
|XX|YY|ZZ|XY|XZ|YZ|
-150.1673 -176.0458 -170.5948 28.1221 3.7798 4.8442
|XX|YY|ZZ|XY|XZ|YZ|
15.4353 -10.4432 -4.9922 28.1221 3.7798 4.8442
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-147.9208 172.4358 50.1731 -109.7690 -105.6724 170.6213 25.3640 -16.4606 14.2206 37.0526
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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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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8.2055 17.3706 22.0086 27.9007 34.5519 38.4465 40.8384 47.2346 60.4441 73.2976 87.4746 94.8313 105.5233 128.8137 153.1825 156.1563 164.5967 176.2394 179.3951 206.2397 213.4450 229.0613 265.9243 283.7025 286.3625 294.4332 311.1818 324.5561 334.5405 360.8055 373.4219 379.3909 395.9076 413.8040 445.2947 457.4140 464.2824 470.6129 501.0446 514.6414 519.6266 521.8673 532.7493 551.7587 564.2557 574.1099 579.5294 580.1579 591.2545 617.0938 622.8140 631.4710 647.1826 650.8751 659.1895 666.4420 697.3998 703.9637 722.3554 776.6820 784.8130 794.0696 799.6890 810.3863 825.7903 833.4775 843.3944 846.6451 862.0234 917.9040 924.2545 931.3327 945.1294 947.8313 953.7998 954.0862 966.8496 1009.4498 1037.2384 1042.0946 1049.2466 1057.9059 1059.4102 1075.5299 1081.9781 1085.4359 1091.9800 1096.9091 1106.4552 1114.7328 1135.3412 1138.6926 1153.1232 1153.4508 1164.9675 1172.1015 1179.6704 1197.3026 1208.3714 1217.0945 1220.6503 1237.0194 1244.4324 1259.7388 1261.8900 1276.6990 1292.6345 1304.5843 1306.2962 1308.1776 1317.9231 1330.1537 1331.9300 1338.4549 1340.5276 1343.4139 1366.3598 1395.1962 1403.8208 1409.1345 1415.7218 1419.3898 1428.4993 1451.1580 1464.5252 1475.3497 1489.8358 1496.6822 1501.6243 1521.0854 1538.4608 1546.6890 1550.7486 1555.4935 1573.3170 1577.7378 1580.6017 1588.2112 1597.6720 1625.5994 1630.9167 1632.2443 1634.1457 1645.3776 1651.2243 1655.9491 1658.9520 1684.7257 1698.0364 1701.9518 1737.1786 1769.2724 1770.4388 1782.3217 1788.9347 1810.2452 1814.5956 1849.2348 1948.2022 1966.6305 3218.2603 3223.4072 3227.8705 3238.1264 3258.4755 3259.1617 3268.3914 3270.1649 3286.2125 3322.3662 3324.0020 3326.7857 3349.5704 3356.4567 3362.0017 3368.4306 3380.4835 3388.3860 3391.6365 3398.4995 3399.3330 3403.5268 3409.9763 3413.1451 3416.6477 3844.5140 3865.5714 3879.1298 3980.7647
6.0650 6.1609 5.8392 3.7764 6.2038 5.1354 5.5196 5.8765 5.2082 5.1051 4.5020 5.8415 5.1579 5.1322 4.5208 4.1685 4.3224 4.6089 4.1331 3.7292 4.7314 3.6934 1.1941 3.3718 4.5091 3.8587 3.5948 3.0807 1.2783 3.9246 4.0284 4.9038 3.8826 4.1267 3.6447 3.5031 3.0278 2.8757 2.6024 2.2810 2.5312 2.0466 1.8489 2.1327 4.2611 3.8538 2.7597 3.0919 4.1103 3.6209 3.7810 3.0487 3.9808 3.9272 2.1108 1.9621 5.2461 3.8763 3.7946 3.9653 3.9281 4.6925 4.3597 3.7495 4.0267 3.7293 1.4000 1.6356 2.5006 5.0072 4.2867 1.2985 2.1476 1.5386 1.4385 3.1490 3.2400 3.6215 3.4762 2.6740 1.3826 2.5349 2.4430 1.4841 2.7799 2.7030 1.2969 1.3448 2.7750 1.3032 3.1147 3.1155 2.1168 1.6884 3.6313 2.8572 3.3217 2.6016 1.9398 1.9376 2.3569 1.8568 2.4479 3.2053 2.0171 1.5247 1.2651 1.4683 1.7786 1.2648 1.8251 1.5415 1.2506 1.5765 1.8072 1.8859 1.8214 1.6786 1.7232 1.6036 1.7686 1.5552 1.3533 3.0475 1.7072 1.3190 1.3483 1.5003 1.7990 1.7548 2.4419 1.4209 1.5074 2.0824 2.4703 2.0354 1.4586 2.4776 1.7032 1.3003 1.2034 1.1946 1.8309 2.0864 1.0474 1.0567 1.1411 2.6668 2.3458 1.9368 5.6433 4.8155 5.0353 2.4325 1.9926 5.4656 5.2405 5.9510 9.0586 9.7028 1.0343 1.0692 1.0680 1.0795 1.0856 1.0617 1.1020 1.0627 1.1083 1.0987 1.1062 1.1045 1.1025 1.0910 1.0872 1.0905 1.0915 1.0903 1.0931 1.0977 1.0898 1.0950 1.0978 1.0934 1.0997 1.0466 1.0792 1.0816 1.1063
0.0002 0.0011 0.0017 0.0017 0.0044 0.0045 0.0054 0.0077 0.0112 0.0162 0.0203 0.0310 0.0338 0.0502 0.0625 0.0599 0.0690 0.0843 0.0784 0.0935 0.1270 0.1142 0.0497 0.1599 0.2179 0.1971 0.2051 0.1912 0.0843 0.3010 0.3310 0.4159 0.3586 0.4163 0.4258 0.4318 0.3845 0.3753 0.3849 0.3560 0.4027 0.3284 0.3092 0.3825 0.7993 0.7484 0.5461 0.6132 0.8466 0.8124 0.8641 0.7163 0.9824 0.9802 0.5404 0.5134 1.5033 1.1318 1.1666 1.4093 1.4255 1.7433 1.6427 1.4508 1.6179 1.5264 0.5867 0.6908 1.0948 2.4856 2.1575 0.6636 1.1303 0.8144 0.7711 1.6889 1.7845 2.1742 2.2035 1.7109 0.8968 1.6715 1.6155 1.0115 1.9174 1.8763 0.9111 0.9534 2.0016 0.9541 2.3654 2.3800 1.6584 1.3235 2.9036 2.3127 2.7235 2.1973 1.6689 1.6911 2.0691 1.6741 2.2335 2.9969 1.8924 1.4642 1.2455 1.4723 1.7881 1.2753 1.8678 1.6069 1.3072 1.6640 1.9134 2.0053 2.0035 1.9251 2.0008 1.8761 2.0886 1.8461 1.6271 3.7811 2.1573 1.6915 1.7632 1.9801 2.3900 2.3921 3.4053 2.0027 2.1358 2.9685 3.6027 2.9851 2.1470 3.6821 2.5614 2.0244 1.8859 1.8751 2.8807 3.3279 1.6825 1.7073 1.8504 4.4597 3.9851 3.3054 10.0340 8.8814 9.2990 4.5528 3.7572 10.5528 10.1667 11.9902 20.2572 22.1103 6.3118 6.5456 6.5564 6.6691 6.7910 6.6446 6.9358 6.6954 7.0515 7.1455 7.2011 7.2023 7.2878 7.2416 7.2405 7.2898 7.3492 7.3755 7.4082 7.4698 7.4196 7.4735 7.5209 7.5047 7.5633 9.1142 9.5008 9.5897 10.3290
0.6263 1.4069 0.0620 1.3227 1.0254 1.5900 5.1968 2.6067 0.4578 1.2585 2.3007 12.3772 2.2728 0.1917 3.0469 1.7447 2.4680 0.2264 2.9341 0.2656 13.6292 13.3870 0.1285 3.3403 4.1522 15.3043 10.2256 7.0619 274.3484 10.9904 17.3382 9.6099 2.2407 15.2336 37.6495 1.6341 0.4426 20.4724 17.7191 10.2972 20.8463 66.5905 28.2218 37.1195 0.9197 8.8240 2.9789 9.8677 5.7044 25.6192 4.4730 15.6714 5.2040 3.8836 19.1539 6.0549 2.3072 4.0462 1.3319 6.2253 30.5250 18.7123 1.8823 12.6116 3.1421 5.8043 180.3196 19.6707 25.5132 14.7105 14.2088 4.0128 19.7083 7.6411 1.1049 36.0685 11.0172 1.5021 2.8975 29.0867 4.1905 9.2036 4.2092 0.0799 5.6646 12.0424 0.3813 0.4265 0.4004 0.2691 3.3806 3.0096 11.4306 10.6458 45.3604 7.8404 34.6281 2.1083 29.7104 8.7909 18.1676 11.8298 17.0431 38.3137 19.8224 77.0755 3.4372 44.6957 42.5384 50.6695 1.1755 23.1661 2.2673 105.8214 61.2620 97.7140 153.3773 59.4642 122.6079 26.3931 39.1609 124.0926 80.1044 453.5533 63.3558 7.6070 51.3564 8.7061 29.5875 118.1389 59.5272 34.7807 28.8251 3.7633 82.1124 29.8707 8.1878 0.3927 16.5710 9.1574 39.8206 51.5353 15.5801 174.3062 6.8130 36.5371 8.8474 198.7135 325.6384 174.2055 2.0557 82.6732 35.8664 101.4705 108.0467 7.6886 135.6144 405.7653 192.1822 418.9564 44.4306 18.7895 21.3122 29.1630 5.5890 7.1308 9.0240 27.6353 44.4932 10.7385 6.9009 4.9561 29.8040 13.7458 3.8248 14.7552 12.6364 1.9820 38.8806 8.4499 0.4867 2.7741 1.1511 7.2966 1.8777 74.5044 57.3122 171.0576 99.0801
0.4307 2.4922 4.6667 5.5377 4.6541 0.4626 1.3504 0.9157 3.7524 5.2378 1.4897 0.4216 1.9079 0.9065 1.8281 5.7656 1.2408 1.6362 1.8081 1.6630 2.2141 1.0281 1.0520 0.7490 4.1306 0.9379 1.4667 1.6140 0.6236 1.3952 3.6337 1.3567 1.9658 1.5492 0.5270 3.5129 0.1942 1.2634 3.2147 0.4355 0.7961 2.3653 2.9736 4.2629 5.2285 3.0595 2.7053 1.1790 1.7851 0.6209 0.3395 1.3570 2.6910 12.5591 1.4882 1.7394 6.8721 4.2644 3.1065 7.6696 1.6937 7.0327 0.2983 2.9490 9.7547 3.4728 1.1818 1.2923 7.6076 7.4586 50.6668 2.7681 11.0878 1.8517 4.7359 1.3296 4.9321 3.7055 2.2649 1.5672 1.0036 16.7415 9.5404 4.7262 3.1252 1.8567 0.4442 0.4288 0.5515 3.6208 15.0684 2.5619 4.3336 3.4902 4.2536 3.9237 18.4947 2.0831 2.9023 2.8636 8.6232 2.7567 8.0798 4.0205 3.4531 11.6695 4.3983 41.2520 9.0355 3.4934 7.1237 1.6081 10.7231 6.7190 5.2912 7.8556 5.1697 3.7590 8.3007 5.7450 63.1793 3.5037 40.1718 39.9014 5.0389 3.4606 27.4935 4.1858 2.9353 10.9478 74.6410 7.5546 3.9201 6.2531 2.3950 0.6081 91.0146 3.1345 26.6493 9.3540 7.4293 33.5055 3.2318 129.9227 26.2248 13.5034 5.4890 7.0623 2.7963 6.6741 61.4218 12.3050 4.0462 3.4191 8.2615 35.2701 168.0820 76.7702 2.0042 4.0683 103.7427 33.9334 149.4111 15.1194 24.5454 116.1931 36.3845 102.5484 43.9963 57.3595 54.5128 50.6975 154.3263 37.4096 40.3149 43.7157 76.1809 50.2270 16.3134 222.6848 79.8567 117.7503 86.2103 99.3559 191.7735 118.0444 53.8517 81.0117 39.5925
0.7446 0.7429 0.7190 0.7486 0.7495 0.7485 0.7500 0.7129 0.7325 0.7496 0.7500 0.7356 0.7499 0.7211 0.5656 0.6911 0.7492 0.2785 0.6251 0.7470 0.1184 0.6399 0.7435 0.6072 0.5787 0.7283 0.5458 0.1373 0.5097 0.7302 0.5682 0.7111 0.3965 0.5544 0.7420 0.4041 0.6929 0.6449 0.4215 0.0900 0.6547 0.5909 0.2814 0.3594 0.3945 0.2162 0.5912 0.6747 0.5938 0.4939 0.6618 0.7171 0.2114 0.5105 0.7393 0.7455 0.5500 0.4677 0.5461 0.2077 0.2361 0.0867 0.3120 0.2063 0.0633 0.7459 0.7453 0.6245 0.4759 0.3230 0.1945 0.3419 0.2525 0.7041 0.6089 0.7491 0.1938 0.0866 0.3267 0.2084 0.7438 0.3885 0.6622 0.5156 0.3418 0.7490 0.2365 0.3804 0.6545 0.6836 0.0923 0.5897 0.6586 0.7493 0.6123 0.2533 0.7344 0.7477 0.6630 0.3091 0.5683 0.7375 0.6443 0.2263 0.6879 0.0577 0.7499 0.1064 0.1190 0.7436 0.5453 0.6647 0.6613 0.5769 0.4142 0.7473 0.7103 0.5207 0.2410 0.2631 0.1866 0.6155 0.3326 0.3028 0.3525 0.5283 0.3972 0.4140 0.6802 0.4036 0.1366 0.7316 0.6656 0.1888 0.7278 0.5009 0.2427 0.1777 0.5974 0.6891 0.7179 0.1267 0.6792 0.2012 0.7483 0.6691 0.7470 0.2216 0.3411 0.3409 0.6208 0.3398 0.6672 0.6354 0.5968 0.6819 0.4418 0.3458 0.4822 0.5396 0.0240 0.5426 0.0724 0.7006 0.1499 0.2044 0.6625 0.1588 0.7356 0.4072 0.5038 0.7497 0.4780 0.4410 0.7039 0.4424 0.7324 0.6636 0.7170 0.1282 0.6698 0.2558 0.3316 0.2378 0.1100 0.1962 0.2155 0.3396 0.6894
0.8536 0.8525 0.8365 0.8562 0.8568 0.8561 0.8571 0.8324 0.8456 0.8569 0.8571 0.8477 0.8571 0.8380 0.7225 0.8173 0.8566 0.4357 0.7693 0.8552 0.2117 0.7804 0.8529 0.7556 0.7331 0.8428 0.7061 0.2415 0.6752 0.8441 0.7247 0.8311 0.5679 0.7133 0.8519 0.5756 0.8186 0.7841 0.5930 0.1651 0.7913 0.7429 0.4392 0.5287 0.5658 0.3555 0.7431 0.8057 0.7451 0.6613 0.7965 0.8353 0.3491 0.6760 0.8501 0.8542 0.7097 0.6373 0.7064 0.3439 0.3820 0.1596 0.4756 0.3420 0.1190 0.8545 0.8541 0.7689 0.6449 0.4883 0.3256 0.5095 0.4031 0.8264 0.7569 0.8566 0.3246 0.1594 0.4925 0.3449 0.8531 0.5596 0.7968 0.6804 0.5095 0.8565 0.3825 0.5512 0.7911 0.8121 0.1690 0.7419 0.7942 0.8567 0.7595 0.4043 0.8469 0.8557 0.7974 0.4723 0.7247 0.8489 0.7837 0.3691 0.8151 0.1091 0.8571 0.1924 0.2126 0.8529 0.7057 0.7986 0.7961 0.7317 0.5858 0.8554 0.8306 0.6848 0.3884 0.4166 0.3145 0.7620 0.4991 0.4649 0.5212 0.6913 0.5686 0.5856 0.8097 0.5751 0.2404 0.8450 0.7992 0.3177 0.8424 0.6674 0.3906 0.3017 0.7479 0.8159 0.8358 0.2249 0.8089 0.3350 0.8560 0.8017 0.8552 0.3628 0.5086 0.5085 0.7661 0.5072 0.8004 0.7771 0.7475 0.8109 0.6129 0.5139 0.6506 0.7009 0.0469 0.7035 0.1351 0.8239 0.2607 0.3394 0.7970 0.2741 0.8476 0.5787 0.6701 0.8570 0.6468 0.6121 0.8263 0.6134 0.8455 0.7978 0.8352 0.2272 0.8023 0.4074 0.4980 0.3843 0.1982 0.3281 0.3546 0.5070 0.8162
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 8 6 6 6 6 6 6 6 1 6 7 6 8 6 7 6 6 1 8 6 6 6 6 6 6 6 8 7 6 6 6 6 6 6 6 7 1 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 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 12.00000 1.00783 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 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
9152.4061 32796.6519 37723.9885
0.99996 0.00871 -0.00086 -0.00871 0.99995 -0.00553 0.00081 0.00553 0.99998
1
0.00946 0.00264 0.00230
0.19719 0.05503 0.04784
11.81 24.99 31.67 40.14 49.71 55.32 58.76 67.96 86.97 105.46 125.86 136.44 151.82 185.33 220.40 224.67 236.82 253.57 258.11 296.73 307.10 329.57 382.61 408.18 412.01 423.62 447.72 466.96 481.33 519.12 537.27 545.86 569.62 595.37 640.68 658.12 668.00 677.11 720.89 740.45 747.63 750.85 766.51 793.86 811.84 826.02 833.81 834.72 850.68 887.86 896.09 908.55 931.15 936.46 948.43 958.86 1003.40 1012.85 1039.31 1117.47 1129.17 1142.49 1150.57 1165.97 1188.13 1199.19 1213.46 1218.13 1240.26 1320.66 1329.80 1339.98 1359.83 1363.72 1372.31 1372.72 1391.08 1452.37 1492.35 1499.34 1509.63 1522.09 1524.25 1547.45 1556.73 1561.70 1571.12 1578.21 1591.94 1603.85 1633.50 1638.32 1659.09 1659.56 1676.13 1686.39 1697.28 1722.65 1738.58 1751.13 1756.24 1779.80 1790.46 1812.48 1815.58 1836.89 1859.81 1877.01 1879.47 1882.18 1896.20 1913.79 1916.35 1925.74 1928.72 1932.87 1965.89 2007.38 2019.79 2027.43 2036.91 2042.19 2055.29 2087.89 2107.13 2122.70 2143.54 2153.39 2160.50 2188.50 2213.50 2225.34 2231.18 2238.01 2263.65 2270.01 2274.13 2285.08 2298.69 2338.88 2346.53 2348.44 2351.17 2367.33 2375.74 2382.54 2386.86 2423.94 2443.10 2448.73 2499.41 2545.59 2547.27 2564.36 2573.88 2604.54 2610.80 2660.64 2803.03 2829.54 4630.36 4637.76 4644.19 4658.94 4688.22 4689.21 4702.49 4705.04 4728.13 4780.14 4782.50 4786.50 4819.28 4829.19 4837.17 4846.42 4863.76 4875.13 4879.81 4889.68 4890.88 4896.92 4906.20 4910.75 4915.79 5531.40 5561.70 5581.20 5727.43
0.575175
0.605244
0.606189
0.509134
-1593.688168
-1593.658098
-1593.657154
-1593.754209
3.255241D-04
MUNgauss
RevisionA2.0
retrievium
17-Jan-2020
DUDE COc1ccc(cc1)[C@H](CNC(=O)CN2C[C@@H](Oc3c2cccc3)C(=O)N)C4=c5ccccc5=[NH+]C4 C63110603
RHF
6-31G(d)
(6D,10F)
C1
485.218881
|X|Y|Z|
128.473525 63.037526 36.611272
66.682091
30
|36.858105|
|13.552137|73.516695|
|8.006906|25.345441|36.858105|
|5.253386|14.623691|13.647306|36.858105|
|3.986897|9.449436|7.931587|13.863755|36.858105|
|3.769836|8.181424|6.788489|7.880999|13.638077|36.858105|
|4.503226|9.259009|7.929741|6.907496|8.002580|13.753702|36.858105|
|6.701371|14.023062|13.735384|7.938989|6.893419|7.863390|13.709716|36.858105|
|2.901802|5.976837|4.394890|5.010006|7.549062|12.459064|7.429028|4.956224|36.858105|
|2.691553|5.604902|4.006341|4.820875|7.344565|8.976279|5.646743|4.215647|17.595363|0.500000|
|2.658173|5.228055|3.688462|3.878845|5.050299|7.428355|6.318151|4.362770|12.318574|0.249472|36.858105|
|2.213438|4.300952|2.906447|3.091201|3.874423|4.940080|4.278056|3.278413|7.578075|0.198937|13.142393|53.358707|
|2.010544|3.846861|2.548155|2.667511|3.235333|4.002407|3.629471|2.871208|5.655053|0.144570|7.768961|19.106898|36.858105|
|2.060894|3.919362|2.598236|2.682769|3.223565|4.040133|3.766754|2.968137|5.524751|0.132401|6.865703|11.589113|15.843960|73.516695|
|1.743929|3.306304|2.136504|2.233880|2.629722|3.079261|2.837135|2.353609|4.004399|0.109315|5.021241|10.628675|12.463974|14.090536|36.858105|
|1.597507|3.006825|1.917657|1.994083|2.305995|2.646871|2.474434|2.097432|3.311400|0.089708|3.855129|7.025530|7.637494|12.019974|13.360176|53.358707|
|1.555072|2.886166|1.826025|1.862856|2.114683|2.435776|2.353343|2.018104|2.933201|0.077397|3.432174|5.763368|5.916280|10.664385|7.753926|17.879334|36.858105|
|1.392434|2.575066|1.607774|1.641783|1.838100|2.066673|1.998689|1.751771|2.423920|0.064926|2.716734|4.383690|4.119720|7.481528|5.136870|10.794152|12.554744|36.858105|
|1.328983|2.460229|1.530244|1.568481|1.751981|1.950998|1.877659|1.655343|2.279646|0.061989|2.554401|4.157638|3.777925|6.540251|4.939516|9.827757|8.909579|17.548055|0.500000|
|1.375178|2.556439|1.594750|1.640991|1.840407|2.049100|1.960188|1.722585|2.406531|0.064764|2.601698|4.140933|3.854692|7.225843|4.526766|9.286207|7.958524|13.554326|0.259243|73.516695|
|1.425272|2.678423|1.681362|1.754763|1.993678|2.210767|2.068611|1.803047|2.654244|0.072493|2.819254|4.594851|4.316095|7.920132|5.118679|10.755560|6.919204|8.092965|0.194317|24.862259|36.858105|
|1.539752|2.916718|1.852774|1.949969|2.256468|2.535235|2.331540|1.995026|3.159849|0.087093|3.431329|5.963523|5.943292|10.161064|7.758265|18.539911|7.864635|6.909733|0.175895|14.036850|13.593363|36.858105|
|1.573256|3.019005|1.924736|2.066947|2.424081|2.676214|2.387689|2.040795|3.395389|0.097090|3.515397|6.116193|5.591879|9.195245|6.548945|10.540655|5.119464|4.604872|0.123657|9.275635|7.983350|13.691893|36.858105|
|1.481929|2.846846|1.796076|1.938216|2.244230|2.411648|2.153781|1.875896|2.955034|0.085105|2.926195|4.761876|4.070989|7.057218|4.435278|6.966591|3.942710|3.850868|0.104173|8.222539|6.907482|7.865593|13.735681|36.858105|
|1.380401|2.626526|1.640343|1.747842|1.987196|2.129916|1.943906|1.715668|2.532498|0.071418|2.522505|3.979958|3.421073|6.169706|3.722236|6.163943|3.807814|4.020904|0.107564|9.354682|7.933337|6.780183|7.931710|13.801731|36.858105|
|1.357492|2.558274|1.595104|1.675520|1.891945|2.056955|1.913190|1.688107|2.430665|0.067157|2.490481|3.936214|3.497818|6.443307|3.908079|7.041366|4.618370|5.310635|0.137107|14.477647|13.821326|7.867379|6.913438|7.992047|13.747786|36.858105|
|1.335161|2.442013|1.511615|1.524026|1.681398|1.885313|1.860431|1.652645|2.152228|0.057083|2.403958|3.719137|3.352603|6.247163|3.868508|6.895704|7.612255|12.513884|0.250170|14.105342|5.204296|4.513361|3.397171|2.992712|3.169638|4.022218|36.858105|
|1.342098|2.439630|1.507137|1.507719|1.654799|1.862417|1.859519|1.657028|2.105771|0.055637|2.392472|3.668192|3.244659|5.959175|3.717098|6.166892|6.701377|8.099079|0.194572|9.671616|4.090015|3.832951|2.998150|2.623089|2.702470|3.266772|15.870094|73.516695|
|1.268602|2.315930|1.424456|1.435633|1.572693|1.745385|1.724126|1.547252|1.967592|0.052252|2.143261|3.244260|2.860859|5.424176|3.171289|5.473291|5.307988|7.824155|0.174618|12.930237|4.788658|3.902938|3.068248|2.831228|3.116842|4.014168|14.225637|15.064499|53.358707|
|2.638653|5.344607|3.773656|4.220974|5.773578|7.657014|5.689726|4.174967|12.635774|0.252145|7.494797|8.396189|5.653900|11.162730|3.992742|4.772621|3.111122|2.592454|0.066468|4.720413|2.974731|3.501469|3.800787|3.366912|2.893043|2.756855|2.287160|3.898664|2.884294|36.858105|
|2.312355|4.676294|3.170491|3.625082|4.733064|5.318403|4.137838|3.326254|7.399605|0.199055|5.256527|6.901136|4.956110|9.512859|3.813924|4.753699|3.018535|2.591802|0.066818|4.873266|3.176179|3.719584|4.297956|3.979304|3.332875|3.045686|2.253008|3.771549|2.878158|14.023727|36.858105|
|2.114575|4.300061|2.851813|3.348822|4.304943|4.425303|3.441594|2.882775|5.833436|0.186973|4.415630|6.190894|4.314736|7.600580|3.608233|4.488812|2.773057|2.438435|0.064349|4.604146|3.060865|3.607407|4.466582|4.313728|3.455702|3.013985|2.099611|3.508093|2.686729|7.420938|13.208549|36.858105|
|1.883957|3.782093|2.437217|2.808292|3.402424|3.414733|2.807977|2.439147|4.152831|0.127053|3.407559|4.872529|3.569384|6.383231|3.178227|4.157963|2.591882|2.358864|0.062523|4.571130|3.078752|3.491850|4.421724|4.731543|3.821503|3.180996|2.033256|3.357940|2.644404|5.130881|7.950997|14.199852|36.858105|
|1.802631|3.566585|2.271767|2.546208|2.988786|3.051867|2.613263|2.296870|3.590248|0.102982|3.038431|4.297870|3.297075|6.193761|2.954689|4.041657|2.593151|2.405813|0.062811|4.791129|3.216420|3.471357|4.217116|4.745058|4.132440|3.436858|2.093133|3.416098|2.772557|4.642985|6.875681|7.866290|13.172677|36.858105|
|1.900837|3.732577|2.392538|2.628493|3.075161|3.241976|2.831472|2.466413|3.795577|0.103069|3.215909|4.443803|3.496777|6.944764|3.029686|4.189153|2.761559|2.534322|0.064747|5.064277|3.331397|3.541240|4.048759|4.311599|3.935764|3.478535|2.229169|3.631080|2.966347|5.283592|7.651293|6.618327|7.719075|14.079189|36.858105|
|2.160601|4.274666|2.819510|3.098491|3.759123|4.161532|3.556343|2.975247|5.091960|0.131022|4.105512|5.465603|4.259129|8.808392|3.426384|4.559310|3.004719|2.644020|0.066963|5.122973|3.315841|3.678728|4.096264|3.982799|3.529466|3.260503|2.326403|3.839932|3.035073|8.413227|13.217951|7.658254|6.822076|8.074323|13.433698|36.858105|
|2.307059|4.494453|2.979202|3.147472|3.734303|4.335225|3.931162|3.256787|5.060449|0.120774|4.241114|5.380743|4.256495|9.424713|3.334741|4.446801|3.066674|2.664254|0.066435|5.077397|3.154659|3.436976|3.580733|3.377605|3.107523|3.018646|2.400901|3.998739|3.134899|8.268610|8.455471|5.300445|4.661328|5.263715|7.727474|14.527115|53.358707|
|2.185251|4.181392|2.710989|2.800906|3.200786|3.642648|3.454994|2.962642|4.060828|0.098713|3.589391|4.618498|3.721818|8.252251|3.032913|4.167969|2.968053|2.634161|0.065124|5.072992|3.083121|3.232605|3.275219|3.147777|3.007393|2.981541|2.420247|4.012711|3.215092|5.826921|5.927193|4.240575|3.955567|4.648615|6.825114|9.288680|26.029666|0.500000|
|2.660459|5.216005|3.604629|3.750311|4.619159|6.002319|5.469011|4.156271|7.180732|0.151009|5.799108|6.609702|4.954717|11.084981|3.606080|4.544388|3.139238|2.631075|0.066019|4.814012|2.941813|3.315379|3.401126|3.064655|2.764132|2.720601|2.381276|4.057623|3.038929|12.694770|8.207533|5.078044|4.101363|4.150487|5.193923|8.364310|17.897762|0.244136|36.858105|
|17.572635|16.424056|7.013442|4.744320|3.782834|3.710106|4.555615|6.693924|2.888592|0.073132|2.650760|3.004285|2.033536|3.761201|1.755488|2.205347|1.589183|1.423564|0.037534|2.505100|1.454807|1.563448|1.588327|1.497623|1.402651|1.385412|1.371390|2.448613|1.779527|2.696833|2.352771|2.115960|1.892250|1.834975|1.961059|2.238015|3.313072|0.064690|2.807792|0.500000|
|17.668625|16.988641|5.893125|4.424320|3.420009|3.173012|3.614523|4.896126|2.530254|0.066345|2.326593|2.695492|1.811975|3.290572|1.592986|1.999344|1.430548|1.292010|0.034371|2.273591|1.324280|1.422756|1.456073|1.381297|1.291836|1.268303|1.241878|2.217651|1.612697|2.331659|2.087677|1.937491|1.748877|1.677702|1.756462|1.965175|2.827330|0.055031|2.341956|0.300016|0.500000|
|17.575907|16.427768|7.045287|4.772435|3.803256|3.726765|4.569006|6.703131|2.898475|0.074579|2.738261|3.090433|2.047821|3.702181|1.780301|2.204683|1.581118|1.409797|0.037455|2.455392|1.426202|1.546097|1.571234|1.469103|1.366580|1.349687|1.354281|2.434901|1.742329|2.578034|2.240025|2.053045|1.821733|1.734811|1.824630|2.077996|3.019794|0.058288|2.583737|0.298432|0.299956|0.500000|
|4.871040|13.515313|8.947673|17.744631|8.911289|5.611744|4.972161|5.662051|4.087107|0.114177|3.259457|3.693920|2.374112|4.221954|2.033395|2.494539|1.710155|1.525055|0.040677|2.721609|1.638863|1.808394|1.928217|1.831651|1.657491|1.579687|1.417580|2.488321|1.826811|3.589578|3.248474|3.117699|2.684413|2.430257|2.465705|2.819930|3.822626|0.070279|3.204514|0.119558|0.121679|0.120308|0.500000|
|3.335932|7.646521|5.653832|9.012149|17.696508|8.876828|5.666792|4.961130|7.038882|0.223398|4.674680|5.212493|3.202507|5.578910|2.646902|3.164290|2.096816|1.835376|0.048869|3.292733|2.031964|2.310487|2.538978|2.374157|2.076620|1.946385|1.663166|2.890837|2.120986|5.671260|5.089165|5.008820|3.881756|3.268246|3.247073|3.886266|4.976051|0.086462|4.287529|0.088015|0.082432|0.088496|0.216175|0.500000|
|3.922203|7.489807|5.669886|4.970184|5.654286|8.879330|17.712901|9.012961|6.811862|0.140930|6.937212|6.259142|3.984041|7.512187|3.056178|3.616381|2.571621|2.150973|0.055696|3.707322|2.175707|2.453995|2.457939|2.187161|1.985979|1.983717|2.014316|3.606146|2.522001|5.496849|3.958825|3.242966|2.676609|2.530445|2.778511|3.500009|5.435152|0.098916|5.710312|0.113178|0.089232|0.113405|0.107858|0.123881|0.500000|
|7.406610|12.482402|8.870489|5.632854|4.966952|5.634661|8.955232|17.768315|4.061312|0.097092|3.822657|4.034353|2.656569|4.918268|2.210608|2.708205|1.946333|1.697044|0.044493|2.950457|1.716695|1.881011|1.898366|1.746926|1.614863|1.603957|1.620972|2.909342|2.069663|3.559846|2.898200|2.523651|2.178489|2.082535|2.247080|2.670222|4.032277|0.076703|3.699247|0.222689|0.145147|0.221740|0.124142|0.107735|0.219930|0.500000|
|2.708480|5.192171|3.633135|3.632083|4.481940|6.596667|6.607792|4.515658|8.726498|0.174518|17.641307|12.557951|7.395638|13.422507|4.780251|5.210911|3.589712|2.806200|0.072038|4.735283|2.817778|3.352673|3.298469|2.765080|2.445347|2.466840|2.531414|4.517845|3.066575|6.822651|4.751750|3.841382|3.082875|2.863976|3.125469|4.012099|6.021184|0.106252|6.336867|0.076510|0.065384|0.077820|0.084568|0.111677|0.234457|0.113932|0.500000|
|2.774727|5.452825|3.841762|3.997702|5.063831|7.089320|6.328942|4.530425|8.940242|0.215466|17.618230|12.585290|5.842455|9.024094|4.332610|4.570531|3.033460|2.453231|0.065111|4.135320|2.491271|2.981862|3.053384|2.587440|2.250974|2.220919|2.201406|3.945180|2.675226|5.535420|4.220353|3.776225|2.996652|2.659110|2.760234|3.386464|4.719258|0.083775|4.506811|0.075379|0.067312|0.081038|0.093279|0.128297|0.187037|0.110454|0.303328|0.500000|
|2.103746|4.082038|2.719384|2.906512|3.577749|4.332571|3.778035|3.005196|6.064274|0.175796|9.067853|26.042100|9.394264|10.897261|7.519280|6.604218|3.934159|3.067289|0.083102|5.089895|3.169691|4.098881|4.259373|3.340413|2.782368|2.734817|2.602205|4.600579|3.080149|4.864475|4.257802|4.101801|3.314312|2.882316|2.899142|3.423884|4.507570|0.080530|3.905547|0.057642|0.052698|0.060327|0.072001|0.099933|0.110298|0.075924|0.186442|0.234441|0.500000|
|1.721802|3.231714|2.075579|2.139288|2.479305|2.904904|2.749334|2.303062|3.635314|0.098301|4.732100|9.347075|9.029718|11.402879|17.544159|12.683042|7.407375|4.926344|0.135082|7.235681|4.277294|5.725476|4.838336|3.581179|3.134633|3.339308|3.905820|7.020224|4.255584|3.488317|3.245381|3.065047|2.716610|2.540936|2.613731|2.943788|3.993732|0.075227|3.227556|0.048055|0.043702|0.049277|0.054081|0.068437|0.083337|0.060812|0.128731|0.119322|0.196873|0.500000|
|1.700604|3.249975|2.094221|2.223673|2.628892|3.004924|2.706274|2.266330|3.910203|0.112324|4.699473|9.951590|8.845176|10.623190|17.573631|12.500383|5.690344|4.343981|0.122178|7.101840|4.688617|7.049551|7.024037|4.710097|3.772648|3.776173|3.331050|5.672457|3.825799|3.809700|3.762413|3.772651|3.333093|2.997442|2.965764|3.285724|4.206647|0.077525|3.301054|0.047166|0.043353|0.048155|0.056740|0.074967|0.079021|0.058654|0.117588|0.116540|0.222540|0.305402|0.500000|
|1.637978|3.031963|1.925762|1.950258|2.213608|2.582224|2.524069|2.150995|3.099813|0.079759|3.607503|5.815629|6.065204|12.528372|6.556726|12.273941|17.545621|8.886477|0.174274|12.681909|6.213412|6.695881|4.699046|3.741449|3.652729|4.393158|6.969532|11.004603|7.183588|3.376423|3.221173|2.854526|2.650567|2.700560|2.965066|3.290002|4.730670|0.094679|3.557646|0.046866|0.041676|0.046135|0.049416|0.060369|0.077609|0.057813|0.108586|0.086799|0.105819|0.170358|0.135430|0.500000|
|1.551222|2.861685|1.805634|1.827574|2.060664|2.378760|2.328813|2.005476|2.824120|0.074499|3.400992|5.672458|5.519831|9.436627|7.311274|12.484403|17.645922|8.953554|0.216818|10.217006|5.065991|5.749374|4.208975|3.325331|3.179650|3.707680|7.010333|13.085619|6.495104|2.890206|2.744038|2.536270|2.348051|2.316242|2.447352|2.680882|3.752853|0.073944|2.900086|0.043905|0.039628|0.044151|0.046557|0.056381|0.071240|0.054103|0.099486|0.085591|0.110520|0.235125|0.151125|0.300962|0.500000|
|1.662574|3.217494|2.069208|2.248095|2.682163|2.968461|2.590267|2.189011|3.889298|0.114859|4.036694|7.388031|6.410949|9.637546|7.322222|9.540823|4.628136|3.964457|0.108098|7.454246|5.654014|8.892382|17.750166|8.985317|5.666837|4.975944|3.036792|4.923505|3.697740|4.212672|4.743504|5.143047|4.798489|4.225922|3.966073|4.175332|4.905374|0.089139|3.557410|0.046319|0.042611|0.046238|0.058064|0.078904|0.073486|0.055998|0.101053|0.097085|0.145962|0.145696|0.248579|0.118780|0.111394|0.500000|
|1.486960|2.878049|1.813023|1.981715|2.299498|2.422264|2.133206|1.868888|2.948465|0.086991|2.835896|4.527884|3.674978|6.292873|3.869662|5.655396|3.289380|3.178538|0.086997|6.520533|4.970211|5.626381|8.947918|17.718398|8.918296|5.662597|2.564651|4.080264|3.322914|3.334637|4.062932|4.742333|5.552022|5.292074|4.412190|3.959491|4.431988|0.083365|2.955933|0.041552|0.038615|0.040801|0.052457|0.068719|0.059302|0.048035|0.073247|0.070387|0.089351|0.088748|0.117536|0.087643|0.079679|0.218428|0.500000|
|1.316830|2.504853|1.552833|1.656900|1.866105|1.971265|1.802945|1.609915|2.298826|0.065077|2.254973|3.473796|2.899063|5.246775|3.086351|4.910363|3.152588|3.354924|0.090635|7.568345|5.649096|4.904745|5.635349|8.897526|17.730396|8.916458|2.772060|4.255189|3.797239|2.617532|3.032192|3.189452|3.646513|4.044670|3.761322|3.250032|3.884663|0.077569|2.514641|0.037163|0.034400|0.036081|0.043995|0.054361|0.050793|0.042150|0.060754|0.056499|0.067866|0.074095|0.087415|0.085074|0.075159|0.124460|0.213673|0.500000|
|1.282622|2.403004|1.486883|1.551690|1.731815|1.872128|1.761190|1.570964|2.168398|0.059598|2.216768|3.426061|2.987480|5.561863|3.283714|5.737509|4.051526|4.907061|0.126818|13.432514|9.031305|5.637305|4.974668|5.656027|8.863710|17.731910|3.998790|5.706454|5.787250|2.445132|2.669541|2.624074|2.780056|3.046304|3.116782|2.897028|3.723947|0.076612|2.459162|0.036452|0.033407|0.035392|0.040789|0.049256|0.050753|0.041735|0.061591|0.055462|0.066353|0.080656|0.087618|0.108940|0.092829|0.107939|0.123954|0.213303|0.500000|
|1.257009|2.304620|1.417666|1.437060|1.577537|1.741208|1.705965|1.531178|1.969107|0.052525|2.112573|3.200790|2.822892|5.377987|3.111692|5.440974|4.970055|7.354609|0.165753|15.231094|5.430173|4.124068|3.254460|3.078928|3.514261|4.716858|9.327262|10.811713|26.121520|2.148263|2.178539|2.043254|2.037276|2.162298|2.312255|2.325811|3.236340|0.068039|2.259553|0.035986|0.032655|0.035079|0.037419|0.043651|0.050564|0.041605|0.061206|0.053547|0.061854|0.083026|0.077609|0.137992|0.118902|0.078381|0.072981|0.087512|0.145759|0.500000|
|1.226437|2.226147|1.361715|1.364492|1.483033|1.640369|1.634255|1.478932|1.824930|0.048373|1.982920|2.954332|2.554400|4.840254|2.779433|4.596332|4.326070|5.688051|0.136379|9.379102|3.835361|3.252030|2.648626|2.470184|2.696671|3.347740|9.458764|13.565507|26.055365|1.952806|1.936612|1.806780|1.777265|1.862956|1.994650|2.042279|2.892702|0.060887|2.070105|0.035168|0.031890|0.034407|0.035495|0.040670|0.048814|0.040619|0.058153|0.050934|0.057421|0.077207|0.069043|0.121757|0.113387|0.066305|0.060230|0.068343|0.098974|0.307570|0.500000|
|2.154106|4.420434|2.944424|3.532845|4.645915|4.646353|3.511548|2.941242|6.182453|0.227445|4.658795|6.556076|4.264892|7.116742|3.613964|4.334507|2.659445|2.327497|0.062275|4.305605|2.832106|3.380664|4.159798|3.909281|3.121805|2.751954|2.007411|3.390303|2.546872|6.555433|8.706862|17.751330|9.041975|5.591452|4.820919|5.502119|5.840186|0.098187|4.422953|0.059042|0.054844|0.058509|0.091794|0.157685|0.090625|0.070920|0.107647|0.114309|0.125537|0.086425|0.108288|0.074824|0.068818|0.139033|0.119986|0.080083|0.066837|0.053373|0.047736|0.500000|
|1.763563|3.534352|2.246385|2.592616|3.078930|3.020015|2.511923|2.220905|3.572244|0.111671|3.019601|4.362775|3.158537|5.508448|2.922048|3.827887|2.384992|2.204676|0.059330|4.255737|2.857385|3.211013|4.092860|4.521637|3.656557|2.994028|1.904448|3.152950|2.481641|4.100856|5.625218|9.045512|17.753174|8.769376|5.590926|4.930660|5.025255|0.090027|3.354768|0.048845|0.045852|0.047477|0.070095|0.098587|0.066368|0.055399|0.075611|0.075790|0.085051|0.070240|0.087018|0.066652|0.060570|0.123958|0.156075|0.099338|0.073232|0.053113|0.046462|0.216074|0.500000|
|1.652545|3.244902|2.034065|2.260571|2.589460|2.612101|2.281771|2.043107|2.990895|0.085985|2.603747|3.701774|2.849099|5.302603|2.640064|3.677672|2.387053|2.271430|0.059773|4.570205|3.052569|3.186063|3.829486|4.550272|4.161585|3.384470|1.990246|3.236121|2.668934|3.679548|4.954873|5.656422|8.797367|17.723905|9.099144|5.701108|5.719715|0.108622|3.397155|0.046687|0.043084|0.044176|0.060729|0.078299|0.061556|0.051982|0.068698|0.064487|0.070213|0.063847|0.074784|0.068423|0.059385|0.103928|0.144356|0.119490|0.084946|0.058245|0.049969|0.124126|0.215524|0.500000|
|1.798652|3.485885|2.201728|2.372745|2.700558|2.843564|2.565036|2.275386|3.222216|0.086394|2.821269|3.886184|3.099173|6.228122|2.745209|3.891146|2.641414|2.478841|0.062930|5.023997|3.236479|3.289249|3.613227|3.915039|3.812613|3.452991|2.216861|3.590154|3.005391|4.290043|5.495242|4.821337|5.525117|8.954491|17.755071|8.752734|9.251654|0.193126|4.543201|0.051918|0.046410|0.047888|0.062177|0.077853|0.070639|0.058459|0.077836|0.068158|0.071007|0.066766|0.073826|0.079441|0.064917|0.095419|0.108687|0.103744|0.088461|0.065628|0.056391|0.105321|0.123202|0.216858|0.500000|
|3.049460|5.995601|4.209667|4.242142|5.039811|6.503949|6.417581|4.962949|6.422184|0.136321|5.102808|5.569321|4.008809|8.468526|3.054000|3.853375|2.711564|2.316453|0.058661|4.206162|2.526753|2.792221|2.855083|2.622715|2.400756|2.365023|2.140697|3.688224|2.753927|8.882910|6.253771|4.312011|3.575737|3.612428|4.395809|6.337195|12.372887|0.203953|17.582233|0.091214|0.073489|0.081001|0.098652|0.123450|0.180063|0.121662|0.156582|0.117392|0.094895|0.078095|0.078690|0.084442|0.070939|0.082866|0.071120|0.061669|0.060336|0.056625|0.052752|0.107933|0.083441|0.084380|0.110583|0.500000|
|2.529927|4.835986|3.294151|3.319587|3.979540|5.260423|5.166096|3.915325|6.406537|0.135435|6.218878|7.217503|5.759117|14.333418|4.029267|5.073392|3.606445|2.928697|0.072351|5.256914|3.147903|3.563781|3.494183|3.057003|2.784702|2.822251|2.662285|4.566362|3.350813|8.899409|6.238255|4.297451|3.566924|3.610873|4.402751|6.346390|12.395291|0.207797|17.623734|0.074287|0.061875|0.069509|0.079176|0.101953|0.164282|0.100228|0.211524|0.131173|0.115421|0.101173|0.098348|0.117448|0.092703|0.100372|0.079908|0.069424|0.070866|0.068449|0.063247|0.107465|0.083202|0.084368|0.110945|0.298131|0.500000|
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