Version2.1
2021-01-11T16:27:35Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
03-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC1(C[C@H](CCO1)n2c(=O)c3c(nc2SCC(=O)N)-c4ccccc4CC35CCCC5)C C00857342
RHF
6-31G(d)
(6D,7F)
CC1(C[C@H](CCO1)n2c(=O)c3c(nc2SCC(=O)N)-c4ccccc4CC35CCCC5)C
C01[X(C25H31N3O3S1)]
183
C1
546
NC(=O)CSc1nc2-c3ccccc3CC3(c2c(=O)n1[C@H]1CCOC(C1)(C)C)CCCC3
NC(=O)CSc1nc2-c3ccccc3CC3(c2c(=O)n1[C@H]1CCOC(C1)(C)C)CCCC3
CC1(C)C[C@H](CCO1)N2C(=O)C3=C(N=C2SCC(N)=O)c4ccccc4CC35CCCC5
InChIKey=NFYFMGCKBREUMD-KRWDZBQOSA-N
InChI=1S/C25H31N3O3S/c1-24(2)14-17(9-12-31-24)28-22(30)20-21(27-23(28)32-15-19(26)29)18-8-4-3-7-16(18)13-25(20)10-5-6-11-25/h3-4,7-8,17H,5-6,9-15H2,1-2H3,(H2,26,29)/t17-/m0/s1
InChI=1/C25H31N3O3S/c1-24(2)14-17(9-12-31-24)28-22(30)20-21(27-23(28)32-15-19(26)29)18-8-4-3-7-16(18)13-25(20)10-5-6-11-25/h3-4,7-8,17H,5-6,9-15H2,1-2H3,(H2,26,29)/t17-/m0/s1/f/h26H2
CC1(C[C@H](CCO1)n2c(=O)c3c(nc2SCC(=O)N)-c4ccccc4CC35CCCC5)C
C01[X(C25H31N3O3S1)]
183
C01
546
NC(=O)CSc1nc2-c3ccccc3CC3(c2c(=O)n1[C@H]1CCOC(C1)(C)C)CCCC3
NC(=O)CS[C]1[N][C]2=[C]([C](=O)N1[C@H]1CCOC(C1)(C)C)C1(C[C]3[C]2[CH][CH][CH][CH]3)CCCC1
CC1(C)C[C@H](CCO1)N2[C]([N]C3=C(C2=O)C4(CCCC4)C[C]5[CH][CH][CH][CH][C]35)SCC(N)=O
InChIKey=NFYFMGCKBREUMD-KRWDZBQOSA-N
InChI=1S/C25H31N3O3S/c1-24(2)14-17(9-12-31-24)28-22(30)20-21(27-23(28)32-15-19(26)29)18-8-4-3-7-16(18)13-25(20)10-5-6-11-25/h3-4,7-8,17H,5-6,9-15H2,1-2H3,(H2,26,29)/t17-/m0/s1
InChI=1/C25H31N3O3S/c1-24(2)14-17(9-12-31-24)28-22(30)20-21(27-23(28)32-15-19(26)29)18-8-4-3-7-16(18)13-25(20)10-5-6-11-25/h3-4,7-8,17H,5-6,9-15H2,1-2H3,(H2,26,29)/t17-/m0/s1/f/h26H2
3560.4980009322
-1750.2512686
1-A
16179.2059
121
425
546
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.08060 0.13624 0.15364 0.16984 0.18638 0.19171 0.21866 0.21958 0.23246 0.23640 0.24153 0.24865 0.26104 0.26276 0.27233 0.27964 0.28289 0.28376 0.28996 0.29781 0.30152 0.30529 0.30899 0.31029 0.31313 0.31832 0.32914 0.33136 0.33412 0.33667 0.34318 0.34739 0.34930 0.35947 0.36390 0.36404 0.36483 0.36915 0.37504 0.37712 0.38400 0.38571 0.39607 0.39910 0.40565 0.40855 0.41726 0.42581 0.43046 0.43275 0.44462 0.44883 0.45362 0.45699 0.46346 0.46849 0.47525 0.48444 0.49466 0.49580 0.50536 0.50896 0.51470 0.52551 0.53264 0.54729 0.55711 0.56178 0.57864 0.58735 0.59069 0.61247 0.64431 0.65832 0.67853 0.69525 0.70167 0.71055 0.71385 0.72701 0.73020 0.73767 0.74089 0.74905 0.75536 0.75770 0.76006 0.76413 0.76610 0.77254 0.77849 0.78595 0.78819 0.79578 0.80607 0.80953 0.82016 0.82139 0.82769 0.82826 0.83919 0.84096 0.84982 0.85782 0.85947 0.86217 0.87417 0.87900 0.88628 0.89301 0.89701 0.90204 0.90517 0.91117 0.91521 0.92305 0.92541 0.94311 0.94607 0.94967 0.95649 0.96015 0.96545 0.97206 0.97656 0.98374 0.99277 0.99849 1.00854 1.01774 1.01804 1.02412 1.03460 1.04120 1.04727 1.05675 1.07154 1.07991 1.08292 1.08875 1.09512 1.09926 1.10065 1.11288 1.11617 1.12019 1.12179 1.12583 1.12984 1.13135 1.14237 1.14732 1.15474 1.15644 1.15918 1.16180 1.16562 1.17302 1.17428 1.17763 1.17986 1.18390 1.18831 1.19375 1.19496 1.20191 1.20484 1.20778 1.20989 1.21497 1.22154 1.23188 1.23655 1.23725 1.24624 1.24738 1.25117 1.25568 1.25647 1.26682 1.27444 1.27967 1.28849 1.29412 1.29524 1.30415 1.31592 1.31801 1.32396 1.33396 1.34133 1.34783 1.35719 1.36269 1.37147 1.37516 1.37799 1.39108 1.40266 1.41707 1.45577 1.46138 1.47878 1.48170 1.48863 1.49543 1.50450 1.51076 1.52246 1.53813 1.54145 1.55095 1.56286 1.56416 1.58297 1.58774 1.60136 1.61860 1.63403 1.63702 1.65185 1.65536 1.66818 1.67982 1.68528 1.69384 1.70434 1.71571 1.72799 1.73836 1.74455 1.75991 1.77440 1.77817 1.78760 1.79766 1.79952 1.82475 1.82939 1.85228 1.85890 1.86319 1.89354 1.90504 1.91759 1.93075 1.94533 1.95063 1.96812 1.97492 1.98757 2.01896 2.02908 2.03531 2.04807 2.04979 2.05727 2.07837 2.08653 2.08929 2.10099 2.10890 2.11746 2.12361 2.12848 2.13424 2.14404 2.14843 2.15075 2.16698 2.17403 2.18332 2.19052 2.19550 2.20396 2.21315 2.22341 2.22575 2.23756 2.24492 2.25544 2.26035 2.27492 2.27825 2.28361 2.29101 2.29353 2.30542 2.31803 2.32417 2.32952 2.33234 2.35307 2.35393 2.36399 2.36790 2.36921 2.37485 2.39071 2.39590 2.40163 2.40766 2.42177 2.42531 2.43562 2.44321 2.45895 2.47695 2.48003 2.48722 2.49972 2.50939 2.51262 2.51477 2.52387 2.52915 2.53333 2.54461 2.55473 2.57259 2.58498 2.60060 2.61135 2.61897 2.62232 2.62735 2.63634 2.64440 2.64971 2.65364 2.66106 2.67291 2.68457 2.69715 2.70995 2.72408 2.74742 2.75709 2.75867 2.77464 2.77999 2.78870 2.80124 2.81166 2.82194 2.84180 2.85661 2.86290 2.87049 2.88804 2.90144 2.91696 2.93603 2.94366 2.96271 2.96593 2.97892 2.98724 2.99279 2.99754 3.00315 3.01669 3.03346 3.03435 3.05483 3.06262 3.07318 3.08910 3.09625 3.11830 3.12899 3.14402 3.16141 3.16766 3.19044 3.19989 3.21511 3.22577 3.25546 3.27960 3.29150 3.30550 3.31480 3.36599 3.37604 3.37937 3.41765 3.46149 3.46267 3.55906 3.73591 3.78052 3.90735 4.22216 4.33688 4.44874 4.45800 4.52104 4.52898 4.53602 4.56104 4.57927 4.61427 4.64552 4.65716 4.66808 4.70877 4.71725 4.74431 4.74908 4.75836 4.77151 4.79550 4.84325 4.86621 4.88897 4.92189 4.95886 5.00994 5.06011 5.13902 5.16604 5.17473 5.26985 5.29167
10.31412
4.0083 4.6109 -0.4372
6.1252
|XX|YY|ZZ|XY|XZ|YZ|
-202.9877 -182.2998 -196.2758 9.2959 -0.3572 1.7455
|XX|YY|ZZ|XY|XZ|YZ|
-9.1333 11.5546 -2.4214 9.2959 -0.3572 1.7455
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
97.7853 274.2007 -11.5486 75.6755 -27.1847 11.7551 -39.0771 -6.6637 -7.9291 8.5655
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-12067.8934 -6795.8335 -1074.6002 147.6329 29.5866 83.0343 -83.5553 4.8779 7.6126 -3793.4953 -2239.5923 -1582.0967 67.0213 45.5658 26.1285
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453.20861
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|
15.9282 24.8088 27.5576 33.6895 38.5662 55.7699 60.6757 66.6512 79.9027 98.1878 110.2512 144.7976 152.3372 166.3376 174.4720 177.2444 187.6390 200.3647 210.7718 214.0450 232.5893 238.2076 271.9038 283.3600 310.0732 319.3030 337.7236 340.1828 345.8956 356.6072 380.0036 399.1294 416.0227 424.7108 453.5889 467.3708 478.2064 502.0621 508.4691 519.1390 532.8554 533.8148 535.8062 558.5471 586.0711 608.7554 626.4393 642.0816 654.2425 662.4330 683.6641 712.0997 720.9239 740.7293 754.6759 769.0909 806.8765 820.9184 866.8395 879.6933 884.1049 890.3901 896.1528 905.0334 916.9361 930.4800 947.3576 954.7752 956.0871 963.4059 980.1591 981.9222 994.2075 1008.1980 1020.7567 1027.1552 1032.4914 1046.7604 1054.7145 1073.5756 1083.0727 1096.7184 1106.6483 1112.0864 1119.4646 1120.6636 1141.4249 1144.4503 1169.9072 1177.8428 1196.5241 1200.9516 1219.2981 1226.0396 1229.2484 1256.8954 1260.4738 1284.2761 1295.1370 1296.4308 1309.5894 1320.4818 1331.1792 1341.8763 1356.1026 1358.3392 1365.4200 1368.2053 1372.9660 1375.2091 1398.7434 1411.3453 1418.1879 1425.1439 1432.9722 1455.4269 1464.0280 1474.2841 1480.2737 1493.5630 1508.5036 1509.5707 1518.7829 1526.8114 1527.2240 1532.4265 1557.3000 1560.5142 1573.6096 1603.2486 1606.6061 1617.2327 1624.7739 1629.3231 1635.3115 1636.4500 1638.9060 1644.1631 1646.7380 1651.8547 1653.4440 1658.6268 1665.0032 1671.6652 1676.9393 1727.5530 1767.2865 1797.2178 1798.1627 1818.0978 1902.5631 1980.5729 3189.4122 3193.0475 3198.0597 3211.1679 3216.4499 3218.0063 3220.8444 3225.0781 3227.3366 3234.0184 3248.5199 3257.7062 3261.0590 3274.6601 3275.1173 3280.5332 3280.7538 3283.9690 3287.3699 3292.3035 3317.0156 3327.5617 3329.4357 3345.0681 3345.6188 3353.0939 3365.2874 3382.2052 3417.6681 3836.8499 3966.5727
4.8404 2.8811 5.0230 3.8721 5.7928 4.7602 4.3333 4.5108 5.1303 4.7092 3.1875 3.2166 3.9230 4.3063 2.5198 1.4423 4.6871 3.6719 3.4596 3.2362 1.1637 3.7032 1.5173 2.8434 2.5523 3.7197 2.0194 3.4387 3.4091 2.9090 4.3127 3.9207 3.4323 3.4590 3.0706 5.8285 3.6671 3.4256 2.9232 3.1498 3.3700 1.2783 3.9690 4.1483 2.5449 2.3396 4.5000 5.5183 4.4183 4.8145 1.7743 5.8472 5.8795 5.3681 3.1597 6.4015 3.3199 2.4637 1.9448 2.0247 3.2232 5.2965 3.6796 2.8648 2.6127 3.0994 2.3079 2.7948 2.1830 2.0386 2.1660 2.1107 1.5772 2.1283 1.5453 1.9203 2.0786 2.1221 2.0080 3.3651 1.5305 2.2371 2.0087 1.3003 1.6434 1.3939 2.2728 2.0547 1.7469 1.6425 2.4842 1.9145 2.5628 2.7062 2.9469 2.7466 2.7224 2.5351 1.9351 1.1304 1.4015 2.3925 2.1177 1.8430 2.9194 1.8231 1.7924 1.4490 1.9417 2.1451 1.5365 1.6934 1.2950 1.3544 1.6051 1.3537 1.6035 2.3382 1.4218 1.4253 1.6307 1.5603 1.7233 1.7074 2.3779 3.1986 1.3476 1.3925 1.2437 1.1174 1.3298 1.9316 1.0643 1.1443 1.0730 1.0911 1.0784 1.0772 1.0953 1.1012 1.0995 1.0678 2.6483 1.1153 1.0912 8.1104 7.4840 1.2458 6.3175 7.2747 11.5548 9.8983 1.0704 1.0703 1.0693 1.0373 1.0648 1.0466 1.0729 1.0702 1.0635 1.0769 1.0916 1.0991 1.0977 1.0598 1.1027 1.1017 1.0963 1.1006 1.1029 1.1038 1.0914 1.1068 1.0905 1.0907 1.0914 1.0876 1.0920 1.0971 1.0930 1.0469 1.1060
0.0007 0.0010 0.0022 0.0026 0.0051 0.0087 0.0094 0.0118 0.0193 0.0267 0.0228 0.0397 0.0536 0.0702 0.0452 0.0267 0.0972 0.0869 0.0906 0.0874 0.0371 0.1238 0.0661 0.1345 0.1446 0.2234 0.1357 0.2345 0.2403 0.2180 0.3669 0.3680 0.3500 0.3676 0.3722 0.7501 0.4941 0.5088 0.4453 0.5002 0.5638 0.2146 0.6714 0.7625 0.5150 0.5108 1.0405 1.3404 1.1143 1.2448 0.4886 1.7469 1.8004 1.7354 1.0603 2.2310 1.2735 0.9782 0.8610 0.9231 1.4844 2.4740 1.7411 1.3825 1.2942 1.5811 1.2204 1.5011 1.1757 1.1148 1.2260 1.1990 0.9185 1.2746 0.9487 1.1937 1.3056 1.3699 1.3161 2.2852 1.0578 1.5853 1.4494 0.9475 1.2134 1.0314 1.7446 1.5856 1.4087 1.3426 2.0954 1.6268 2.2449 2.3967 2.6236 2.5565 2.5484 2.4635 1.9124 1.1194 1.4161 2.4579 2.2110 1.9553 3.1633 1.9819 1.9689 1.5981 2.1565 2.3902 1.7711 1.9873 1.5346 1.6208 1.9419 1.6894 2.0249 2.9943 1.8356 1.8733 2.1863 2.0950 2.3421 2.3451 3.2677 4.4255 1.9255 1.9979 1.8145 1.6922 2.0224 2.9765 1.6553 1.7898 1.6907 1.7216 1.7067 1.7157 1.7500 1.7703 1.7709 1.7308 4.3257 1.8364 1.8079 14.2611 13.7720 2.3708 12.0353 14.1676 24.6429 22.8767 6.4152 6.4292 6.4435 6.3022 6.4903 6.3854 6.5579 6.5586 6.5263 6.6360 6.7872 6.8725 6.8776 6.6958 6.9689 6.9854 6.9522 6.9930 7.0222 7.0490 7.0754 7.2203 7.1221 7.1907 7.1978 7.2047 7.2862 7.3945 7.5220 9.0803 10.2531
0.0022 0.5084 4.9022 2.2508 0.9742 1.4245 1.6161 1.1627 1.0182 0.8166 3.4974 1.4517 6.4850 2.4214 46.1903 213.8688 23.2030 3.6606 1.3139 2.6412 0.6602 2.7200 1.2034 0.7319 2.8166 0.1456 2.3479 1.2185 1.7977 1.2593 5.0394 0.5935 4.7726 1.5502 1.1720 1.7079 1.9094 12.0836 0.6959 1.5566 1.9270 8.3545 16.2918 10.6277 5.0102 2.1091 1.6282 27.3842 15.2211 6.6793 25.3600 7.5324 8.2702 11.1684 2.5991 5.5908 15.6732 15.6575 54.8743 2.3100 9.2380 3.3709 5.4788 9.7174 4.1270 6.7314 2.3570 0.3971 4.8059 0.5954 1.1837 8.9557 0.1301 1.2206 0.3132 8.5246 1.4878 8.9522 4.6965 15.5106 1.0578 10.4091 13.5978 1.0535 1.6936 0.1846 11.9457 1.5688 0.0264 2.0721 10.3900 4.3197 3.6235 2.8803 31.2250 58.5902 47.9477 37.7425 5.9684 0.4651 6.0869 36.2006 15.1581 0.3737 93.8929 20.9952 98.6544 104.4444 8.0998 19.1755 1.1194 20.5292 18.8423 6.9630 52.1032 6.6292 34.6439 84.1807 4.8007 3.6898 2.1898 4.3397 9.4316 51.8788 87.1071 153.8728 24.4515 20.2774 11.4810 72.8754 30.5232 6.3279 2.9738 3.5688 5.0321 4.0248 2.4379 0.8310 2.6572 2.9865 2.4742 5.9177 3.4707 10.4438 2.2884 637.8625 362.5002 177.2119 31.7679 109.7331 631.8158 333.5586 16.1761 45.4297 27.4788 22.0367 33.1953 18.3287 46.2542 57.5041 19.4800 57.4720 70.4581 13.1172 42.5393 10.4040 4.9186 61.4232 89.7580 8.2633 54.9252 43.5846 1.4205 0.7202 5.6249 21.5202 22.1067 1.5999 21.8479 47.9778 11.1881 79.1972 65.4356
0.8004 0.2436 2.3926 0.6430 0.4453 0.3017 2.6291 1.3754 0.4777 0.7750 1.8278 0.1560 0.2598 0.8353 2.8971 1.5787 2.4031 1.1550 0.5520 0.7647 0.2174 0.3999 0.7368 2.9782 1.0774 2.5518 0.0948 1.1511 1.1805 0.8822 1.5124 6.1469 0.2254 0.6607 0.2350 1.2464 0.6737 0.3402 1.0355 1.5412 1.8206 4.3412 0.8403 1.5345 0.8604 1.4468 2.8588 12.4185 4.9087 5.3461 0.2728 1.7909 3.8093 2.7517 5.8788 0.5014 11.1323 4.8266 0.7945 4.5017 2.3776 19.4503 2.2731 7.2017 11.1044 3.1440 3.5845 4.5375 3.8587 9.1776 7.1815 2.8181 1.1342 4.2841 5.0328 0.8826 3.3452 2.6942 16.9495 5.9903 2.6842 5.2053 13.1771 2.5517 4.7056 1.0067 18.5619 19.8986 3.1451 4.8463 2.0253 7.6011 14.9640 13.6704 1.9407 6.4577 4.3925 4.1224 7.3155 8.1454 9.8937 18.9525 5.0311 15.5533 5.2937 23.3196 3.4410 5.0667 2.9400 15.6827 6.6615 15.0744 9.9764 4.3033 9.5193 5.7121 6.3228 12.3666 3.4925 14.7536 3.4114 10.5954 4.2536 30.9721 44.9542 63.4621 0.9404 1.3465 2.4271 10.7051 36.0577 6.3996 9.2932 6.1216 19.9323 19.8711 9.6528 18.1365 23.9996 3.7000 4.3745 7.7867 63.8984 4.3554 9.6665 210.4061 86.5654 5.4028 65.0082 199.4147 38.4726 4.2619 46.5411 37.1834 52.2804 18.5339 43.8853 78.3655 56.2479 67.5848 170.5509 104.9690 210.3516 36.7894 89.7844 50.9511 10.6567 60.3820 71.3076 146.5587 70.2059 85.8571 81.6909 31.0576 38.0238 15.0259 30.6997 52.0985 109.2315 260.5499 94.3604 131.2211 62.8436
0.7500 0.7385 0.7485 0.7438 0.7500 0.7490 0.7150 0.7399 0.7417 0.7475 0.7442 0.3710 0.1300 0.5254 0.7493 0.3830 0.2644 0.4402 0.4784 0.4728 0.1834 0.2136 0.7295 0.6828 0.3723 0.2262 0.7212 0.5829 0.3681 0.7317 0.7499 0.1616 0.7498 0.6826 0.3883 0.7329 0.7014 0.5276 0.3876 0.7418 0.4381 0.7497 0.6229 0.4596 0.6884 0.6822 0.1709 0.2267 0.0385 0.7259 0.7288 0.5744 0.5251 0.1255 0.0422 0.5694 0.0408 0.3204 0.1818 0.5726 0.5276 0.1614 0.2531 0.4989 0.1033 0.7456 0.4935 0.4528 0.6447 0.1696 0.0829 0.7497 0.7446 0.6307 0.6889 0.7099 0.7429 0.3298 0.5923 0.7395 0.5207 0.3979 0.2416 0.6595 0.4963 0.3701 0.1556 0.2524 0.6849 0.6885 0.2470 0.1748 0.7491 0.7412 0.6925 0.4626 0.7338 0.2267 0.6027 0.7389 0.6997 0.2388 0.4773 0.2595 0.7412 0.2733 0.7060 0.7445 0.6770 0.7124 0.4597 0.2551 0.7027 0.7430 0.5065 0.2657 0.7098 0.5762 0.5068 0.3820 0.5807 0.1914 0.6604 0.4429 0.4509 0.4264 0.7343 0.5785 0.6377 0.3985 0.3216 0.7472 0.7384 0.3279 0.7485 0.7350 0.7241 0.7366 0.6346 0.6731 0.6318 0.7070 0.3587 0.7258 0.6004 0.1283 0.4865 0.7470 0.6760 0.2674 0.3435 0.4272 0.1264 0.4516 0.4163 0.0180 0.5465 0.0779 0.2651 0.3085 0.0243 0.2480 0.1515 0.6646 0.5311 0.0473 0.7500 0.5509 0.2772 0.6840 0.5793 0.6656 0.2752 0.7491 0.2111 0.2576 0.4984 0.6438 0.7389 0.1813 0.1883 0.1756 0.6656
0.8571 0.8496 0.8561 0.8531 0.8571 0.8565 0.8338 0.8505 0.8517 0.8555 0.8533 0.5412 0.2302 0.6889 0.8567 0.5538 0.4182 0.6113 0.6472 0.6420 0.3099 0.3521 0.8436 0.8115 0.5426 0.3690 0.8380 0.7365 0.5382 0.8451 0.8571 0.2782 0.8570 0.8114 0.5594 0.8459 0.8245 0.6908 0.5587 0.8517 0.6093 0.8569 0.7676 0.6298 0.8155 0.8111 0.2920 0.3697 0.0741 0.8412 0.8431 0.7297 0.6886 0.2231 0.0809 0.7256 0.0785 0.4853 0.3077 0.7282 0.6907 0.2780 0.4040 0.6657 0.1873 0.8543 0.6609 0.6233 0.7840 0.2900 0.1531 0.8569 0.8536 0.7735 0.8158 0.8303 0.8525 0.4961 0.7439 0.8502 0.6849 0.5693 0.3891 0.7948 0.6634 0.5402 0.2692 0.4031 0.8130 0.8155 0.3962 0.2976 0.8565 0.8514 0.8183 0.6326 0.8464 0.3697 0.7521 0.8498 0.8233 0.3855 0.6462 0.4121 0.8514 0.4292 0.8277 0.8535 0.8074 0.8320 0.6298 0.4065 0.8254 0.8526 0.6725 0.4198 0.8303 0.7312 0.6727 0.5528 0.7347 0.3212 0.7955 0.6139 0.6215 0.5978 0.8468 0.7330 0.7787 0.5699 0.4866 0.8553 0.8495 0.4938 0.8562 0.8472 0.8400 0.8483 0.7765 0.8046 0.7744 0.8283 0.5280 0.8411 0.7503 0.2274 0.6546 0.8552 0.8067 0.4219 0.5113 0.5987 0.2245 0.6222 0.5879 0.0353 0.7067 0.1445 0.4191 0.4715 0.0475 0.3974 0.2632 0.7985 0.6938 0.0903 0.8571 0.7104 0.4341 0.8124 0.7337 0.7992 0.4317 0.8566 0.3487 0.4097 0.6652 0.7833 0.8498 0.3069 0.3169 0.2987 0.7993
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63
6 6 6 6 1 6 6 8 7 6 8 6 6 7 6 16 6 6 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
12439.9852 17148.5735 27509.3309
0.99996 0.00805 -0.00451 -0.00805 0.99997 -0.00004 0.00450 0.00008 0.99999
1
0.00696 0.00505 0.00315
0.14508 0.10524 0.06560
22.92 35.69 39.65 48.47 55.49 80.24 87.30 95.90 114.96 141.27 158.63 208.33 219.18 239.32 251.03 255.02 269.97 288.28 303.25 307.96 334.64 342.73 391.21 407.69 446.13 459.41 485.91 489.45 497.67 513.08 546.74 574.26 598.56 611.06 652.61 672.44 688.03 722.36 731.57 746.93 766.66 768.04 770.91 803.62 843.23 875.86 901.31 923.81 941.31 953.09 983.64 1024.55 1037.25 1065.74 1085.81 1106.55 1160.92 1181.12 1247.19 1265.68 1272.03 1281.07 1289.36 1302.14 1319.27 1338.75 1363.04 1373.71 1375.60 1386.13 1410.23 1412.77 1430.44 1450.57 1468.64 1477.85 1485.52 1506.05 1517.50 1544.64 1558.30 1577.93 1592.22 1600.04 1610.66 1612.39 1642.26 1646.61 1683.24 1694.65 1721.53 1727.90 1754.30 1764.00 1768.61 1808.39 1813.54 1847.79 1863.41 1865.27 1884.21 1899.88 1915.27 1930.66 1951.13 1954.35 1964.53 1968.54 1975.39 1978.62 2012.48 2030.61 2040.46 2050.46 2061.73 2094.03 2106.41 2121.17 2129.78 2148.90 2170.40 2171.94 2185.19 2196.74 2197.33 2204.82 2240.61 2245.23 2264.07 2306.72 2311.55 2326.84 2337.69 2344.23 2352.85 2354.49 2358.02 2365.58 2369.29 2376.65 2378.94 2386.39 2395.57 2405.15 2412.74 2485.56 2542.73 2585.80 2587.16 2615.84 2737.36 2849.60 4588.85 4594.08 4601.29 4620.15 4627.75 4629.99 4634.08 4640.17 4643.42 4653.03 4673.90 4687.11 4691.94 4711.51 4712.16 4719.96 4720.27 4724.90 4729.79 4736.89 4772.45 4787.62 4790.32 4812.81 4813.60 4824.35 4841.90 4866.24 4917.26 5520.37 5707.01
0.570464
0.598480
0.599425
0.509522
-1749.680804
-1749.652788
-1749.651844
-1749.741747
3.015361D-04
MUNgauss
RevisionA2.0
retrievium
11-Jan-2021
DUDE CC1(C[C@H](CCO1)n2c(=O)c3c(nc2SCC(=O)N)-c4ccccc4CC35CCCC5)C C00857342
RHF
6-31G(d)
(6D,10F)
C1
453.208614
|X|Y|Z|
94.916528 79.895919 28.047752
59.692738
24
|36.858105|
|12.488102|36.858105|
|7.598988|12.352371|36.858105|
|4.939098|7.494269|12.444637|36.858105|
|4.510456|6.872925|8.950296|17.703757|0.500000|
|4.519873|6.496188|7.566102|12.461934|0.252613|36.858105|
|5.215636|7.913597|6.644546|7.712251|0.199646|12.486949|36.858105|
|8.177062|13.445218|7.862445|6.720734|0.167722|7.869090|13.609560|73.516695|
|3.804445|4.914551|7.578215|12.800656|0.257934|7.542183|4.975922|7.970431|53.358707|
|3.503874|4.173863|6.046548|7.650235|0.158768|6.240946|4.259280|7.067611|18.459484|36.858105|
|3.875584|4.469886|6.321248|6.973782|0.140626|6.495586|4.532068|7.824366|11.492180|15.818147|73.516695|
|2.794131|3.188102|4.222671|5.013693|0.118345|4.365454|3.261080|5.426526|10.669521|13.086044|14.391829|36.858105|
|2.569923|2.941868|3.819124|4.540072|0.115298|3.794749|2.950898|4.903271|9.575498|7.964722|9.667308|14.088800|36.858105|
|2.708520|3.194742|4.175914|5.169295|0.140085|4.028506|3.161409|5.201557|11.125161|6.883168|8.556373|7.954575|13.870434|53.358707|
|3.200908|3.984190|5.490707|7.637459|0.211311|5.232970|3.941214|6.368767|19.006672|7.978007|9.758004|6.980942|8.343541|20.343180|36.858105|
|3.136187|3.978800|4.917584|6.357308|0.227994|4.563808|3.860340|6.227041|9.602934|4.744113|6.848179|4.226903|4.853816|9.847353|10.705357|388.023441|
|2.458744|2.912310|3.438937|4.050006|0.128475|3.256142|2.839014|4.676056|6.423208|3.729859|5.459523|3.725718|4.647801|9.402394|6.960964|74.909458|36.858105|
|2.259088|2.639744|2.947991|3.342825|0.107815|2.805651|2.571899|4.265602|4.879467|2.930650|4.490448|2.881924|3.391707|6.066621|4.631575|49.892989|12.536518|36.858105|
|2.370671|2.795991|3.022618|3.388221|0.112730|2.864059|2.710817|4.501398|4.668554|2.776197|4.343780|2.644915|2.994972|5.196471|4.197075|47.437865|7.956570|15.926450|73.516695|
|1.958206|2.229881|2.464087|2.736591|0.085094|2.367703|2.183033|3.649754|4.032622|2.537075|3.933216|2.570603|3.036575|5.160241|3.704550|34.156553|7.913204|14.085476|15.114480|53.358707|
|2.172962|2.411860|2.981577|3.361496|0.087980|2.936374|2.401166|4.043919|6.201945|5.054503|7.092110|7.707078|12.866764|10.739423|5.300727|26.924126|4.033496|3.080223|4.765262|3.955230|36.858105|
|2.017728|2.223653|2.690133|2.970425|0.080397|2.572472|2.170829|3.685595|5.208652|3.926690|5.723315|5.123805|7.599659|9.196816|4.667927|26.312295|4.349750|3.342030|5.021913|4.450586|13.704264|36.858105|
|1.776406|1.922940|2.265862|2.448059|0.066433|2.177560|1.878965|3.213094|4.092572|3.123398|4.768305|3.921652|5.049750|6.171378|3.486000|20.916260|3.441291|2.832303|4.322909|3.912137|7.916334|13.767219|36.858105|
|1.679262|1.800183|2.104059|2.260308|0.060501|2.059631|1.779515|3.046757|3.733190|2.954956|4.621488|3.760300|4.478826|5.159689|3.036156|18.062359|2.831368|2.385150|3.731593|3.267177|6.865751|7.952295|13.753701|36.858105|
|1.764660|1.894823|2.233743|2.417869|0.063519|2.231803|1.899194|3.238534|4.050533|3.353330|5.253880|4.493201|5.090161|5.390241|3.190581|18.253817|2.738681|2.284562|3.622717|3.056188|7.940223|6.888288|7.939394|13.747764|36.858105|
|2.000245|2.180031|2.635981|2.915937|0.075348|2.663142|2.202118|3.723926|5.119581|4.414421|6.626834|6.645897|7.715713|7.058916|4.016578|21.496350|3.130890|2.525276|4.001740|3.289425|13.672986|7.908278|6.844595|7.913754|13.747598|36.858105|
|2.080533|2.267270|2.738702|3.053869|0.076855|2.898156|2.356356|3.957769|5.312686|4.954016|7.712749|7.663275|6.779138|6.240579|3.853768|20.379907|2.805238|2.299271|3.729154|2.948047|7.665670|5.053614|4.445166|5.009714|7.515483|12.657981|36.858105|
|2.470033|2.703631|3.384041|3.759645|0.090357|3.539336|2.781657|4.709396|6.753868|7.367326|11.599161|12.468561|7.544634|6.814283|4.475461|22.450039|2.905411|2.361541|3.889402|2.951532|6.469755|4.422997|3.712055|3.869672|5.023731|7.422888|12.336129|36.858105|
|2.506588|2.635961|3.275419|3.365556|0.080993|3.110980|2.551514|4.500858|5.687775|5.825080|10.351258|7.440807|5.541890|5.587194|3.770840|19.938749|2.592734|2.152109|3.575604|2.708059|5.174415|3.924818|3.445674|3.628671|4.540697|5.854469|7.417920|12.149942|36.858105|
|2.447747|2.516491|3.009450|3.033271|0.072841|2.956580|2.480889|4.416785|4.779244|4.714534|9.421001|5.188661|3.985688|4.355902|3.082438|17.122605|2.199875|1.876542|3.169043|2.367486|3.716053|2.997433|2.725852|2.899270|3.530031|4.193153|5.429724|7.634667|12.361947|36.858105|
|2.253615|2.365997|2.775504|2.924117|0.070835|2.978743|2.476680|4.276345|4.587926|4.469016|8.728686|5.023369|3.845822|4.198525|2.969536|16.596981|2.140434|1.833311|3.096087|2.320027|3.598902|2.871629|2.624978|2.829621|3.514496|4.190013|6.002781|7.797110|7.822897|12.444845|36.858105|
|2.432614|2.650736|3.198544|3.564330|0.085025|3.651463|2.878236|4.813415|5.884643|6.152288|11.399767|7.317279|5.018023|5.255109|3.717069|19.791532|2.508352|2.102267|3.530057|2.627596|4.364159|3.311289|2.902827|3.050803|3.811550|4.922806|7.657495|12.232419|7.726284|7.948797|12.438935|36.858105|
|7.631601|12.416554|7.451010|5.970535|0.184992|5.075190|6.280171|13.946509|5.746256|3.453663|6.186754|2.786464|2.690979|4.120505|3.760850|30.039411|3.074336|2.903866|5.695494|3.285507|2.248891|2.129772|1.850141|1.711498|1.770785|2.010533|2.044625|2.357807|2.278924|2.147014|2.039260|2.279423|36.858105|
|17.550384|8.798100|6.925274|4.500225|0.116660|3.884050|4.215149|10.284553|4.983760|3.367343|6.454358|2.744698|2.569462|3.708579|3.181150|22.369400|2.505617|2.307049|4.292737|2.728532|2.193289|2.061333|1.817521|1.707670|1.779464|2.005801|2.054414|2.422377|2.500983|2.404913|2.177513|2.331215|6.869142|0.500000|
|17.569734|8.840192|5.511801|4.081117|0.107816|3.940026|4.813906|13.074585|4.369629|2.966937|5.763492|2.433506|2.261539|3.244461|2.776857|19.862111|2.235644|2.097883|3.953583|2.494620|1.943909|1.820410|1.619694|1.536055|1.607301|1.802646|1.872899|2.183823|2.204817|2.176246|2.032227|2.175381|7.051598|0.300407|0.500000|
|17.582238|8.845669|6.942248|4.696198|0.113632|4.501563|4.958269|13.290344|5.113523|3.650494|7.543383|2.894059|2.593652|3.618405|3.090168|20.603956|2.312255|2.100810|3.860186|2.505499|2.196294|2.012321|1.778039|1.699275|1.804688|2.051065|2.167450|2.613540|2.692850|2.692518|2.456250|2.617235|5.532026|0.300180|0.301255|0.500000|
|6.671678|8.806808|17.537034|8.832140|0.215788|5.509413|4.977005|10.111232|9.458715|5.469665|9.477843|4.092865|3.890750|5.979083|5.712175|37.931292|3.747351|3.194638|5.804039|3.607170|3.074343|2.840022|2.379607|2.175757|2.274587|2.664897|2.686082|3.256773|3.220231|2.878669|2.607227|2.963061|7.047213|0.197831|0.138499|0.162513|0.500000|
|7.321931|8.860194|17.643397|8.906355|0.175582|6.811203|5.761709|12.326658|9.402034|6.620634|14.177835|4.495032|3.848458|5.381186|4.889273|29.003441|3.053310|2.611072|4.675774|3.044229|3.022623|2.672649|2.268412|2.140161|2.306123|2.734382|2.906329|3.720737|3.718702|3.484663|3.132211|3.562936|5.499821|0.184159|0.145810|0.220594|0.301881|0.500000|
|3.620503|4.873932|5.503232|8.820054|0.219571|17.527318|8.849110|10.117610|9.377386|5.715737|9.797488|4.319064|3.844407|5.592764|5.236539|32.924077|3.370175|2.903435|5.235945|3.340980|2.990004|2.615854|2.212977|2.093620|2.270549|2.712387|2.957105|3.501997|2.966594|2.801840|2.912086|3.647419|4.239881|0.089169|0.090689|0.099560|0.123495|0.139434|0.500000|
|4.412356|5.734119|6.790545|8.813113|0.176054|17.663329|8.898311|12.508590|9.205199|6.759096|14.560047|4.614249|3.779954|5.148542|4.643001|27.269409|2.899857|2.495298|4.463077|2.928685|2.947369|2.533039|2.161876|2.078330|2.288397|2.743949|3.082729|3.899506|3.442868|3.376445|3.427712|4.226284|4.281881|0.104890|0.106099|0.130379|0.138936|0.199355|0.300861|0.500000|
|4.642324|6.968969|5.766763|6.877282|0.211549|8.806390|17.508429|16.473720|6.268289|3.780065|6.794040|3.004621|2.818593|4.232607|3.896786|29.408594|2.998233|2.779913|5.337822|3.170757|2.316851|2.131656|1.846753|1.733299|1.827973|2.102663|2.208759|2.544311|2.326556|2.230888|2.229140|2.582462|6.889150|0.108684|0.123153|0.116776|0.129902|0.132402|0.215840|0.173882|0.500000|
|4.425202|5.796000|4.973594|5.568128|0.144530|8.841673|17.609617|17.011944|5.567921|3.723416|7.184991|2.956698|2.657799|3.784880|3.334653|22.979443|2.495147|2.287369|4.263139|2.692455|2.207847|1.993846|1.747988|1.673912|1.793986|2.063100|2.234265|2.610042|2.393759|2.382116|2.422882|2.783461|4.822960|0.100267|0.118802|0.121928|0.109305|0.129456|0.209603|0.217196|0.302723|0.500000|
|2.427452|2.806332|3.358927|3.773881|0.114759|3.007276|2.627603|4.439832|6.121267|3.699189|5.422662|3.792942|4.869323|9.710833|6.514611|56.377880|17.625327|8.893008|11.036407|9.605992|4.383558|5.000039|3.884361|3.090885|2.927298|3.320124|2.885795|2.977131|2.718847|2.267917|2.167559|2.507623|2.917852|0.069861|0.060931|0.063752|0.104486|0.084341|0.084434|0.076136|0.075641|0.064402|0.500000|
|2.270541|2.674057|3.147180|3.794089|0.116864|3.179508|2.724897|4.413260|6.210854|3.739946|5.417086|3.900320|5.014558|9.985507|6.653657|56.431653|17.631273|8.852687|10.877503|9.690491|4.449685|4.802307|3.751571|3.072183|2.974453|3.418190|3.031657|3.050559|2.644034|2.236672|2.215431|2.629542|2.758099|0.063503|0.057601|0.060178|0.092295|0.079378|0.093998|0.079571|0.079214|0.067584|0.303312|0.500000|
|1.867293|2.110634|2.358034|2.623761|0.079881|2.283965|2.078716|3.475085|3.966321|2.547101|3.924018|2.649888|3.194582|5.364697|3.667952|31.350156|7.425841|9.226790|10.808747|26.105818|3.155213|3.670498|3.249394|2.658673|2.442935|2.604166|2.288066|2.248333|2.053397|1.780675|1.748810|1.981140|2.237984|0.053061|0.048392|0.049247|0.070148|0.060291|0.065972|0.058341|0.060826|0.052639|0.198601|0.208875|0.500000|
|1.842603|2.080764|2.252034|2.469213|0.076700|2.173952|2.041344|3.425388|3.553728|2.260825|3.562500|2.273361|2.624053|4.322557|3.151181|28.615616|5.727575|9.426425|13.682754|26.049784|2.525210|2.806329|2.529151|2.153413|2.018776|2.149454|1.948631|1.950680|1.803774|1.596790|1.568229|1.760129|2.275331|0.052361|0.048381|0.048011|0.066894|0.056906|0.062535|0.054995|0.060836|0.051765|0.145068|0.146743|0.309838|0.500000|
|2.098337|2.334290|2.828640|3.131566|0.086736|2.645845|2.247870|3.817333|5.463455|3.875510|5.608366|4.725311|7.023595|10.470628|5.215244|30.684073|5.508303|4.038795|5.866178|5.366706|8.938801|17.770562|8.920143|5.653518|4.964161|5.642334|4.128033|3.872372|3.485213|2.728655|2.600207|3.002276|2.275142|0.059919|0.052552|0.057376|0.084501|0.076380|0.074601|0.070971|0.062062|0.056760|0.189180|0.166891|0.124843|0.091314|0.500000|
|1.680586|1.810842|2.104607|2.251515|0.061920|2.002870|1.755792|3.014925|3.671652|2.735147|4.234254|3.282619|4.106840|5.360120|3.138310|19.771376|3.350784|2.843834|4.316593|4.047396|5.636165|8.922444|17.715473|8.908040|5.644063|4.937095|3.553677|3.085932|2.925054|2.383762|2.290563|2.499993|1.765679|0.047998|0.042819|0.046427|0.061842|0.058036|0.056468|0.054826|0.048319|0.045401|0.106340|0.100189|0.094849|0.073064|0.214920|0.500000|
|1.540635|1.637529|1.885765|2.005203|0.053928|1.845706|1.617198|2.780178|3.233476|2.539145|4.054045|3.116258|3.575081|4.266311|2.597790|15.919253|2.493700|2.158388|3.404979|2.994847|4.947849|5.650217|8.910414|17.712145|8.919244|5.637979|4.081261|3.249101|3.128341|2.597320|2.543138|2.672309|1.564615|0.043563|0.039408|0.043303|0.054115|0.053275|0.052066|0.051762|0.043860|0.042505|0.075158|0.074508|0.067571|0.055543|0.124184|0.214593|0.500000|
|1.661770|1.768399|2.057705|2.208608|0.057835|2.078061|1.784409|3.050588|3.615167|3.018138|4.874349|3.909117|4.141447|4.500444|2.773111|16.152538|2.383522|2.029961|3.261398|2.719720|5.646198|4.958887|5.647097|8.918948|17.703835|8.931488|6.936943|4.631629|4.318242|3.541991|3.608882|3.737204|1.646742|0.046377|0.042267|0.047495|0.057696|0.059454|0.058687|0.059752|0.047529|0.047275|0.069896|0.071369|0.059880|0.050484|0.107696|0.124127|0.215370|0.500000|
|2.010411|2.217399|2.642452|3.027860|0.077031|2.950922|2.388391|3.931617|5.206416|4.683193|7.262414|6.788095|6.187446|6.053723|3.797278|20.401257|2.812133|2.317314|3.761461|2.973814|6.597976|4.612385|4.069429|4.487730|6.252041|9.062828|17.508154|8.867346|5.473681|4.501085|5.362054|7.320328|2.014826|0.054631|0.050647|0.057883|0.071121|0.076768|0.086010|0.086596|0.062508|0.063434|0.078490|0.086181|0.064146|0.054703|0.107670|0.092353|0.103983|0.164137|0.500000|
|1.932141|2.068651|2.449079|2.662161|0.067280|2.566888|2.137233|3.629454|4.435246|4.049348|6.685804|5.555792|4.954614|4.981764|3.181811|17.574744|2.428666|2.039876|3.336753|2.642175|5.650452|4.199302|3.968158|4.724145|7.175709|8.917198|17.574904|8.795518|7.042867|5.723960|6.555914|6.937052|1.866290|0.053058|0.048655|0.056271|0.066707|0.072759|0.072213|0.076455|0.055575|0.056924|0.069570|0.072117|0.056848|0.049018|0.096789|0.090303|0.112151|0.217281|0.303891|0.500000|
|2.239292|2.336145|2.841483|2.908676|0.071935|2.679244|2.248029|3.968805|4.847897|4.584255|7.864790|5.936796|5.072259|5.178392|3.383972|18.443988|2.485187|2.077685|3.425191|2.655813|5.340416|4.153858|3.802875|4.174490|5.376725|6.537090|7.498409|8.701163|17.550767|8.730458|6.307290|5.886308|2.065996|0.062728|0.055329|0.066043|0.079160|0.087362|0.071860|0.080496|0.057824|0.058797|0.073349|0.070717|0.056454|0.049197|0.099398|0.088640|0.099904|0.144398|0.147098|0.217721|0.500000|
|2.809943|2.935576|3.759860|3.721120|0.088451|3.298559|2.709647|4.876967|6.320800|6.458721|11.537537|7.431284|5.689601|5.979807|4.127824|21.605083|2.757279|2.274544|3.791804|2.832042|5.013859|3.945783|3.385487|3.413380|4.031334|5.094106|5.677338|8.634705|17.601541|8.747216|5.755886|5.976385|2.509522|0.078988|0.067494|0.083951|0.104732|0.120970|0.085173|0.100584|0.068484|0.069423|0.081299|0.076455|0.059236|0.052253|0.100569|0.081060|0.081927|0.103510|0.124713|0.143949|0.304305|0.500000|
|2.237237|2.258594|2.640577|2.617669|0.064051|2.545506|2.195222|3.946618|4.037596|3.765547|7.342015|4.122833|3.391357|3.802606|2.674986|15.313255|2.001291|1.729512|2.923760|2.203651|3.301123|2.756913|2.581228|2.786807|3.349327|3.765762|4.603594|5.620602|8.662078|17.552932|8.673010|5.659968|1.953383|0.061636|0.055827|0.068158|0.071173|0.083838|0.067213|0.079346|0.055384|0.058853|0.057660|0.056358|0.046116|0.041502|0.069671|0.063361|0.070717|0.095731|0.107052|0.142173|0.221763|0.190730|0.500000|
|2.761543|2.799893|3.354250|3.282233|0.077371|3.225072|2.716883|4.929238|5.009949|4.957242|10.865331|4.912386|3.747083|4.251876|3.118920|17.460397|2.188708|1.876335|3.202217|2.345241|3.352253|2.760668|2.483796|2.575299|3.032113|3.585368|4.418162|6.277951|8.819207|17.563271|8.870989|6.860060|2.329120|0.074763|0.067539|0.086391|0.087594|0.111869|0.082693|0.104876|0.066739|0.072422|0.062361|0.061071|0.048559|0.044050|0.071527|0.061198|0.064417|0.083149|0.106700|0.123139|0.176416|0.226896|0.302293|0.500000|
|2.006850|2.102542|2.435974|2.573792|0.063674|2.601284|2.197545|3.782468|4.040314|3.770548|7.004091|4.408530|3.588935|3.918728|2.710404|15.400721|2.035803|1.753720|2.945346|2.245848|3.553479|2.863573|2.688594|2.989464|3.800636|4.356615|6.324675|6.733775|6.684848|8.789942|17.518377|8.765173|1.847897|0.054268|0.050735|0.060036|0.064501|0.074786|0.071698|0.080995|0.055796|0.059846|0.057471|0.059000|0.047348|0.042249|0.070912|0.064960|0.075376|0.113213|0.156622|0.220236|0.172578|0.136582|0.216199|0.174302|0.500000|
|2.230267|2.319526|2.655395|2.771682|0.067278|2.911968|2.467600|4.273371|4.180243|3.933083|7.972283|4.124953|3.252659|3.700604|2.680446|15.385806|1.967951|1.709389|2.915242|2.162055|3.018246|2.484058|2.287829|2.441641|2.941081|3.401615|4.549882|5.589161|5.615564|8.687674|17.557485|8.706334|1.989300|0.059228|0.056362|0.068180|0.068408|0.083484|0.078845|0.094437|0.061233|0.068261|0.054926|0.056321|0.045005|0.040864|0.063555|0.056364|0.061893|0.084117|0.119650|0.135440|0.131206|0.127844|0.196755|0.218851|0.302860|0.500000|
|2.741673|3.022005|3.674106|4.134159|0.095466|4.413113|3.370468|5.597984|6.631531|7.197182|15.187313|7.047153|4.745764|5.246717|3.920839|20.866793|2.548261|2.142382|3.642154|2.641642|3.896636|3.046825|2.641839|2.701583|3.239744|4.095573|5.607613|8.705032|6.453572|6.917775|8.906836|17.682314|2.530792|0.071713|0.067585|0.082958|0.091431|0.116156|0.120002|0.150436|0.081804|0.090749|0.069994|0.073293|0.054720|0.049252|0.079021|0.064234|0.066233|0.087011|0.153437|0.139662|0.135318|0.156759|0.139202|0.195741|0.174373|0.219261|0.500000|
|2.219134|2.438744|2.876366|3.281908|0.080317|3.442392|2.739747|4.484419|5.342703|5.147014|9.051135|6.153931|4.649261|4.986333|3.494445|19.058234|2.455273|2.072254|3.471814|2.608313|4.183018|3.214012|2.852394|3.024367|3.787312|4.794629|7.506178|8.655314|5.625584|5.654836|8.675202|17.553522|2.139139|0.058896|0.055854|0.065497|0.074154|0.086441|0.099316|0.108026|0.069228|0.074557|0.067344|0.072753|0.054841|0.048645|0.080717|0.068378|0.074010|0.104534|0.239984|0.190146|0.132599|0.127023|0.124811|0.138537|0.214849|0.198104|0.302755|0.500000|
|7.023659|8.801362|6.705272|5.175816|0.158950|4.188196|4.717999|10.085603|5.412662|3.280762|5.793006|2.706797|2.662015|4.108241|3.686978|30.004740|3.150267|3.002401|5.901283|3.399669|2.250341|2.162879|1.882431|1.728635|1.771578|1.998449|2.001822|2.292847|2.251178|2.097835|1.965153|2.175188|17.559157|0.208001|0.176641|0.141894|0.206702|0.141925|0.099899|0.101703|0.139600|0.105988|0.084820|0.076949|0.064053|0.065428|0.064756|0.050231|0.043962|0.045606|0.054291|0.050857|0.057241|0.069575|0.053442|0.062895|0.049761|0.052869|0.066128|0.056474|0.500000|
|5.494406|8.650776|6.761942|6.550058|0.234541|5.486157|6.624944|12.109699|6.198176|3.556921|6.154192|2.886002|2.834245|4.457530|4.171810|35.836504|3.485296|3.314274|6.650996|3.656028|2.349026|2.231101|1.923236|1.766535|1.822737|2.077517|2.102140|2.400290|2.267069|2.112794|2.034965|2.311685|17.581488|0.140560|0.142033|0.122642|0.177904|0.137659|0.132716|0.121345|0.230069|0.138032|0.089096|0.086297|0.068403|0.070104|0.066775|0.051001|0.044718|0.046856|0.058141|0.052857|0.057236|0.068660|0.053163|0.062870|0.051464|0.054867|0.071024|0.060969|0.303033|0.500000|
|6.954556|8.841558|5.463234|4.637999|0.140069|4.344315|5.722511|12.884070|4.712915|2.948022|5.358630|2.435675|2.347000|3.532527|3.124419|24.743849|2.665209|2.577670|5.081014|2.974568|2.000036|1.901726|1.675003|1.561393|1.613828|1.813134|1.851509|2.111539|2.049062|1.961888|1.877777|2.072795|17.566896|0.168195|0.212052|0.142635|0.141958|0.123682|0.103876|0.104841|0.177512|0.131070|0.070271|0.067385|0.056342|0.058008|0.056040|0.044599|0.039940|0.042004|0.050907|0.047400|0.051928|0.061951|0.050005|0.059075|0.047496|0.051396|0.063726|0.054441|0.300766|0.302119|0.500000|
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