Version2.1
2021-01-09T21:45:12Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
21-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1cccc(c1)CN(c2ccc(cc2)CC(=O)N[C@@H](C)c3ccccc3)C(=O)COC C34680132
RHF
6-31G(d)
(6D,7F)
Cc1cccc(c1)CN(c2ccc(cc2)CC(=O)N[C@@H](C)c3ccccc3)C(=O)COC
C01[X(C27H30N2O3)]
180
C1
540
COCC(=O)N(c1ccc(cc1)CC(=O)N[C@H](c1ccccc1)C)Cc1cccc(c1)C
COCC(=O)N(c1ccc(cc1)CC(=O)N[C@H](c1ccccc1)C)Cc1cccc(c1)C
COCC(=O)N(Cc1cccc(C)c1)c2ccc(CC(=O)N[C@@H](C)c3ccccc3)cc2
InChIKey=CNRGNWBRCYSHNE-NRFANRHFSA-N
InChI=1S/C27H30N2O3/c1-20-8-7-9-23(16-20)18-29(27(31)19-32-3)25-14-12-22(13-15-25)17-26(30)28-21(2)24-10-5-4-6-11-24/h4-16,21H,17-19H2,1-3H3,(H,28,30)/t21-/m0/s1
InChI=1/C27H30N2O3/c1-20-8-7-9-23(16-20)18-29(27(31)19-32-3)25-14-12-22(13-15-25)17-26(30)28-21(2)24-10-5-4-6-11-24/h4-16,21H,17-19H2,1-3H3,(H,28,30)/t21-/m0/s1/f/h28H
Cc1cccc(c1)CN(c2ccc(cc2)CC(=O)N[C@@H](C)c3ccccc3)C(=O)COC
C01[X(C27H30N2O3)]
180
C01
540
COCC(=O)N(c1ccc(cc1)CC(=O)N[C@H](c1ccccc1)C)Cc1cccc(c1)C
COCC(=O)N([C]1[CH][CH][C]([CH][CH]1)CC(=O)N[C@H]([C]1[CH][CH][CH][CH][CH]1)C)C[C]1[CH][CH][CH][C]([CH]1)C
COCC(=O)N(C[C]1[CH][CH][CH][C](C)[CH]1)[C]2[CH][CH][C]([CH][CH]2)CC(=O)N[C@@H](C)[C]3[CH][CH][CH][CH][CH]3
InChIKey=CNRGNWBRCYSHNE-NRFANRHFSA-N
InChI=1S/C27H30N2O3/c1-20-8-7-9-23(16-20)18-29(27(31)19-32-3)25-14-12-22(13-15-25)17-26(30)28-21(2)24-10-5-4-6-11-24/h4-16,21H,17-19H2,1-3H3,(H,28,30)/t21-/m0/s1
InChI=1/C27H30N2O3/c1-20-8-7-9-23(16-20)18-29(27(31)19-32-3)25-14-12-22(13-15-25)17-26(30)28-21(2)24-10-5-4-6-11-24/h4-16,21H,17-19H2,1-3H3,(H,28,30)/t21-/m0/s1/f/h28H
2987.3106995830
-1373.4189134
1-A
21234.1904
115
425
540
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.13013 0.13362 0.13724 0.13844 0.13979 0.14280 0.20203 0.21285 0.22258 0.23140 0.23657 0.23806 0.25228 0.26230 0.26388 0.26985 0.27307 0.27567 0.28254 0.29174 0.29933 0.30530 0.30790 0.30843 0.31041 0.31505 0.31670 0.32087 0.32170 0.32541 0.32583 0.33637 0.33852 0.34338 0.34464 0.35105 0.36295 0.36376 0.36652 0.36892 0.37447 0.38053 0.39733 0.40111 0.41372 0.41935 0.42274 0.42733 0.43296 0.43828 0.44989 0.45849 0.46473 0.47587 0.48691 0.49618 0.50217 0.50682 0.50946 0.52291 0.52549 0.52978 0.53634 0.55571 0.55695 0.57999 0.59640 0.60029 0.62917 0.64754 0.66432 0.68894 0.70565 0.71492 0.71808 0.73073 0.73178 0.73486 0.74469 0.74707 0.75066 0.75199 0.75777 0.76078 0.76599 0.77113 0.77600 0.77826 0.78232 0.78433 0.78818 0.79283 0.79723 0.80781 0.81067 0.81553 0.81605 0.82172 0.82514 0.82913 0.83294 0.83470 0.83636 0.84003 0.84217 0.84779 0.85241 0.85788 0.86354 0.86812 0.87129 0.88870 0.89222 0.89865 0.90048 0.91012 0.91692 0.92519 0.93015 0.93588 0.93987 0.95310 0.95758 0.96227 0.96880 0.97354 0.98520 0.99188 0.99563 1.00564 1.00799 1.01668 1.02259 1.02881 1.03522 1.05714 1.06614 1.07415 1.08501 1.08744 1.09869 1.10034 1.10436 1.10573 1.10822 1.11195 1.11554 1.11715 1.12010 1.12270 1.12557 1.13323 1.13589 1.14082 1.14305 1.14713 1.15428 1.15827 1.16091 1.16642 1.17389 1.17719 1.18486 1.18701 1.19545 1.19943 1.20418 1.21102 1.21287 1.21821 1.22132 1.22635 1.22947 1.23045 1.23960 1.24449 1.24568 1.25127 1.25425 1.26130 1.27620 1.27670 1.28708 1.29434 1.30831 1.32200 1.32582 1.33098 1.33751 1.34245 1.35929 1.36547 1.37521 1.38095 1.38555 1.39966 1.40693 1.41342 1.42215 1.43150 1.43369 1.44095 1.44596 1.44791 1.45776 1.47427 1.48248 1.49713 1.50595 1.51943 1.51988 1.52542 1.54361 1.58393 1.60838 1.62380 1.63107 1.63657 1.64771 1.65385 1.66018 1.68271 1.68786 1.70227 1.70689 1.71072 1.72098 1.72214 1.73011 1.74872 1.75585 1.75862 1.76060 1.76687 1.76810 1.77265 1.77523 1.77849 1.78584 1.79018 1.79486 1.80314 1.81751 1.84395 1.85000 1.87929 1.88935 1.93698 1.94030 1.95766 1.99278 2.01141 2.04213 2.04683 2.06337 2.07791 2.07966 2.09553 2.10056 2.10459 2.11375 2.11459 2.12514 2.12670 2.13569 2.14116 2.15277 2.15502 2.15940 2.17377 2.18468 2.18666 2.18845 2.19644 2.20459 2.20874 2.21335 2.22106 2.22870 2.23948 2.24470 2.25484 2.26649 2.27613 2.28911 2.29451 2.29861 2.31768 2.32961 2.33796 2.34482 2.36367 2.36933 2.37531 2.38368 2.38959 2.39722 2.41066 2.41695 2.41984 2.44765 2.45330 2.45823 2.46316 2.47164 2.47479 2.47925 2.48271 2.48709 2.49026 2.49418 2.50414 2.51193 2.51563 2.51785 2.53614 2.55490 2.55650 2.57757 2.59077 2.60430 2.61880 2.62662 2.63397 2.63777 2.64097 2.64826 2.64939 2.65493 2.65791 2.66612 2.67518 2.67965 2.69467 2.69692 2.71075 2.73742 2.74512 2.74804 2.75305 2.78426 2.79317 2.80594 2.81582 2.83711 2.85193 2.86576 2.88688 2.90723 2.93117 2.93329 2.95092 2.95756 2.96738 2.99177 3.00200 3.00691 3.00920 3.02674 3.05048 3.05375 3.07447 3.08484 3.10091 3.11017 3.11577 3.12472 3.13319 3.13571 3.14609 3.16659 3.17018 3.17858 3.18942 3.20218 3.23128 3.24111 3.26114 3.26406 3.27529 3.32107 3.33015 3.39124 3.39686 3.45217 3.46443 3.47591 3.50637 3.57514 3.66563 3.82195 3.82304 3.84511 4.43177 4.44284 4.52257 4.52369 4.53289 4.53518 4.54184 4.54420 4.55104 4.57034 4.58711 4.60543 4.61467 4.64752 4.66251 4.68586 4.69501 4.72467 4.74639 4.75991 4.77386 4.79801 4.81885 4.82364 4.89057 4.95096 4.96661 5.01882 5.02546 5.14886 5.16639 5.21796
11.96094
-0.9910 -1.8243 5.6322
6.0026
|XX|YY|ZZ|XY|XZ|YZ|
-171.7185 -194.9820 -185.6138 28.6430 -0.7803 -0.2231
|XX|YY|ZZ|XY|XZ|YZ|
12.3862 -10.8772 -1.5091 28.6430 -0.7803 -0.2231
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-135.0687 -47.7693 50.9834 14.2604 31.4607 79.0354 -39.9609 25.3957 39.9609 -55.2123
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-20434.8866 -4476.0881 -3303.5252 323.0272 -153.2322 220.5861 55.7983 163.7293 -30.6694 -4018.4409 -3926.6424 -1298.8263 198.8762 -103.5324 56.6718
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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
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4.4600 9.0111 16.2161 26.0820 34.1842 37.6353 39.2753 40.9875 51.6379 58.5765 72.5311 82.2188 88.5016 94.5116 126.3127 136.1232 154.5119 178.2784 192.1120 205.2454 229.0264 240.6435 244.0041 249.4412 253.2652 276.2685 288.3710 317.8379 340.0843 352.4324 356.9928 399.6305 412.3846 433.0721 445.3870 455.6081 461.5482 466.5202 478.6375 483.9485 553.9179 557.5437 561.1043 572.6884 600.7347 604.1425 631.7489 644.4007 661.3307 679.5374 691.8821 707.7658 754.2757 768.7310 783.4141 784.8465 800.9845 809.8498 847.1043 859.1338 873.2613 881.2614 916.9597 946.1616 955.9903 960.3360 972.5159 974.6970 988.0157 999.1529 1029.2851 1037.1503 1044.2315 1073.3921 1078.6727 1087.0984 1090.0702 1102.2012 1103.1876 1103.2830 1108.6973 1118.6472 1121.5776 1126.7875 1127.3700 1138.4940 1142.9069 1148.0537 1173.5986 1179.1438 1198.8183 1202.5942 1209.4576 1219.8950 1223.7433 1236.4703 1241.9208 1261.6659 1286.3392 1294.2393 1298.9059 1304.7976 1308.4756 1316.8483 1318.7900 1322.8366 1323.6664 1343.4799 1348.4713 1371.1346 1385.0374 1399.7708 1413.5080 1425.3540 1452.8389 1461.4790 1464.9140 1483.4561 1504.3718 1511.2215 1519.9654 1527.8144 1561.6300 1567.7960 1583.3046 1598.1183 1607.5403 1621.3381 1629.2534 1631.1899 1631.3961 1633.1053 1642.1885 1646.2326 1649.5505 1650.3210 1654.9326 1667.1402 1671.5213 1675.0854 1691.5947 1698.6137 1773.1589 1784.7085 1790.9122 1813.2921 1815.7764 1821.2537 1945.4442 1982.6473 3158.2924 3176.9280 3204.7219 3215.3233 3221.8020 3233.9236 3235.4335 3241.7175 3254.8432 3257.7867 3280.0122 3281.5328 3286.3061 3289.7600 3310.8753 3315.9284 3334.7047 3351.9551 3352.3271 3354.8912 3357.1401 3367.3803 3372.7580 3375.3091 3376.5253 3388.1625 3391.2706 3399.8416 3418.0664 3879.9999
5.6841 5.5441 4.1364 3.8237 4.1158 3.6137 1.1437 3.5090 4.6687 5.2479 4.9874 3.7978 3.3386 4.7068 4.2796 2.5498 4.8416 4.1367 3.7964 4.3609 4.3766 3.2310 3.2443 2.1273 1.7953 1.2411 4.4530 3.5133 3.4730 3.8511 3.5731 3.6524 3.4188 3.8623 2.0611 2.8083 2.9811 1.6272 4.6238 2.7400 3.1077 4.1382 4.4846 3.3482 3.2502 3.3839 3.8945 3.5593 3.9105 6.1403 5.2213 5.2268 4.8417 2.7182 2.0134 3.4214 4.7687 3.8198 3.7786 1.7477 2.6849 1.5772 2.5842 1.5213 2.6069 1.2490 2.0953 2.4050 2.0965 1.7513 1.3580 1.5555 1.8899 2.5607 3.5853 2.1213 3.0862 2.0020 1.8650 1.5397 1.3883 2.9914 1.4563 1.6665 1.7187 2.0435 1.7739 2.7842 1.5377 1.7841 2.6233 2.3060 1.6430 2.2262 2.2384 2.2727 2.3533 2.1265 1.5487 2.3710 1.2757 1.1657 2.0134 1.2900 1.9159 1.9050 1.6038 1.7936 1.8308 3.2071 2.6111 3.5859 1.6333 1.1021 1.5189 1.3054 1.5369 1.4101 1.5150 1.2683 1.4374 1.6278 1.2653 1.2519 2.4064 2.0508 1.7110 2.0508 1.0913 1.1279 1.0728 1.0999 1.2527 1.0478 1.1008 1.0475 1.1007 1.9769 2.1473 1.1240 2.0157 2.2083 6.2241 5.1513 5.2073 5.2642 5.3489 5.4591 8.9284 12.5572 1.0641 1.0417 1.0375 1.0376 1.1056 1.0914 1.0637 1.0665 1.0887 1.1025 1.1013 1.1024 1.1003 1.1036 1.1018 1.0982 1.0909 1.0865 1.0888 1.0912 1.0892 1.0925 1.0932 1.0908 1.0958 1.0990 1.0954 1.0946 1.0944 1.0789
0.0001 0.0003 0.0006 0.0015 0.0028 0.0030 0.0010 0.0035 0.0073 0.0106 0.0155 0.0151 0.0154 0.0248 0.0402 0.0278 0.0681 0.0775 0.0826 0.1082 0.1353 0.1102 0.1138 0.0780 0.0678 0.0558 0.2182 0.2091 0.2367 0.2818 0.2683 0.3437 0.3426 0.4268 0.2409 0.3435 0.3742 0.2087 0.6241 0.3781 0.5618 0.7579 0.8319 0.6470 0.6911 0.7277 0.9158 0.8708 1.0077 1.6706 1.4726 1.5427 1.6230 0.9464 0.7281 1.2417 1.8026 1.4761 1.5975 0.7601 1.2063 0.7217 1.2802 0.8024 1.4037 0.6787 1.1676 1.3462 1.2058 1.0301 0.8476 0.9859 1.2142 1.7383 2.4578 1.4770 2.1607 1.4330 1.3373 1.1043 1.0054 2.2056 1.0793 1.2466 1.2870 1.5606 1.3652 2.1621 1.2479 1.4615 2.2213 1.9649 1.4160 1.9519 1.9750 2.0472 2.1385 1.9944 1.5099 2.3400 1.2681 1.1693 2.0310 1.3180 1.9632 1.9641 1.6556 1.9073 1.9615 3.5524 2.9512 4.1396 1.9227 1.3192 1.8889 1.6428 1.9432 1.8283 2.0201 1.7066 1.9566 2.2386 1.8180 1.8130 3.5543 3.0859 2.6051 3.1763 1.7067 1.7682 1.6822 1.7283 1.9904 1.6731 1.7647 1.6808 1.7761 3.2373 3.5348 1.8581 3.3984 3.7540 11.5298 9.6673 9.8404 10.1980 10.3906 10.6688 19.9096 29.0827 6.2534 6.1948 6.2781 6.3204 6.7614 6.7250 6.5606 6.6035 6.7953 6.8938 6.9810 6.9942 7.0014 7.0373 7.1161 7.1142 7.1472 7.1922 7.2094 7.2361 7.2329 7.2986 7.3266 7.3221 7.3605 7.4331 7.4225 7.4543 7.5332 9.5697
0.3697 0.5819 0.1387 0.6631 0.4350 1.0772 0.5354 1.4016 2.0577 3.0660 11.6206 1.1154 2.5683 1.4400 1.2718 2.0860 1.2130 1.6691 9.3068 2.2608 2.2469 1.6958 7.0343 3.1174 3.6565 2.0631 8.6393 0.6242 1.1829 4.0121 3.9289 1.0852 14.7052 6.8189 45.1876 2.3034 0.6647 54.1290 1.5443 4.0821 6.1306 6.3648 1.1595 3.0737 30.5198 7.3925 6.0458 6.9237 14.3041 0.3423 2.2840 6.7628 9.5616 2.3565 7.0453 66.0276 1.4459 3.1363 1.2822 38.4299 9.3574 26.8680 25.6407 7.7657 8.4708 0.0263 9.4547 2.3668 2.6756 3.3729 2.0815 2.6218 6.9671 1.9183 3.0548 0.5720 0.4001 3.4198 34.9072 15.2143 0.1856 9.6471 10.6433 2.8087 3.2974 0.4296 1.9982 47.7194 3.2632 4.0996 7.5074 1.0796 2.2416 2.4231 9.5644 21.7938 22.7998 27.7443 3.6617 129.9233 4.7400 0.1821 52.2121 9.3182 24.9895 22.9616 0.5063 3.1512 344.5720 30.3622 39.1398 57.4289 75.5963 18.0876 4.7819 9.1280 8.9327 32.6006 97.0430 17.6498 17.1643 141.3562 14.5807 0.6253 2.8190 17.5844 29.5643 11.6758 34.0001 11.0084 18.7781 8.5557 13.0585 4.5915 0.2391 6.0016 36.9245 18.5262 76.5031 0.5433 405.3962 159.0567 1.1376 2.5840 7.4580 1.2597 22.9759 13.2965 301.3906 346.9284 34.5132 61.4524 40.0575 30.5716 72.9504 39.7577 22.6254 27.4305 2.8955 27.4006 40.4157 22.2125 18.2708 10.7054 22.7148 45.7773 22.6400 5.6227 9.1701 23.7611 0.7429 15.9775 27.2763 5.4148 45.7795 21.1855 10.9148 5.7354 5.3673 27.5335
1.3720 0.9614 2.0535 8.6322 2.3026 1.9352 0.0655 1.2287 2.3463 2.5959 0.5745 3.6357 2.0466 2.0661 0.7014 0.9453 0.8657 5.6776 1.0721 2.3435 1.5243 2.5604 0.8387 2.0135 2.2966 0.4686 2.9823 0.5975 1.2777 0.6471 0.7635 0.8456 1.2616 0.5918 0.7443 0.9956 0.2756 1.8985 1.9502 0.2511 2.4814 3.6313 3.2000 1.1463 0.4694 1.4564 1.2997 3.8466 1.9528 5.4575 7.1772 7.6101 0.7816 0.1317 0.8142 0.8764 11.9379 3.8901 1.2758 0.6075 16.1272 5.8290 15.5207 3.3911 3.2718 2.5470 5.3990 4.7289 1.4720 1.7091 1.0723 1.1955 2.1675 8.2097 19.0499 14.1475 11.4682 12.3796 3.6505 1.3785 1.2081 1.5103 3.0062 5.1820 4.1587 0.5428 3.2925 15.5263 0.4403 1.2696 4.8297 1.2444 4.8835 6.5690 1.9358 3.1868 12.9446 4.1918 5.5567 8.2877 6.6605 5.1464 14.5967 2.2522 3.6271 8.0980 0.7588 2.0447 4.0024 6.5098 5.7937 4.8893 3.7525 14.4403 11.9467 0.9428 3.2143 3.1076 3.9198 5.3167 4.0803 13.9497 0.6876 15.3580 0.6260 5.8896 9.8142 0.8425 18.9136 16.5231 15.5388 13.5028 8.6894 22.0943 6.8677 14.7257 8.7023 5.3251 1.4922 10.5391 2.9162 4.9653 4.7234 8.2675 16.7073 23.4660 17.9346 104.9216 3.0801 13.3070 13.6391 120.0286 165.3332 96.6542 43.9933 52.1412 78.7276 112.6492 37.4107 104.7043 48.6453 55.4989 58.3421 79.9102 73.0361 120.2169 61.0442 14.0736 80.2603 79.3275 84.6172 87.4301 103.3970 48.7024 19.9409 262.9229 94.1509 138.4181 74.7297 24.9717
0.7262 0.7445 0.7452 0.7500 0.7497 0.7500 0.7400 0.7271 0.7404 0.7500 0.5240 0.7468 0.7027 0.7445 0.7004 0.7493 0.5421 0.6959 0.4654 0.7173 0.2708 0.7015 0.6111 0.7497 0.7400 0.1686 0.3062 0.7324 0.5355 0.2290 0.6433 0.5737 0.3494 0.1589 0.6155 0.6894 0.7474 0.4884 0.1949 0.7407 0.4026 0.3399 0.4344 0.6239 0.7247 0.6621 0.5176 0.5976 0.1743 0.6550 0.3686 0.4029 0.3102 0.5459 0.7321 0.2018 0.1572 0.3667 0.6891 0.6832 0.1626 0.2061 0.1333 0.3316 0.5998 0.7490 0.2129 0.5993 0.3829 0.7302 0.6461 0.7078 0.1694 0.1227 0.0819 0.0861 0.1334 0.1832 0.2718 0.4231 0.2978 0.2682 0.3397 0.0818 0.0646 0.5949 0.7489 0.2190 0.6904 0.6365 0.6593 0.6911 0.4589 0.5434 0.3507 0.1539 0.1198 0.7256 0.6956 0.5897 0.7494 0.7181 0.1542 0.7491 0.1240 0.2064 0.4679 0.3206 0.2713 0.7258 0.0353 0.2471 0.5575 0.7029 0.2633 0.5273 0.5703 0.7460 0.4676 0.6514 0.6662 0.2391 0.6555 0.4700 0.6947 0.6557 0.7322 0.7008 0.7413 0.6943 0.7342 0.7497 0.7430 0.7470 0.7489 0.7495 0.6641 0.6937 0.4715 0.7498 0.6615 0.1875 0.6355 0.7455 0.6443 0.6207 0.7500 0.4747 0.4411 0.2613 0.2251 0.0372 0.0432 0.0238 0.7500 0.4860 0.0977 0.0429 0.4640 0.7482 0.6332 0.7380 0.5814 0.4761 0.5924 0.4638 0.2930 0.6508 0.5402 0.3691 0.7498 0.5835 0.3650 0.5083 0.7391 0.1079 0.1508 0.1687 0.2222 0.1360
0.8414 0.8535 0.8540 0.8571 0.8569 0.8571 0.8505 0.8420 0.8509 0.8571 0.6877 0.8551 0.8254 0.8536 0.8238 0.8567 0.7031 0.8207 0.6352 0.8354 0.4262 0.8246 0.7586 0.8569 0.8506 0.2886 0.4689 0.8455 0.6975 0.3726 0.7829 0.7291 0.5178 0.2743 0.7620 0.8162 0.8554 0.6562 0.3262 0.8510 0.5741 0.5073 0.6057 0.7684 0.8404 0.7967 0.6821 0.7481 0.2968 0.7916 0.5387 0.5744 0.4735 0.7063 0.8453 0.3358 0.2717 0.5366 0.8159 0.8118 0.2797 0.3417 0.2352 0.4981 0.7498 0.8565 0.3511 0.7495 0.5538 0.8440 0.7850 0.8289 0.2898 0.2186 0.1515 0.1586 0.2353 0.3097 0.4274 0.5946 0.4590 0.4229 0.5072 0.1512 0.1214 0.7460 0.8564 0.3594 0.8169 0.7779 0.7947 0.8174 0.6291 0.7042 0.5193 0.2667 0.2140 0.8410 0.8205 0.7419 0.8567 0.8359 0.2671 0.8565 0.2206 0.3421 0.6375 0.4855 0.4268 0.8411 0.0682 0.3962 0.7159 0.8256 0.4168 0.6905 0.7264 0.8546 0.6372 0.7889 0.7996 0.3860 0.7919 0.6395 0.8198 0.7921 0.8454 0.8241 0.8514 0.8195 0.8468 0.8569 0.8526 0.8552 0.8564 0.8568 0.7982 0.8192 0.6408 0.8570 0.7963 0.3158 0.7772 0.8542 0.7837 0.7660 0.8571 0.6438 0.6122 0.4143 0.3675 0.0718 0.0828 0.0465 0.8571 0.6541 0.1780 0.0822 0.6339 0.8560 0.7754 0.8492 0.7353 0.6451 0.7440 0.6337 0.4533 0.7885 0.7015 0.5392 0.8570 0.7370 0.5348 0.6740 0.8500 0.1948 0.2621 0.2887 0.3637 0.2394
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
6 6 6 6 6 6 6 6 7 6 6 6 6 6 6 6 6 8 7 6 1 6 6 6 6 6 6 6 6 8 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
10004.6326 32285.9805 33709.1990
0.99997 0.00477 -0.00559 -0.00477 0.99999 0.00100 0.00560 -0.00098 0.99998
1
0.00866 0.00268 0.00257
0.18039 0.05590 0.05354
6.42 12.96 23.33 37.53 49.18 54.15 56.51 58.97 74.30 84.28 104.36 118.29 127.33 135.98 181.74 195.85 222.31 256.50 276.41 295.30 329.52 346.23 351.07 358.89 364.39 397.49 414.90 457.30 489.31 507.07 513.63 574.98 593.33 623.09 640.81 655.52 664.06 671.22 688.65 696.29 796.96 802.18 807.30 823.97 864.32 869.23 908.95 927.15 951.51 977.70 995.46 1018.32 1085.23 1106.03 1127.16 1129.22 1152.44 1165.19 1218.79 1236.10 1256.43 1267.94 1319.30 1361.32 1375.46 1381.71 1399.23 1402.37 1421.53 1437.56 1480.91 1492.23 1502.42 1544.37 1551.97 1564.09 1568.37 1585.82 1587.24 1587.38 1595.17 1609.48 1613.70 1621.20 1622.03 1638.04 1644.39 1651.79 1688.55 1696.52 1724.83 1730.26 1740.14 1755.16 1760.69 1779.00 1786.85 1815.26 1850.76 1862.12 1868.84 1877.31 1882.60 1894.65 1897.44 1903.27 1904.46 1932.97 1940.15 1972.76 1992.76 2013.96 2033.72 2050.77 2090.31 2102.74 2107.68 2134.36 2164.46 2174.31 2186.89 2198.18 2246.84 2255.71 2278.02 2299.34 2312.89 2332.74 2344.13 2346.92 2347.22 2349.67 2362.74 2368.56 2373.34 2374.44 2381.08 2398.64 2404.95 2410.07 2433.83 2443.93 2551.18 2567.80 2576.72 2608.92 2612.50 2620.38 2799.06 2852.59 4544.08 4570.89 4610.88 4626.13 4635.45 4652.89 4655.07 4664.11 4682.99 4687.23 4719.21 4721.39 4728.26 4733.23 4763.61 4770.88 4797.90 4822.72 4823.25 4826.94 4830.18 4844.91 4852.65 4856.32 4858.07 4874.81 4879.28 4891.61 4917.84 5582.45
0.557280
0.586631
0.587575
0.488865
-1372.861633
-1372.832282
-1372.831338
-1372.930048
3.310750D-04
MUNgauss
RevisionA2.0
retrievium
09-Jan-2021
DUDE Cc1cccc(c1)CN(c2ccc(cc2)CC(=O)N[C@@H](C)c3ccccc3)C(=O)COC C34680132
RHF
6-31G(d)
(6D,10F)
C1
430.225643
|X|Y|Z|
124.069262 57.635118 50.191397
71.065730
24
|36.858105|
|12.606945|36.858105|
|7.553299|13.652923|36.858105|
|5.024720|7.913819|13.822366|36.858105|
|4.425707|6.819804|7.918787|13.693480|36.858105|
|4.990954|7.845186|6.847845|7.934638|13.777412|36.858105|
|7.548228|13.772710|7.984951|6.927341|7.963583|13.654312|36.858105|
|3.795840|5.019004|4.425582|4.979329|7.442564|12.498741|7.619448|36.858105|
|3.018223|3.836637|3.687323|4.395427|6.472975|7.504977|5.014080|13.073045|53.358707|
|2.670574|3.286664|3.214452|3.788393|5.147966|5.511029|4.070174|7.706217|18.126391|36.858105|
|2.255753|2.668280|2.608326|2.985365|3.777536|3.990450|3.192902|5.287021|10.585279|13.732854|36.858105|
|2.036613|2.358764|2.323652|2.620898|3.169609|3.275199|2.737344|4.011898|6.979406|7.930652|13.768390|36.858105|
|2.081138|2.407291|2.391981|2.693037|3.196334|3.246608|2.749304|3.768953|6.124823|6.794492|7.883113|13.722745|36.858105|
|2.397465|2.838030|2.838255|3.244607|3.917919|3.936856|3.261181|4.430003|6.977469|7.909514|6.896009|7.999603|13.721368|36.858105|
|2.781187|3.436002|3.417754|4.040102|5.312978|5.425856|4.131948|6.379204|10.601820|13.719474|7.972281|6.919854|7.900079|13.765616|36.858105|
|1.832243|2.068194|2.063341|2.277952|2.595854|2.613483|2.298881|2.917876|4.508329|4.407922|4.996155|7.515435|12.549103|7.546200|5.009442|36.858105|
|1.832082|2.033168|1.999022|2.154562|2.415236|2.481975|2.248641|2.740329|4.015830|3.747584|4.019292|5.321810|7.574033|6.142969|4.339518|12.511580|36.858105|
|1.858981|2.050298|2.026770|2.168160|2.385636|2.429152|2.232185|2.600443|3.717531|3.371507|3.427768|4.222280|5.834764|5.587054|4.048468|7.989387|15.840999|73.516695|
|1.760217|1.929913|1.868239|1.986945|2.228715|2.340372|2.149259|2.633070|3.808410|3.459818|3.821380|4.928194|5.958522|4.826876|3.769843|7.831588|14.083363|15.079054|53.358707|
|1.733699|1.866431|1.786632|1.863634|2.059173|2.187214|2.062589|2.425650|3.382042|2.942493|3.123639|3.711355|4.271782|3.850475|3.201478|4.996570|7.739265|12.128963|17.721071|36.858105|
|1.874845|2.015962|1.919836|1.989985|2.192052|2.341521|2.226525|2.569156|3.509629|3.042175|3.111960|3.597890|4.253327|4.092821|3.411930|4.725475|7.301515|13.119062|12.557529|17.597420|0.500000|
|1.553442|1.655353|1.600648|1.663324|1.805979|1.887892|1.795524|2.047080|2.855264|2.432693|2.566053|3.008151|3.429056|3.133370|2.640357|4.162650|5.979563|10.536377|10.500462|12.444188|0.248583|36.858105|
|1.701104|1.816075|1.715551|1.774906|1.968292|2.127118|2.024064|2.400596|3.314222|2.811961|3.027852|3.468362|3.686276|3.323660|2.925611|3.979823|5.168846|8.022654|10.655312|12.537899|0.248967|7.510070|36.858105|
|1.817193|1.919894|1.783527|1.819927|2.015048|2.220247|2.151993|2.509684|3.358052|2.775756|2.901683|3.162307|3.307702|3.133013|2.874002|3.356053|4.152238|6.792354|7.410311|7.548698|0.206017|5.308191|13.723909|36.858105|
|1.738608|1.818512|1.678453|1.701619|1.879142|2.083670|2.038681|2.366122|3.146619|2.527574|2.657592|2.812411|2.825013|2.676357|2.537471|2.810311|3.268811|5.352778|5.561168|5.005439|0.133830|4.005512|7.890872|13.734987|36.858105|
|1.577564|1.653781|1.540622|1.572002|1.735082|1.903270|1.845671|2.165713|2.940421|2.357074|2.542714|2.711450|2.657571|2.452406|2.321643|2.681502|3.030009|4.871743|5.187738|4.415499|0.111093|3.734302|6.815777|7.933484|13.768807|36.858105|
|1.499575|1.585801|1.495868|1.542422|1.704786|1.843605|1.762974|2.094867|2.911635|2.379703|2.627765|2.898617|2.842660|2.540321|2.348499|2.969225|3.363734|5.267977|6.005566|4.996057|0.116548|4.305014|7.888240|6.894187|7.960647|13.738761|36.858105|
|1.548836|1.651219|1.568311|1.628232|1.803417|1.935265|1.834075|2.191226|3.074344|2.580850|2.859495|3.281404|3.331459|2.917676|2.605334|3.631481|4.345647|6.615349|8.553138|7.505578|0.155429|6.069691|13.674934|7.973558|6.892838|7.932461|13.764895|36.858105|
|2.718261|3.380018|3.349821|4.019185|5.549447|5.745927|4.160733|7.653983|18.813640|7.850534|6.357045|4.397613|3.750996|4.012067|5.341565|2.900469|2.550732|4.199050|3.314315|2.167341|0.061504|1.870515|2.139089|2.147811|2.046629|1.952325|1.946381|2.031269|36.858105|
|2.352947|2.852156|2.895640|3.470368|4.490859|4.365104|3.350493|5.313898|11.489150|6.954503|6.582743|4.657396|3.846864|3.928204|4.901497|3.000434|2.559735|4.173962|3.304502|2.126845|0.059565|1.853140|2.085383|2.055115|1.954550|1.890445|1.914555|2.007131|15.988880|73.516695|
|2.880887|3.547286|3.451032|3.985023|5.197613|5.586386|4.335486|6.697697|10.514732|5.018737|4.315690|3.293856|2.912846|3.110387|3.928608|2.368363|2.149901|3.592851|2.834867|1.903204|0.054160|1.663350|1.903960|1.941777|1.883807|1.799555|1.769905|1.816607|12.470036|14.258440|36.858105|
|2.482624|2.958517|2.969771|3.409173|4.119685|4.110259|3.395525|4.535145|7.160066|3.973312|3.654231|2.913492|2.577340|2.686918|3.236859|2.152292|1.941044|3.247771|2.559501|1.717577|0.048449|1.523438|1.716715|1.734031|1.690909|1.636483|1.622429|1.659408|8.044964|12.957921|13.803968|73.516695|
|2.441482|2.826987|2.812911|3.101539|3.540645|3.580227|3.153547|3.769067|5.429377|3.146936|2.922228|2.421244|2.184552|2.277038|2.679718|1.868423|1.715314|2.894601|2.278631|1.552136|0.043840|1.388697|1.561253|1.589046|1.564652|1.516577|1.492834|1.513197|5.216806|8.456447|8.204690|24.313596|36.858105|
|17.544565|8.845161|6.689497|4.595130|3.969350|4.292044|5.903154|3.359742|3.743261|2.511031|2.136508|1.962648|2.036369|2.356326|2.678217|1.814574|1.832214|3.345513|2.384350|1.737556|0.052541|1.567260|1.690750|1.804866|1.714644|1.549496|1.475132|1.531177|2.465252|3.859271|2.546594|3.954695|2.171176|0.500000|
|17.579792|8.830504|5.565178|4.174415|3.960994|4.732255|7.238103|3.837453|4.075836|2.647879|2.259195|2.037298|2.066985|2.356391|2.720967|1.821216|1.835782|3.294287|2.430302|1.773267|0.053307|1.580740|1.760848|1.904681|1.838093|1.658983|1.561180|1.601113|2.677712|4.101516|2.853536|4.337886|2.410152|0.301812|0.500000|
|17.546773|8.841708|6.749237|4.612197|3.966025|4.271809|5.858764|3.340180|3.733104|2.416248|2.071392|1.872037|1.897857|2.155470|2.478496|1.682881|1.672288|3.007897|2.191186|1.582474|0.047139|1.429617|1.557176|1.654134|1.593835|1.460207|1.392020|1.431389|2.548233|3.960570|2.760916|4.326372|2.447143|0.302323|0.301720|0.500000|
|7.011373|8.888848|17.697951|8.944299|5.637492|4.937450|5.663341|3.540329|4.170323|2.743630|2.288745|2.075629|2.146670|2.511540|2.924220|1.888454|1.839295|3.339481|2.340840|1.655110|0.049323|1.500443|1.586679|1.646085|1.552719|1.429891|1.390099|1.455493|2.848632|4.495198|2.943126|4.657377|2.527986|0.189192|0.140461|0.192538|0.500000|
|4.096334|5.634495|8.945753|17.713630|8.917125|5.650386|4.979852|4.059514|5.229416|3.437729|2.784162|2.487563|2.570316|3.061732|3.685329|2.206614|2.068895|3.717054|2.576887|1.768010|0.052150|1.595539|1.672675|1.697938|1.585824|1.475369|1.458378|1.543508|3.656099|5.862934|3.578769|5.706758|2.929028|0.108100|0.096000|0.108650|0.215902|0.500000|
|3.541841|4.925627|5.647104|8.913850|17.732716|8.908350|5.647113|6.834997|9.981288|5.943241|4.273234|3.525876|3.517678|4.302306|5.970322|2.803732|2.531926|4.398207|3.145206|2.094441|0.061308|1.838124|1.989139|2.005452|1.863675|1.736838|1.726065|1.835801|6.596160|9.777896|5.555502|8.002574|3.674717|0.090435|0.090193|0.090350|0.124280|0.215865|0.500000|
|7.016000|8.955350|5.664087|4.976483|5.660313|8.911383|17.671055|7.161302|6.319407|3.834240|3.103153|2.672723|2.659279|3.086535|3.811355|2.240865|2.224097|3.904561|2.946770|2.105165|0.063208|1.821503|2.100517|2.273060|2.177787|1.956305|1.843116|1.899220|3.850669|5.546454|4.059627|5.670314|3.008054|0.153368|0.223250|0.151673|0.124344|0.107917|0.124157|0.500000|
|3.729877|4.697854|4.014633|4.295194|5.818861|8.922032|6.984049|17.580640|12.426064|5.829783|4.571083|3.527513|3.238281|3.619084|4.773784|2.589342|2.454785|4.127943|3.280373|2.250549|0.065613|1.913084|2.276014|2.404860|2.321835|2.141409|2.049615|2.104897|7.068844|8.773210|7.499760|8.665440|4.185363|0.089704|0.108019|0.093033|0.091249|0.099022|0.148028|0.203571|0.500000|
|3.690297|4.656958|4.011225|4.319738|5.886017|8.919824|6.858201|17.615872|12.649119|7.667250|5.403293|4.263316|4.110488|4.913148|6.951818|3.160989|3.049435|5.137476|4.024197|2.746321|0.081998|2.268007|2.725362|2.895200|2.694647|2.414913|2.314205|2.436077|5.753709|7.888681|4.961922|6.518757|3.140734|0.093097|0.106140|0.088345|0.091182|0.099749|0.150790|0.196792|0.306907|0.500000|
|2.145747|2.511162|2.442713|2.768018|3.459068|3.681681|2.995843|4.909965|9.705402|8.923439|17.774235|8.942152|5.632638|4.968481|5.662340|4.084108|3.393234|5.198822|4.546320|2.801812|0.076593|2.340783|2.799162|2.703813|2.549324|2.487449|2.563073|2.717012|6.789046|13.160166|4.664267|7.156660|3.173508|0.055992|0.060044|0.055340|0.059874|0.071900|0.107677|0.081838|0.126194|0.133852|0.500000|
|1.837972|2.093985|2.061628|2.296359|2.714618|2.800226|2.397924|3.371736|5.673192|5.655189|8.973556|17.698049|8.906709|5.665595|4.974953|6.955822|4.991894|6.918075|6.675777|3.656802|0.094820|3.018765|3.495109|3.105924|2.805987|2.789522|3.063906|3.461262|3.802225|7.333692|2.965695|4.799138|2.274068|0.049265|0.051268|0.047335|0.051737|0.061045|0.083007|0.065653|0.085438|0.098389|0.217323|0.500000|
|2.383645|2.787324|2.815107|3.172957|3.668136|3.621539|3.109807|3.835547|5.669430|5.640301|4.964017|5.670279|8.921476|17.717458|8.944167|7.012326|6.425669|11.759064|6.454881|3.914624|0.119399|3.263297|3.249322|3.062634|2.580998|2.343210|2.422858|2.805340|3.372934|5.849947|2.733497|4.256526|2.069723|0.066263|0.064632|0.059352|0.070141|0.084116|0.109032|0.081442|0.088506|0.118083|0.107788|0.124285|0.500000|
|3.204909|4.108438|4.142851|5.011767|6.759431|6.677539|4.938318|6.813579|9.717053|8.904446|5.657915|4.978572|5.642439|8.960727|17.744428|4.096984|3.749388|6.537481|4.464912|2.904797|0.087626|2.444312|2.659982|2.665499|2.369102|2.149388|2.146136|2.357414|4.991787|7.841800|3.897511|5.665738|2.683209|0.086075|0.085503|0.078032|0.096129|0.123407|0.201344|0.120873|0.136552|0.202061|0.124247|0.107935|0.217061|0.500000|
|1.787128|2.017653|2.045408|2.271802|2.548542|2.502875|2.205911|2.711313|4.171096|3.964477|4.281060|5.842064|8.860203|6.791673|4.623611|17.600600|9.049357|13.523313|7.930434|4.189090|0.113076|3.746386|3.350981|2.891163|2.456758|2.346976|2.573103|3.082452|2.730590|5.064405|2.247920|3.673277|1.800193|0.049457|0.048889|0.045775|0.052403|0.062041|0.076965|0.059034|0.066719|0.080139|0.099183|0.150420|0.194261|0.109307|0.500000|
|1.692875|1.896592|1.888047|2.075599|2.356953|2.380435|2.105124|2.680530|4.174779|3.965563|4.764249|7.278652|8.879096|5.587877|4.182029|17.565171|8.849347|10.643536|10.005181|4.707389|0.117113|4.042001|3.939306|3.247077|2.780888|2.736255|3.114392|3.810144|2.766548|5.178780|2.276350|3.729347|1.825507|0.046360|0.046922|0.043520|0.048205|0.056013|0.070776|0.057375|0.067426|0.079633|0.113566|0.223129|0.140777|0.096293|0.301934|0.500000|
|1.747291|1.922706|1.854997|1.980722|2.245802|2.374339|2.162363|2.731917|4.019002|3.675590|4.268375|5.673722|6.245003|4.743884|3.822674|7.537068|9.445463|10.918501|26.071930|9.011268|0.189345|5.946671|7.661988|5.394282|4.249186|4.111961|4.897824|6.931321|2.583759|4.608401|2.194344|3.522233|1.754744|0.047879|0.049399|0.044527|0.047237|0.052288|0.065051|0.060750|0.070023|0.084904|0.104859|0.165489|0.121974|0.090476|0.150011|0.221134|0.500000|
|1.523496|1.605510|1.544246|1.588189|1.710624|1.796645|1.731870|1.933357|2.656049|2.220486|2.309698|2.632181|2.945505|2.770449|2.399397|3.410745|4.600107|8.414153|7.614994|8.819665|0.214465|17.553825|6.869387|5.408190|4.142565|3.788541|4.199951|5.540262|1.744527|3.051514|1.571298|2.559763|1.322878|0.042856|0.043246|0.038966|0.040382|0.042241|0.047936|0.049104|0.050566|0.059522|0.059100|0.072935|0.080349|0.062702|0.086865|0.091708|0.129219|0.500000|
|1.557075|1.664250|1.624273|1.694258|1.828744|1.888697|1.791152|2.021329|2.829022|2.421160|2.523722|2.971591|3.493966|3.239861|2.680653|4.386518|6.464315|12.753897|9.564707|8.844340|0.216440|17.606786|5.496317|4.276276|3.337468|3.105103|3.487535|4.604486|1.854657|3.278249|1.643782|2.682851|1.373524|0.043860|0.043688|0.039810|0.042429|0.045420|0.051863|0.050000|0.052045|0.061839|0.063368|0.081829|0.096547|0.069389|0.114223|0.114919|0.146816|0.300501|0.500000|
|1.451843|1.547409|1.501179|1.565177|1.700638|1.770928|1.677679|1.928660|2.719857|2.308727|2.482368|2.928324|3.246119|2.887398|2.455369|3.988824|5.301391|8.783274|9.433471|8.772093|0.174007|17.564650|6.771069|4.697870|3.780289|3.742766|4.571820|6.562997|1.805879|3.210674|1.607739|2.639153|1.354258|0.040504|0.041015|0.037339|0.039148|0.041867|0.048356|0.047234|0.050417|0.058720|0.063748|0.083961|0.081893|0.062719|0.099795|0.113402|0.162486|0.300834|0.300671|0.500000|
|1.965876|2.070319|1.910339|1.934899|2.134499|2.366693|2.319094|2.643555|3.463437|2.852376|2.886996|3.100689|3.328214|3.285012|3.028833|3.319786|4.162227|7.115791|6.946884|7.020284|0.229603|5.007579|8.922621|17.707304|8.929402|5.649494|4.962242|5.657949|2.184005|3.674938|1.978906|3.116981|1.608308|0.054606|0.057380|0.049261|0.048913|0.049876|0.058420|0.068291|0.069723|0.086011|0.073690|0.082279|0.090943|0.079397|0.080524|0.086477|0.133961|0.144407|0.117815|0.117468|0.500000|
|1.800656|1.862001|1.700223|1.704880|1.873605|2.097869|2.086522|2.368168|3.083139|2.423520|2.497015|2.575393|2.580024|2.504677|2.428197|2.518952|2.879433|4.815640|4.678972|4.089419|0.114710|3.385208|5.629912|8.921144|17.713030|8.917022|5.652376|4.961980|2.005627|3.369861|1.873787|2.980242|1.564037|0.049294|0.053412|0.045792|0.043730|0.043916|0.051089|0.062713|0.065271|0.075056|0.066907|0.070494|0.067327|0.063958|0.062054|0.068574|0.098124|0.098511|0.081017|0.088083|0.215954|0.500000|
|1.516250|1.578842|1.467730|1.491146|1.639190|1.799703|1.756555|2.041339|2.759312|2.171442|2.333135|2.440812|2.362048|2.198463|2.115478|2.358552|2.600260|4.225908|4.293159|3.534566|0.090962|3.101791|4.922139|5.640783|8.910166|17.716260|8.902267|5.642084|1.854641|3.190366|1.732965|2.817840|1.481289|0.041241|0.044448|0.039194|0.037943|0.038890|0.045464|0.051930|0.056795|0.062561|0.064375|0.069895|0.058271|0.054809|0.058097|0.067050|0.094275|0.087937|0.073625|0.087011|0.124194|0.214632|0.500000|
|1.398414|1.477252|1.400489|1.446780|1.594193|1.712101|1.634433|1.938360|2.716850|2.202692|2.452497|2.694986|2.603103|2.313321|2.151482|2.729654|2.995899|4.705456|5.163917|4.079099|0.096348|3.716977|5.626651|4.962625|5.653791|8.908167|17.712440|8.930820|1.845292|3.255806|1.686355|2.777425|1.442391|0.038142|0.040339|0.036282|0.036267|0.038175|0.045013|0.047288|0.052987|0.058645|0.067460|0.080560|0.061145|0.054675|0.066513|0.081036|0.117592|0.100298|0.086081|0.113352|0.107675|0.124158|0.214563|0.500000|
|1.470189|1.573062|1.509185|1.577261|1.742903|1.846001|1.736773|2.076785|2.959558|2.502918|2.809594|3.303207|3.365672|2.876884|2.529901|3.838142|4.522286|6.757771|8.877125|6.949724|0.140215|6.327212|8.888783|5.655270|4.961185|5.650593|8.950484|17.701790|1.977024|3.520323|1.758450|2.881931|1.474554|0.040411|0.041928|0.037899|0.039019|0.041838|0.049697|0.049479|0.055185|0.063316|0.074198|0.099275|0.077013|0.063274|0.090787|0.116225|0.201661|0.150508|0.135241|0.216366|0.124142|0.107658|0.124273|0.216506|0.500000|
|3.368645|4.309756|4.199771|4.889261|6.483504|6.972358|5.310197|7.197386|9.570953|4.637923|3.815609|3.011189|2.762484|3.038234|3.874979|2.265255|2.084113|3.534400|2.728920|1.851123|0.053225|1.624077|1.839815|1.889661|1.825631|1.727023|1.689072|1.738459|8.811812|10.836814|17.540379|16.610666|7.347264|0.080937|0.091235|0.089970|0.096957|0.117781|0.179763|0.131993|0.220780|0.142350|0.109029|0.074719|0.075646|0.112224|0.060266|0.059759|0.057947|0.042826|0.044781|0.043331|0.054085|0.050776|0.046160|0.044518|0.046617|0.500000|
|2.838342|3.392738|3.167910|3.490057|4.408974|5.112484|4.225579|6.605752|9.380263|4.678817|4.182306|3.209688|2.810642|2.955020|3.660467|2.303079|2.121356|3.527677|2.846674|1.928607|0.054775|1.676538|1.961364|2.022221|1.987480|1.900444|1.850521|1.877344|8.914366|11.206929|17.457698|16.592973|7.295244|0.069403|0.080195|0.075299|0.075649|0.086306|0.124704|0.116267|0.238176|0.141856|0.128802|0.081322|0.072218|0.099659|0.059979|0.061895|0.061622|0.044171|0.045628|0.045058|0.057037|0.055271|0.051151|0.048957|0.050079|0.301611|0.500000|
|2.398639|2.722985|2.633330|2.826554|3.220728|3.397605|3.074171|3.687020|5.159417|3.012517|2.840306|2.359499|2.117261|2.189044|2.556678|1.818617|1.685084|2.835092|2.263751|1.552051|0.043767|1.385314|1.578361|1.617482|1.608436|1.562581|1.527852|1.534836|4.738068|7.554237|7.256835|16.451950|17.498120|0.059080|0.067007|0.066651|0.065856|0.073199|0.090877|0.083936|0.118428|0.086847|0.086673|0.062022|0.055256|0.070659|0.048287|0.049561|0.048617|0.036775|0.037839|0.037567|0.045343|0.044878|0.042648|0.041053|0.041345|0.177079|0.216805|0.500000|
|2.173202|2.477683|2.503521|2.757937|3.070323|3.031381|2.701238|3.157898|4.625518|2.804336|2.664339|2.253230|2.036705|2.099656|2.421403|1.765333|1.615206|2.726983|2.144258|1.459125|0.041016|1.316035|1.465150|1.481664|1.460315|1.425278|1.411000|1.429497|4.362460|7.586073|5.903468|16.935020|17.631519|0.054407|0.059352|0.060861|0.063639|0.074092|0.089674|0.071598|0.094731|0.075093|0.080503|0.059530|0.053320|0.066957|0.047526|0.048239|0.045850|0.034816|0.036218|0.035811|0.041483|0.040419|0.038746|0.038088|0.038914|0.148472|0.147898|0.299754|0.500000|
|2.693501|3.135516|3.146825|3.440361|3.824919|3.815344|3.426559|3.786839|5.203957|3.009470|2.723264|2.282240|2.101200|2.227630|2.633507|1.803531|1.669212|2.843633|2.206534|1.512755|0.043020|1.356986|1.514485|1.548504|1.519837|1.462607|1.434172|1.457504|4.737067|7.463859|7.265455|16.449330|17.503404|0.065735|0.073017|0.076144|0.078608|0.089883|0.107168|0.089305|0.116117|0.087076|0.079984|0.059057|0.056880|0.074940|0.048542|0.048539|0.046820|0.036028|0.037403|0.036594|0.043855|0.042387|0.039638|0.038354|0.039373|0.218732|0.175609|0.299434|0.299699|0.500000|
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