Version2.3
2021-03-30T21:03:05Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
09-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)Cn1c(c(c(=O)n(c1=O)CC(C)C)[C@H]2c3c(c4cc(ccc4[nH]3)OC)CC[NH2+]2)O C08790558
RHF
6-31G(d)
(6D,7F)
CC(C)Cn1c(c(c(=O)n(c1=O)CC(C)C)[C@H]2c3c(c4cc(ccc4[nH]3)OC)CC[NH2+]2)O
C01[X(C24H33N4O4)]
189
C1
546
COc1ccc2c(c1)c1CC[NH2+][C@H](c1[nH]2)c1c(O)n(CC(C)C)c(=O)n(c1=O)CC(C)C
COc1ccc2c(c1)c1CC[NH2+][C@H](c1[nH]2)c1c(O)n(CC(C)C)c(=O)n(c1=O)CC(C)C
COc1ccc2[nH]c3[C@@H]([NH2+]CCc3c2c1)C4=C(O)N(CC(C)C)C(=O)N(CC(C)C)C4=O
InChIKey=ZSWBXUKXGMQWOZ-NRFANRHFSA-O
InChI=1S/C24H32N4O4/c1-13(2)11-27-22(29)19(23(30)28(24(27)31)12-14(3)4)21-20-16(8-9-25-21)17-10-15(32-5)6-7-18(17)26-20/h6-7,10,13-14,21,25-26,29H,8-9,11-12H2,1-5H3/p+1/t21-/m0/s1
InChI=1/C24H32N4O4/c1-13(2)11-27-22(29)19(23(30)28(24(27)31)12-14(3)4)21-20-16(8-9-25-21)17-10-15(32-5)6-7-18(17)26-20/h6-7,10,13-14,21,25-26,29H,8-9,11-12H2,1-5H3/p+1/t21-/m0/s1/fC24H33N4O4/h25H/q+1
CC(C)Cn1c(c(c(=O)n(c1=O)CC(C)C)[C@H]2c3c(c4cc(ccc4[nH]3)OC)CC[NH2+]2)O
C01[X(C24H33N4O4)]
189
C01
546
COc1ccc2c(c1)c1CC[NH2+][C@H](c1[nH]2)c1c(O)n(CC(C)C)c(=O)n(c1=O)CC(C)C
CO[C]1[CH][CH][C]2[C]([CH]1)[C]1=C(N2)[C@@H]([NH2]CC1)[C]1[C](O)N(CC(C)C)C(=O)N(C1=O)CC(C)C
CO[C]1[CH][CH][C]2NC3=C(CC[NH2][C@H]3[C]4[C](O)N(CC(C)C)C(=O)N(CC(C)C)C4=O)[C]2[CH]1
InChIKey=YDOOXOHFGFQHLG-NRFANRHFSA-N
InChI=1S/C24H33N4O4/c1-13(2)11-27-22(29)19(23(30)28(24(27)31)12-14(3)4)21-20-16(8-9-25-21)17-10-15(32-5)6-7-18(17)26-20/h6-7,10,13-14,21,26,29H,8-9,11-12,25H2,1-5H3/t21-/m0/s1
InChI=1/C24H33N4O4/c1-13(2)11-27-22(29)19(23(30)28(24(27)31)12-14(3)4)21-20-16(8-9-25-21)17-10-15(32-5)6-7-18(17)26-20/h6-7,10,13-14,21,26,29H,8-9,11-12,25H2,1-5H3/t21-/m0/s1
3402.6916703607
-1445.1576834
1-A
17330.5294
118
428
546
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10.14024
-3.4713 -7.3635 3.2873
8.7793
|XX|YY|ZZ|XY|XZ|YZ|
-137.5818 -167.1834 -146.2967 16.8204 -1.4900 -11.5958
|XX|YY|ZZ|XY|XZ|YZ|
12.7722 -16.8294 4.0573 16.8204 -1.4900 -11.5958
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
57.0493 1.5363 67.8000 -57.5037 -58.1889 -110.4242 55.4240 -57.3109 26.4196 -56.7694
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-13424.5146 -4212.0878 -2283.2133 734.1062 -643.1870 35.4461 -23.7247 1.7090 -158.0081 -3254.8009 -2607.4819 -1108.9471 -26.3054 46.3938 12.5527
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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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15.4987 23.3133 40.5108 44.0557 49.3704 52.1526 54.1280 64.8629 68.8321 79.4830 106.7353 111.8169 146.4369 151.7939 162.5968 167.0262 190.3814 213.1735 223.8951 240.3412 241.1226 245.0431 265.7310 272.6229 278.1722 282.5320 297.5288 304.6471 308.7082 318.1148 328.3161 347.2367 350.7557 371.8209 386.0280 419.4940 422.6511 428.6587 437.2011 455.7088 460.3256 467.9624 479.5858 483.5045 501.0349 520.2327 527.2923 559.1989 598.8656 607.3517 618.3465 650.8290 681.1462 698.2210 729.9095 756.4277 770.8183 779.9376 792.0821 824.2558 832.3599 845.5072 863.2757 869.5551 879.6207 888.9599 905.5418 915.4334 941.2069 963.1605 972.1786 973.8400 985.4991 999.7587 1010.9918 1018.3707 1022.6249 1032.2489 1037.5018 1044.5503 1048.6594 1056.9779 1063.9840 1069.5596 1110.1380 1132.2841 1173.5642 1187.0998 1199.1668 1223.8767 1230.3561 1241.9184 1245.3757 1265.0977 1292.3522 1293.2106 1295.5250 1303.5340 1305.2320 1311.1731 1325.0752 1327.7921 1337.6397 1349.0055 1359.2117 1367.6039 1373.0477 1387.4533 1402.1927 1412.5940 1443.1045 1444.6051 1462.8467 1467.5116 1469.5485 1490.6496 1500.1888 1508.2331 1522.2579 1528.7910 1534.3996 1538.9717 1550.9236 1559.1311 1562.3570 1567.0256 1575.3986 1579.5665 1583.9895 1600.1991 1614.1134 1625.2172 1628.1423 1632.3973 1635.1650 1638.0311 1640.1214 1642.3278 1643.5947 1649.5251 1650.9671 1652.2428 1653.3745 1655.9017 1657.4374 1657.6244 1662.4585 1667.5909 1671.3780 1762.8344 1808.0148 1819.8159 1836.4400 1839.7844 1871.1232 1982.1960 3171.9636 3201.8226 3203.6451 3207.2776 3210.9913 3212.6657 3227.7004 3233.0485 3248.6355 3259.8865 3259.9133 3261.9315 3265.7616 3273.9881 3275.2293 3275.3781 3277.8559 3284.4895 3286.1602 3286.3098 3291.8170 3303.6570 3331.8172 3338.0914 3358.6756 3365.7957 3372.8074 3390.1617 3416.2959 3525.8515 3724.7237 3924.2858 4106.0196
4.3929 4.6208 4.0406 3.5068 3.3571 2.8961 3.3566 3.2172 4.3974 4.9740 4.5459 5.7164 4.0163 2.5121 4.4964 3.3374 4.5976 2.6787 2.7027 1.1037 1.3053 2.0624 1.2990 3.1559 2.7607 1.3596 2.4898 2.7228 1.3974 2.6890 2.1995 3.5191 1.9727 2.5651 2.7910 2.2439 4.2321 2.6816 2.5880 3.4306 3.3797 3.9934 3.1615 3.2756 4.7822 3.0200 2.6580 4.3367 5.0456 5.3650 4.3186 3.8653 4.2012 4.6489 6.3002 3.3347 6.2456 5.3138 4.4485 4.5173 5.0367 6.0190 4.9775 3.8919 3.0404 4.2056 3.6733 1.5296 1.9235 1.8612 2.1770 1.8295 1.5304 1.8132 1.5694 1.4965 1.6111 2.3833 2.0582 1.7417 1.5887 2.1635 1.3273 2.5038 2.6112 2.7378 3.4633 2.7416 2.0686 2.1955 2.2292 2.0932 2.1028 2.1375 1.2645 2.1342 2.0423 1.7031 1.6556 1.7350 1.7996 1.8295 2.0667 2.2925 1.5895 1.8599 2.7751 1.7366 1.9873 1.4157 2.9142 1.7742 1.6525 1.2592 1.2668 1.6886 1.6583 1.4714 1.4010 1.6992 1.4558 1.6150 1.4826 1.3373 1.3138 1.3119 1.6095 1.2347 1.6080 1.3733 3.5319 1.5442 1.0922 1.0499 1.1017 1.1523 1.1114 1.0783 1.8936 1.0658 1.1184 1.0477 1.1902 1.0757 1.0895 1.1619 1.5049 2.1420 1.6862 6.0727 6.5787 5.7200 2.6597 1.5776 7.5827 11.3101 1.0501 1.0374 1.0416 1.0385 1.0347 1.0676 1.0865 1.0903 1.0847 1.0837 1.0930 1.1014 1.1016 1.0944 1.0651 1.1073 1.1030 1.1023 1.0905 1.0949 1.1007 1.0622 1.1123 1.1017 1.0956 1.1075 1.0920 1.0929 1.0931 1.0715 1.0820 1.0809 1.0665
0.0006 0.0015 0.0039 0.0040 0.0048 0.0046 0.0058 0.0080 0.0123 0.0185 0.0305 0.0421 0.0507 0.0341 0.0700 0.0549 0.0982 0.0717 0.0798 0.0376 0.0447 0.0730 0.0540 0.1382 0.1259 0.0639 0.1299 0.1489 0.0785 0.1603 0.1397 0.2500 0.1430 0.2089 0.2450 0.2327 0.4454 0.2903 0.2915 0.4198 0.4219 0.5152 0.4284 0.4512 0.7073 0.4816 0.4354 0.7990 1.0662 1.1660 0.9729 0.9646 1.1484 1.3353 1.9776 1.1242 2.1864 1.9045 1.6444 1.8082 2.0560 2.5352 2.1855 1.7338 1.3860 1.9582 1.7747 0.7552 1.0039 1.0173 1.2123 1.0223 0.8757 1.0678 0.9451 0.9144 0.9927 1.4962 1.3053 1.1197 1.0294 1.4241 0.8853 1.6875 1.8960 2.0680 2.8103 2.2763 1.7526 1.9376 1.9882 1.9022 1.9216 2.0156 1.2443 2.1030 2.0196 1.7050 1.6618 1.7574 1.8617 1.9004 2.1788 2.4581 1.7302 2.0496 3.0825 1.9696 2.3022 1.6644 3.5757 2.1814 2.0835 1.5978 1.6118 2.2107 2.1989 1.9720 1.9128 2.3398 2.0194 2.2537 2.1011 1.9153 1.8894 1.8980 2.3535 1.8151 2.3770 2.0719 5.4216 2.4031 1.7058 1.6483 1.7356 1.8217 1.7614 1.7137 3.0140 1.7086 1.7961 1.6851 1.9170 1.7378 1.7635 1.8811 2.4505 3.5095 2.7754 11.1188 12.6704 11.1610 5.2849 3.1462 15.6416 26.1825 6.2249 6.2660 6.2984 6.2938 6.2854 6.4919 6.6690 6.7149 6.7448 6.7849 6.8433 6.9048 6.9221 6.9118 6.7315 6.9988 6.9825 7.0061 6.9384 6.9666 7.0275 6.8304 7.2753 7.2330 7.2818 7.3920 7.3187 7.4009 7.5163 7.8483 8.8447 9.8076 10.5939
0.2544 0.2825 0.3298 1.6827 3.1323 2.4100 0.4167 0.7199 2.2510 1.5306 4.1415 3.5472 0.7207 51.6578 14.6261 7.8997 6.5055 14.2549 3.1092 0.6144 2.2966 8.3032 5.7571 2.1684 0.8533 1.2269 3.3266 11.6119 1.0521 5.6156 51.3232 5.7916 28.0346 12.0508 12.4233 26.0717 18.7625 11.0216 7.9158 8.9043 6.7883 12.8021 7.6734 0.8449 14.5169 17.8245 10.9866 2.0681 23.6903 30.6533 16.0467 5.6879 5.2231 5.1359 4.6362 7.5334 0.3578 6.4329 2.8474 4.4381 6.5254 9.3328 21.6016 12.5643 4.9646 53.4719 0.5352 43.0695 5.4320 4.9991 12.4556 9.6727 35.5321 4.9861 3.2457 3.0165 4.0567 1.1074 6.4656 9.9159 1.0561 7.8790 0.0261 3.9059 23.4257 9.9437 29.5769 38.2604 27.2447 37.0448 45.9682 2.5291 3.3726 24.9230 3.2813 2.4932 24.5101 33.5484 3.4364 4.8305 47.4377 178.3144 33.2626 23.5092 56.2850 121.6660 77.9229 123.3449 30.5392 69.3378 138.1067 39.5101 63.2805 4.1689 13.0182 8.9137 46.0294 11.1754 12.3165 11.5836 113.1398 51.8956 57.0269 9.3066 5.1651 9.9138 54.2690 10.9834 11.6142 309.7022 12.3495 74.5378 17.7142 5.2486 14.1630 21.5668 55.1686 13.3146 14.7951 14.5413 13.3169 5.5786 121.3293 8.7873 28.9610 95.8460 333.1000 59.1115 225.5651 56.6443 4.3514 790.5174 77.9458 25.3051 793.4892 439.6891 33.6788 46.9298 23.7307 8.9586 52.5494 18.2290 5.1462 29.6014 7.3421 17.4764 8.1453 41.6437 48.7726 49.2464 15.6383 57.0826 12.2725 53.5836 5.1510 11.0015 41.9334 16.5278 9.5938 37.1597 1.2152 3.8034 7.5765 3.7262 7.7663 263.7515 64.1538 86.6049 318.7635
2.7862 1.8522 3.0389 0.3222 1.5152 0.2157 0.2806 0.6774 1.0933 1.4636 0.0859 0.1864 0.6445 0.3910 0.3585 1.5356 0.5771 1.6294 2.3551 0.0512 0.7443 1.1789 0.1907 1.7106 0.7156 0.1226 1.3565 0.5446 0.1588 0.3949 2.0402 0.1590 2.7085 0.9482 1.1103 1.7936 0.8036 1.8691 3.9183 1.8477 3.3206 0.7358 1.2676 0.7124 1.9114 1.2633 0.6105 1.6331 0.9293 0.4282 1.0664 4.3404 3.7331 5.9707 2.6305 3.7720 2.9912 12.1212 3.0858 2.5740 6.3612 1.5785 3.8296 7.9925 22.9200 2.4394 3.6301 1.6686 3.7820 12.7983 1.6665 0.6458 0.5798 4.6039 5.7048 1.8121 7.3120 17.4923 2.9765 8.6473 5.3663 5.4036 0.0256 2.2529 6.7516 2.4629 5.1076 2.2119 3.8216 8.5244 22.5659 7.0164 5.6995 19.0925 4.9776 22.3139 3.1339 5.8026 5.1359 3.3007 6.7380 0.8189 1.0280 25.6845 9.7487 1.7993 3.7278 24.1648 46.8508 10.0742 60.6704 12.2932 17.8538 8.5068 5.3510 7.7215 7.0981 7.1117 3.4883 2.6298 9.1404 14.2384 5.4989 1.4793 3.3763 9.4226 1.6528 1.5965 1.1639 12.2658 115.1192 4.1247 9.5000 17.6624 31.6445 15.8182 18.2720 4.4949 15.3545 23.3922 12.2973 27.9051 20.7706 11.1425 5.2611 13.7469 8.4549 3.6854 8.7628 150.5438 59.1700 40.5522 7.6984 1.7456 12.4874 6.9464 70.2611 14.0885 105.8961 155.5291 110.1585 102.2151 85.8411 71.2948 77.6357 22.5410 79.0017 45.8850 35.8283 25.9114 126.1852 47.3429 22.6411 109.1700 118.0008 15.7328 177.1060 56.2851 84.2880 155.5858 42.9949 27.9934 58.1794 76.3166 116.5777 37.9282 77.1565 63.0565 81.9691
0.7480 0.7122 0.7495 0.7078 0.7491 0.7064 0.6764 0.7496 0.6375 0.7461 0.6149 0.7496 0.5147 0.7496 0.6550 0.4076 0.7458 0.5283 0.7499 0.6891 0.2686 0.3270 0.6317 0.0720 0.3306 0.5592 0.1989 0.0701 0.7315 0.7494 0.7080 0.6035 0.2973 0.5363 0.4700 0.7224 0.6837 0.2678 0.1439 0.3599 0.5315 0.5208 0.5026 0.7205 0.5137 0.2813 0.5833 0.4732 0.7375 0.5089 0.6597 0.3573 0.2418 0.1068 0.3687 0.4796 0.2735 0.0854 0.7254 0.2255 0.2387 0.7360 0.7431 0.7431 0.0434 0.1190 0.2543 0.6553 0.6796 0.1297 0.3991 0.6778 0.6294 0.7483 0.3926 0.2552 0.2839 0.3306 0.7380 0.7146 0.6321 0.6957 0.4228 0.7230 0.6977 0.6809 0.6084 0.7268 0.4791 0.3364 0.5586 0.5385 0.3030 0.3132 0.7492 0.4763 0.3045 0.7149 0.5884 0.5353 0.5521 0.6940 0.7444 0.1760 0.2427 0.3620 0.7038 0.2466 0.2873 0.5510 0.2811 0.2528 0.2242 0.6488 0.7158 0.4819 0.2250 0.6428 0.7476 0.4271 0.6781 0.7174 0.7121 0.7499 0.7317 0.4370 0.7088 0.7238 0.7486 0.4206 0.4008 0.5337 0.6516 0.7498 0.7317 0.7400 0.7289 0.6866 0.3508 0.7397 0.7184 0.7493 0.7254 0.7336 0.7295 0.6324 0.6876 0.6073 0.7399 0.4059 0.1889 0.1464 0.7422 0.7161 0.2279 0.0957 0.0599 0.0929 0.0162 0.0187 0.0247 0.1340 0.4360 0.7000 0.2574 0.1275 0.6073 0.6761 0.7180 0.5236 0.1354 0.7070 0.6768 0.5860 0.1491 0.5243 0.5591 0.1039 0.6696 0.4783 0.3396 0.7194 0.4063 0.3093 0.2338 0.1753 0.3747 0.2000 0.2785
0.8558 0.8319 0.8568 0.8289 0.8565 0.8280 0.8070 0.8569 0.7787 0.8546 0.7615 0.8569 0.6796 0.8569 0.7915 0.5792 0.8544 0.6914 0.8571 0.8160 0.4235 0.4928 0.7743 0.1343 0.4969 0.7173 0.3318 0.1310 0.8450 0.8567 0.8290 0.7528 0.4583 0.6982 0.6394 0.8388 0.8121 0.4225 0.2515 0.5293 0.6941 0.6849 0.6690 0.8376 0.6787 0.4391 0.7368 0.6424 0.8489 0.6745 0.7950 0.5265 0.3894 0.1929 0.5387 0.6483 0.4295 0.1574 0.8408 0.3680 0.3855 0.8479 0.8526 0.8526 0.0832 0.2126 0.4055 0.7917 0.8092 0.2296 0.5706 0.8079 0.7726 0.8560 0.5638 0.4066 0.4423 0.4969 0.8493 0.8336 0.7746 0.8205 0.5943 0.8392 0.8219 0.8101 0.7566 0.8418 0.6478 0.5035 0.7168 0.7000 0.4651 0.4770 0.8566 0.6452 0.4668 0.8337 0.7409 0.6973 0.7114 0.8194 0.8534 0.2993 0.3906 0.5316 0.8262 0.3956 0.4464 0.7105 0.4389 0.4036 0.3662 0.7870 0.8344 0.6503 0.3673 0.7826 0.8556 0.5986 0.8082 0.8355 0.8318 0.8571 0.8450 0.6082 0.8296 0.8398 0.8562 0.5921 0.5722 0.6960 0.7890 0.8570 0.8451 0.8506 0.8432 0.8142 0.5194 0.8504 0.8362 0.8567 0.8408 0.8463 0.8436 0.7748 0.8149 0.7557 0.8505 0.5774 0.3178 0.2554 0.8520 0.8345 0.3712 0.1747 0.1131 0.1700 0.0319 0.0367 0.0481 0.2363 0.6073 0.8235 0.4094 0.2261 0.7557 0.8068 0.8359 0.6873 0.2385 0.8284 0.8072 0.7390 0.2596 0.6879 0.7172 0.1883 0.8021 0.6471 0.5070 0.8368 0.5778 0.4725 0.3790 0.2983 0.5451 0.3333 0.4356
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65
6 6 6 6 7 6 6 6 8 7 6 8 6 6 6 6 6 1 6 6 6 6 6 6 6 6 7 1 8 6 6 6 7 1 1 8 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 14.00307 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 15.99491 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 15.99491 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
8938.2945 24834.0185 27065.0417
0.99996 0.00800 0.00411 -0.00798 0.99995 -0.00575 -0.00415 0.00572 0.99998
1
0.00969 0.00349 0.00320
0.20191 0.07267 0.06668
22.30 33.54 58.29 63.39 71.03 75.04 77.88 93.32 99.03 114.36 153.57 160.88 210.69 218.40 233.94 240.31 273.92 306.71 322.14 345.80 346.92 352.56 382.33 392.24 400.23 406.50 428.08 438.32 444.16 457.70 472.37 499.60 504.66 534.97 555.41 603.56 608.10 616.74 629.03 655.66 662.31 673.29 690.02 695.66 720.88 748.50 758.66 804.56 861.63 873.84 889.66 936.40 980.02 1004.58 1050.18 1088.33 1109.04 1122.16 1139.63 1185.92 1197.58 1216.50 1242.06 1251.10 1265.58 1279.02 1302.87 1317.10 1354.19 1385.77 1398.75 1401.14 1417.91 1438.43 1454.59 1465.21 1471.33 1485.18 1492.73 1502.87 1508.79 1520.76 1530.84 1538.86 1597.24 1629.10 1688.50 1707.97 1725.33 1760.89 1770.21 1786.84 1791.82 1820.19 1859.41 1860.64 1863.97 1875.49 1877.94 1886.49 1906.49 1910.40 1924.57 1940.92 1955.60 1967.68 1975.51 1996.24 2017.44 2032.41 2076.31 2078.46 2104.71 2111.42 2114.35 2144.71 2158.44 2170.01 2190.19 2199.59 2207.66 2214.24 2231.43 2243.24 2247.88 2254.60 2266.65 2272.64 2279.01 2302.33 2322.35 2338.33 2342.53 2348.66 2352.64 2356.76 2359.77 2362.94 2364.77 2373.30 2375.37 2377.21 2378.84 2382.47 2384.68 2384.95 2391.91 2399.29 2404.74 2536.33 2601.33 2618.31 2642.23 2647.04 2692.13 2851.94 4563.75 4606.71 4609.33 4614.56 4619.90 4622.31 4643.94 4651.64 4674.06 4690.25 4690.29 4693.19 4698.70 4710.54 4712.32 4712.54 4716.10 4725.65 4728.05 4728.27 4736.19 4753.23 4793.74 4802.77 4832.39 4842.63 4852.72 4877.69 4915.29 5072.91 5359.05 5646.17 5907.65
0.599684
0.629269
0.630213
0.537765
-1444.557999
-1444.528414
-1444.527470
-1444.619918
3.100721D-04
MUNgauss
RevisionA2.1
retrievium
30-Mar-2021
DUDE CC(C)Cn1c(c(c(=O)n(c1=O)CC(C)C)[C@H]2c3c(c4cc(ccc4[nH]3)OC)CC[NH2+]2)O C08790558
RHF
6-31G(d)
(6D,10F)
C1
441.250181
|X|Y|Z|
109.181916 57.942754 45.303685
65.931728
19
|36.858105|
|12.435581|36.858105|
|7.550329|12.442092|36.858105|
|7.647586|12.426645|7.447628|36.858105|
|4.954568|7.505684|6.101729|12.822875|53.358707|
|3.971785|5.504384|5.434191|7.603147|19.104057|36.858105|
|3.136617|4.076424|4.093251|5.075292|10.915393|14.049371|36.858105|
|2.906598|3.706086|3.541231|4.474455|9.336292|7.899869|13.171444|36.858105|
|2.461040|3.020355|2.944650|3.483387|6.501654|5.408079|8.190053|15.713929|73.516695|
|3.258684|4.211390|3.736577|5.153906|10.945718|6.983171|7.909131|13.862584|15.044460|53.358707|
|4.225985|5.828598|4.661745|7.809534|18.491826|7.931332|6.796342|7.860441|9.627494|18.860134|36.858105|
|4.535098|5.905161|4.370159|7.191341|11.547331|5.482488|4.772041|5.422404|7.517906|11.492608|16.012626|73.516695|
|2.796385|3.409079|3.029547|3.894883|6.952872|4.522130|5.051215|7.767019|12.499910|17.462227|7.762168|12.346325|36.858105|
|2.456071|2.861305|2.544433|3.329885|5.600263|3.774191|4.216678|5.913309|10.449913|10.257108|5.552483|9.334633|12.430327|36.858105|
|2.618497|2.974041|2.555288|3.582266|5.728568|3.702286|3.861599|4.845705|7.906192|8.457963|5.544124|9.996962|7.465612|12.445403|36.858105|
|2.141167|2.428825|2.189817|2.701531|4.310230|2.935645|3.222505|4.206181|7.860109|6.753567|4.036967|7.208670|7.663643|12.433229|7.549971|36.858105|
|2.626189|3.236546|3.406272|3.804517|6.885159|7.598089|12.621573|7.470176|11.923160|6.844483|4.418647|6.157177|3.808346|3.408565|3.125146|2.752402|36.858105|
|2.703980|3.316371|3.640766|3.823704|6.548234|7.308587|8.965887|5.565332|8.778630|5.728254|3.975470|5.688702|3.257288|2.918624|2.749693|2.413134|17.617327|0.500000|
|2.310933|2.731840|2.783004|3.245135|5.542219|5.413576|7.460461|5.858360|10.330530|5.790157|3.724779|5.403223|3.443628|3.329675|3.114636|2.705063|12.667140|0.248093|36.858105|
|1.989243|2.301015|2.353804|2.644283|4.344094|3.952754|5.098062|4.556726|8.829908|4.737835|3.031262|4.558142|3.011788|2.986209|2.752708|2.525156|7.488053|0.170246|14.121422|36.858105|
|1.856461|2.099797|2.109475|2.428391|3.864415|3.367721|4.046731|3.747956|7.089628|4.156733|2.720755|4.190417|2.716830|2.811950|2.679444|2.405056|5.134494|0.125608|8.502163|13.196711|36.858105|
|1.638134|1.822015|1.827817|2.069471|3.211067|2.703689|3.136860|3.005069|5.744929|3.469004|2.294375|3.620370|2.348290|2.467504|2.361525|2.182200|3.768160|0.095630|5.266772|7.309861|13.674269|36.858105|
|1.568944|1.719628|1.706353|1.957621|2.975820|2.448903|2.746839|2.648868|4.948642|3.162903|2.131029|3.414533|2.164054|2.314653|2.277104|2.064421|3.143054|0.081329|4.174481|5.019933|7.981086|13.812243|36.858105|
|1.670911|1.821306|1.785231|2.107346|3.174994|2.593409|2.846135|2.718422|4.930755|3.298152|2.257462|3.624453|2.233445|2.412332|2.447494|2.118921|3.161568|0.082270|4.190462|4.561259|6.894514|7.881870|13.550652|36.858105|
|1.900247|2.093033|2.039299|2.481893|3.786529|3.145806|3.453598|3.215082|5.677328|3.855876|2.649832|4.183798|2.534714|2.721877|2.797676|2.315268|3.822547|0.098552|5.309573|5.287637|7.850821|6.762825|7.856071|13.822763|36.858105|
|2.028395|2.288325|2.259279|2.726091|4.319663|3.761668|4.366387|3.938638|7.015413|4.465407|2.991115|4.586631|2.851487|2.986250|2.963442|2.488749|5.190408|0.128613|8.561395|8.373861|13.630158|7.876191|6.900730|8.029630|13.736099|36.858105|
|2.356625|2.730896|2.700444|3.353015|5.543516|5.162267|6.203222|5.083361|8.493941|5.503725|3.694074|5.448280|3.300617|3.329123|3.294145|2.676322|7.547747|0.178735|13.947680|8.527338|8.469112|5.341164|4.621644|5.136209|7.570073|13.785383|53.358707|
|2.615348|3.038279|2.940845|3.886961|6.412930|5.938320|6.518375|5.200771|8.115310|5.903905|4.135367|6.052214|3.441818|3.458864|3.559727|2.730349|6.777622|0.168319|9.037600|5.981283|5.943041|4.262017|3.920010|4.525159|6.626083|8.991526|26.132503|0.500000|
|1.412231|1.533713|1.524705|1.720061|2.581997|2.092148|2.317564|2.263923|4.250505|2.750184|1.863041|3.025693|1.916108|2.049763|2.012269|1.872459|2.609421|0.068351|3.273046|3.878435|5.305628|8.239567|14.130279|7.845856|5.182568|4.637776|4.746669|0.085248|73.516695|
|1.338546|1.436885|1.419329|1.607337|2.375817|1.894618|2.056331|2.015663|3.732969|2.501520|1.717495|2.823681|1.756049|1.890869|1.888942|1.743528|2.256670|0.059713|2.744677|3.090678|3.991896|5.267542|7.981309|6.712571|4.518834|3.809468|4.062521|0.075594|24.162559|36.858105|
|1.846790|2.134662|2.223152|2.371798|3.859065|3.436005|4.376510|4.079190|8.304093|4.297916|2.735227|4.169401|2.814720|2.727994|2.448937|2.384715|6.212283|0.148485|7.584764|12.709663|7.152936|5.666600|4.036936|3.527548|3.793090|5.085379|7.064981|0.115848|6.052875|2.738844|36.858105|
|1.997415|2.349828|2.520006|2.563951|4.215882|3.857950|4.960726|4.390284|8.641455|4.554315|2.927463|4.412524|2.904333|2.681641|2.394295|2.337510|7.494393|0.188023|6.815369|7.722363|4.929811|3.990444|3.127091|2.880521|3.166282|4.094679|6.260901|0.108994|4.809545|2.272979|12.503190|36.858105|
|2.322899|2.827248|3.021242|3.135487|5.468027|5.268588|7.725360|6.489952|12.500040|6.093783|3.781752|5.465815|3.661782|3.229730|2.830540|2.714853|12.610205|0.253368|7.930807|6.917912|4.572165|3.574637|2.915210|2.804326|3.199574|4.163953|6.998244|0.126424|4.434007|2.139805|7.696077|12.677616|53.358707|
|2.268106|2.755856|2.860664|3.069956|5.432616|4.964001|7.503133|7.731344|17.958014|6.867503|3.985802|5.748036|4.235451|3.718040|3.123776|3.102873|9.357260|0.182736|7.145964|6.525259|4.495287|3.567101|2.918741|2.799791|3.171649|4.081962|6.683555|0.121543|4.455683|2.151202|7.199460|9.095949|25.445472|0.500000|
|2.424554|2.990330|3.293986|3.212379|5.561655|5.280444|7.117942|5.987073|10.872495|5.963029|3.807891|5.537806|3.582734|3.053673|2.681637|2.603510|9.221636|0.228007|5.809767|5.100770|3.699576|3.015584|2.531803|2.456710|2.775313|3.467458|5.742130|0.108760|3.924999|1.925166|5.688792|9.178966|25.724629|0.325803|0.500000|
|3.986920|5.250798|5.740010|6.751909|11.238771|14.430733|8.272240|5.263662|7.324270|6.405594|5.293866|7.439736|3.443236|3.011887|3.013899|2.446006|6.818510|0.223692|5.080576|3.780075|3.265973|2.641574|2.408040|2.559390|3.099595|3.663204|6.744000|0.158021|3.666188|1.874456|3.291028|3.733306|6.454555|0.117023|0.133592|73.516695|
|17.578826|8.802354|6.940152|5.531349|5.547519|3.409036|2.790075|2.616599|4.015449|3.952255|3.621870|6.922737|2.555716|2.240614|2.349047|1.993041|2.385499|0.068402|2.099140|1.833514|1.707838|1.519834|1.453911|1.535676|1.726887|1.841548|2.876948|0.064127|2.343687|1.250836|1.726954|1.877043|2.941018|0.058608|0.063225|6.106067|0.500000|
|17.565789|8.757967|5.484153|6.984895|6.350705|3.658815|2.961762|2.825558|4.275346|4.418080|4.237220|8.567504|2.851642|2.543968|2.781372|2.225739|2.470179|0.069422|2.216868|1.918718|1.810624|1.605885|1.549266|1.658421|1.882833|1.988243|3.114988|0.070794|2.483796|1.331048|1.772965|1.890493|2.981182|0.060172|0.062763|6.316764|0.302251|0.500000|
|17.524185|8.744112|6.790541|6.893539|6.182053|3.849123|3.028419|2.736935|4.147729|4.053560|3.747786|6.871728|2.544700|2.282321|2.445656|1.988435|2.598338|0.075547|2.312113|1.988498|1.869273|1.650401|1.588189|1.700876|1.939182|2.057010|3.247449|0.073962|2.538862|1.357320|1.833322|1.975167|3.088637|0.060876|0.065341|7.260620|0.302073|0.301020|0.500000|
|8.917152|17.572225|8.906873|8.982502|9.554853|5.025274|3.957840|3.816222|5.557749|6.189234|6.397321|12.508066|3.780065|3.067609|3.138073|2.625936|3.103223|0.086116|2.619748|2.232744|2.030566|1.771223|1.667358|1.753505|1.998832|2.187613|3.518989|0.078798|2.655441|1.398288|2.096416|2.307242|3.801676|0.077123|0.082558|7.951659|0.212879|0.214211|0.173371|0.500000|
|6.846674|8.731155|17.473680|6.671499|7.301058|5.158058|3.878990|3.251721|4.867314|4.525667|4.025693|6.642765|2.710806|2.344323|2.379928|2.020875|3.368469|0.103257|2.793353|2.359589|2.130623|1.846300|1.730587|1.819261|2.083773|2.297982|3.736152|0.083439|2.745468|1.440442|2.209879|2.494192|3.986536|0.075750|0.087594|10.875610|0.171524|0.139416|0.201619|0.173056|0.500000|
|5.465845|8.696172|17.528736|6.709974|9.110348|6.440933|4.871102|4.105045|5.995139|5.715717|5.064476|7.950763|3.311135|2.713497|2.650007|2.316407|3.984866|0.118734|3.106592|2.602959|2.279024|1.954974|1.800469|1.866800|2.136381|2.412600|3.978191|0.087277|2.848207|1.477709|2.483179|2.887573|4.855932|0.092845|0.111285|11.669591|0.141184|0.122171|0.138734|0.211521|0.298938|0.500000|
|6.905862|8.810536|17.584054|5.456179|6.340585|4.214850|3.408396|3.060176|4.662225|4.406686|3.898491|6.756846|2.739073|2.312782|2.307480|2.037052|2.929580|0.086410|2.436747|2.109448|1.900078|1.668778|1.561959|1.623476|1.829733|2.010211|3.202297|0.070122|2.504967|1.316406|2.025509|2.294189|3.666894|0.071327|0.082112|7.782085|0.208665|0.141352|0.168250|0.213908|0.303797|0.303847|0.500000|
|6.837899|8.742732|6.756362|17.584642|12.376256|7.265832|4.832741|4.033541|5.720103|5.891457|5.803046|9.317907|3.344280|2.976427|3.220477|2.439301|3.835084|0.110760|3.335771|2.698519|2.504736|2.127944|2.024655|2.201622|2.618147|2.857568|4.812861|0.116198|3.148653|1.658707|2.386139|2.564757|4.185899|0.081944|0.086526|13.751421|0.139840|0.169018|0.202105|0.174123|0.196937|0.166493|0.138680|0.500000|
|7.170731|8.861768|5.476878|17.700217|12.597032|5.869221|4.379217|4.138875|5.852733|6.815776|7.661067|14.674219|3.981299|3.509875|3.982017|2.843966|3.352636|0.091431|2.985057|2.474225|2.320255|1.999382|1.915141|2.078598|2.439008|2.623290|4.293564|0.101879|3.003006|1.591609|2.211048|2.337923|3.828376|0.078019|0.078827|9.104254|0.144555|0.216682|0.175762|0.214695|0.138874|0.138119|0.123268|0.305716|0.500000|
|2.982275|3.609243|3.113763|3.985413|6.715248|4.115691|4.276038|5.796114|9.148223|12.543117|7.693413|14.756184|17.688182|8.799611|6.798666|6.905611|3.282918|0.080762|2.954011|2.602463|2.375869|2.082772|1.942352|2.012580|2.266709|2.502804|3.905228|0.084019|3.088989|1.609396|2.453491|2.556608|4.292766|0.097994|0.087756|5.720364|0.076173|0.085809|0.073810|0.115554|0.076133|0.092775|0.079265|0.092703|0.116032|0.500000|
|2.541750|3.084473|2.853691|3.393319|5.957235|4.117937|4.804399|7.407606|13.933496|12.544217|5.941526|9.390963|17.663330|8.836306|5.474621|7.093599|3.802493|0.089775|3.397900|3.051238|2.698775|2.348789|2.134565|2.160104|2.415256|2.745259|4.268558|0.088260|3.383426|1.731220|2.953766|3.082757|5.303197|0.129521|0.106978|5.717316|0.065677|0.070910|0.064612|0.094776|0.071039|0.088125|0.072733|0.082508|0.093652|0.301746|0.500000|
|2.298651|2.677816|2.440998|3.139109|5.350101|3.827647|4.515722|6.446356|12.522359|9.440405|4.944332|7.837752|8.936052|17.549999|8.896128|8.924960|3.771708|0.087364|3.827681|3.469410|3.271705|2.841722|2.633642|2.725588|3.085505|3.445307|5.177336|0.107056|4.096500|2.097213|3.122301|2.983206|4.878301|0.117430|0.091248|5.464089|0.058284|0.065278|0.060234|0.078055|0.063344|0.072969|0.061383|0.079952|0.089834|0.174300|0.215141|0.500000|
|2.764367|3.092263|2.593322|3.643121|5.564115|3.451313|3.458764|4.197602|6.755470|7.570025|5.472613|11.076364|6.770953|8.756579|17.557042|6.796563|2.800675|0.069949|2.729712|2.422647|2.347690|2.090398|2.023771|2.168376|2.452984|2.577299|3.895212|0.086199|3.216402|1.712026|2.191262|2.177343|3.484480|0.077400|0.068702|5.064117|0.069047|0.083314|0.070625|0.092446|0.066433|0.073599|0.065660|0.089177|0.116068|0.201085|0.139388|0.173262|0.500000|
|2.323484|2.575192|2.250419|3.052941|4.725820|3.166181|3.323764|4.008832|6.840190|6.395362|4.251912|7.630792|5.464401|8.820342|17.563098|6.943685|2.819330|0.069419|2.904164|2.631650|2.633986|2.368164|2.324047|2.513126|2.829321|2.914085|4.247788|0.092507|3.676561|1.960901|2.336136|2.237748|3.505366|0.078581|0.067235|4.744975|0.058378|0.068548|0.061118|0.074455|0.059043|0.064445|0.056953|0.078434|0.093568|0.139669|0.123188|0.213197|0.301375|0.500000|
|2.866451|3.291473|2.796437|4.188027|6.828208|4.367856|4.454136|5.386017|8.258998|9.301044|6.445378|10.941649|6.706550|8.722560|17.540973|5.472978|3.505328|0.085538|3.509926|3.000709|2.927684|2.525873|2.437693|2.669538|3.145387|3.348282|5.223711|0.119614|3.768499|1.984396|2.596623|2.541833|4.135999|0.091706|0.079346|6.217591|0.070035|0.084321|0.075092|0.094166|0.072968|0.080343|0.068814|0.105412|0.130792|0.166162|0.138492|0.212579|0.301600|0.302946|0.500000|
|2.020987|2.304095|2.122390|2.517345|4.040733|2.818636|3.158983|4.149338|8.188343|6.323659|3.699026|6.448508|7.005077|8.743782|5.479510|17.548891|2.753604|0.066827|2.685330|2.550664|2.393994|2.183639|2.039298|2.056272|2.223619|2.418304|3.522559|0.072054|3.307987|1.719308|2.470300|2.430877|3.825353|0.090674|0.075151|4.200457|0.052751|0.057637|0.052210|0.069274|0.054349|0.063048|0.055211|0.063428|0.072084|0.170853|0.214477|0.213473|0.139005|0.141517|0.122244|0.500000|
|1.969440|2.195431|1.988048|2.450033|3.829155|2.645308|2.889655|3.623702|6.813601|5.553301|3.444870|6.146659|5.536463|8.796512|6.913621|17.570972|2.537090|0.062186|2.564372|2.431777|2.372889|2.188367|2.099876|2.161401|2.333209|2.459670|3.513028|0.072840|3.409503|1.800117|2.281500|2.192280|3.386954|0.078192|0.065651|4.000245|0.050948|0.057040|0.051351|0.064956|0.051597|0.057937|0.051472|0.062539|0.071973|0.140690|0.143737|0.213632|0.168793|0.209157|0.141222|0.302106|0.500000|
|2.199756|2.470279|2.198002|2.698664|4.194973|2.781596|2.956386|3.739047|6.715177|6.220896|3.962876|7.486528|6.907957|8.756769|6.822330|17.533168|2.509778|0.062218|2.428647|2.255265|2.148157|1.957264|1.863833|1.921090|2.095929|2.233980|3.283320|0.069081|3.024553|1.597229|2.141192|2.130391|3.357678|0.076870|0.066827|4.153661|0.057195|0.064199|0.056170|0.075323|0.055931|0.063923|0.057299|0.066956|0.079953|0.204333|0.173049|0.173557|0.200848|0.170284|0.139041|0.301058|0.301957|0.500000|
|1.539007|1.709861|1.728086|1.912664|2.959229|2.476945|2.876291|2.789336|5.427936|3.229094|2.128496|3.378245|2.215839|2.308257|2.176152|2.079572|3.459608|0.088425|4.546863|6.430166|8.795084|17.734719|8.992027|5.630590|4.896306|5.592967|5.872638|0.098604|13.532640|4.879870|5.913419|4.047062|4.715792|0.096376|0.081905|4.301194|0.039954|0.041827|0.042928|0.046430|0.048323|0.051499|0.044175|0.054262|0.051221|0.054808|0.062489|0.073415|0.053955|0.060517|0.063704|0.058570|0.057855|0.051924|0.500000|
|1.589336|1.710587|1.667506|1.968466|2.913345|2.334559|2.508045|2.414553|4.345670|2.998082|2.079420|3.387521|2.054100|2.231807|2.300289|1.986600|2.716969|0.071583|3.429994|3.631926|4.967505|5.626011|8.840362|17.772896|9.017944|5.701277|5.626098|0.106427|12.541563|7.498233|2.945230|2.479650|3.308440|0.067533|0.060195|4.112857|0.040654|0.044051|0.045058|0.045751|0.047277|0.048000|0.042338|0.057200|0.054424|0.052009|0.054953|0.069033|0.057164|0.066371|0.069267|0.053273|0.056758|0.050436|0.124114|0.500000|
|1.989493|2.168595|2.084044|2.605715|3.896635|3.171504|3.351499|3.110052|5.338690|3.843036|2.708215|4.317418|2.516671|2.714108|2.886886|2.296770|3.544525|0.092852|4.610346|4.302819|5.589985|4.894683|5.605853|8.935994|17.717956|8.840142|9.081579|0.186375|7.435586|3.917763|3.228629|2.819990|3.978310|0.080418|0.071854|5.590651|0.049857|0.055120|0.056760|0.057129|0.059432|0.059894|0.051763|0.077243|0.071996|0.063223|0.065520|0.083850|0.070729|0.081428|0.091724|0.060417|0.064409|0.058312|0.106565|0.217619|0.500000|
|1.248430|1.336369|1.324244|1.480729|2.180958|1.731109|1.875299|1.847841|3.438204|2.303484|1.582266|2.614624|1.630038|1.747803|1.734915|1.632033|2.052917|0.054529|2.445084|2.759747|3.418290|4.429837|5.874532|4.897680|3.620050|3.196681|3.533733|0.066124|17.006952|17.656601|2.529630|2.118671|2.694209|0.055342|0.049851|3.045495|0.032568|0.034471|0.035106|0.036239|0.037271|0.038288|0.034306|0.042287|0.040713|0.041686|0.044915|0.053538|0.043972|0.049991|0.050175|0.044971|0.046837|0.041681|0.121752|0.146424|0.089112|0.500000|
|1.348773|1.440578|1.425541|1.612628|2.362162|1.886081|2.021477|1.953231|3.567882|2.432579|1.689790|2.781148|1.692135|1.807633|1.823967|1.657746|2.219494|0.059527|2.685725|2.964846|3.796495|4.763210|6.999256|6.714200|4.587117|3.757770|4.036115|0.075910|16.422879|17.563194|2.603934|2.199788|2.826863|0.057349|0.052176|3.359374|0.034975|0.037203|0.038217|0.038710|0.040448|0.041050|0.036696|0.046608|0.044299|0.043306|0.046104|0.055208|0.046185|0.052340|0.053640|0.045207|0.047304|0.042469|0.119955|0.225299|0.113340|0.300193|0.500000|
|1.353821|1.450732|1.419846|1.630175|2.408749|1.901599|2.059944|2.044928|3.783884|2.562339|1.757032|2.901694|1.813645|1.982911|1.998028|1.832784|2.219483|0.058225|2.688380|2.966997|3.800002|4.768087|7.005291|6.716405|4.588738|3.760191|4.037608|0.076132|16.423338|17.563227|2.605645|2.180497|2.848818|0.059056|0.052376|3.311592|0.035068|0.037608|0.038038|0.039326|0.039878|0.040954|0.036554|0.046557|0.045196|0.046157|0.049388|0.061208|0.050096|0.058338|0.058138|0.049881|0.053086|0.046515|0.120091|0.225087|0.113337|0.300183|0.298619|0.500000|
|1.704093|1.940947|2.031427|2.133085|3.380107|2.956222|3.577929|3.320650|6.560692|3.651012|2.382417|3.696012|2.426540|2.372320|2.165953|2.113112|4.831250|0.124748|5.774971|8.878433|6.503135|5.831727|4.121755|3.473077|3.584455|4.577070|6.007233|0.100640|6.365246|2.842007|17.565524|8.967819|7.647756|0.143840|0.127105|5.180131|0.044507|0.045435|0.047286|0.052739|0.056606|0.062339|0.051866|0.060118|0.055441|0.059802|0.070326|0.074318|0.054390|0.057997|0.063530|0.060662|0.056710|0.053214|0.183409|0.081134|0.084504|0.073735|0.075242|0.073444|0.500000|
|1.768533|2.038967|2.097833|2.253575|3.672432|3.171440|4.043079|4.056597|8.772528|4.316317|2.685324|4.128604|2.924946|2.870674|2.515257|2.548622|5.206740|0.121746|6.066679|8.872414|6.157963|5.306437|3.864688|3.340458|3.508950|4.511263|6.122642|0.103503|5.947553|2.698540|17.527255|8.840493|9.056577|0.199976|0.142816|5.251002|0.046096|0.047511|0.048375|0.056349|0.057248|0.064891|0.053482|0.062100|0.059039|0.070178|0.086970|0.092644|0.062190|0.067038|0.072735|0.074562|0.067905|0.062821|0.159982|0.078418|0.083584|0.069921|0.069936|0.072194|0.303661|0.500000|
|2.016340|2.357639|2.576755|2.557197|4.112392|3.805207|4.619593|3.872638|7.180882|4.153881|2.770390|4.204206|2.622597|2.422819|2.217108|2.116282|7.034318|0.207406|6.304443|6.725091|4.617950|3.776816|3.022253|2.816085|3.104379|3.960342|6.085107|0.107431|4.662195|2.222661|8.784816|17.620959|12.414535|0.179619|0.218025|6.930595|0.052697|0.052566|0.055992|0.063358|0.072179|0.081739|0.065108|0.072322|0.064158|0.065292|0.075913|0.073659|0.056565|0.057664|0.065933|0.060440|0.055368|0.054229|0.105262|0.067740|0.077486|0.057543|0.060652|0.058728|0.220094|0.173524|0.500000|
|1.881485|2.201061|2.370015|2.348856|3.810526|3.362075|4.180789|3.910603|7.856521|4.198053|2.698980|4.136015|2.760498|2.530934|2.234114|2.259418|5.551206|0.143025|4.985254|5.583299|3.995642|3.441552|2.763183|2.530449|2.718421|3.369448|5.007293|0.089995|4.375589|2.090296|8.741443|17.625228|12.402080|0.215730|0.228953|5.742775|0.049642|0.049509|0.051362|0.060742|0.064560|0.075411|0.060928|0.064554|0.059821|0.068156|0.083114|0.077381|0.056974|0.058119|0.064787|0.066239|0.058729|0.057481|0.099803|0.061534|0.068036|0.054866|0.055937|0.055792|0.204916|0.218679|0.300476|0.500000|
|4.755168|6.368803|7.330911|7.890981|10.750375|9.945482|6.116443|4.414971|6.283515|5.740797|5.009500|7.401411|3.186707|2.783816|2.828822|2.299163|5.123318|0.164099|4.058192|3.184338|2.822507|2.345798|2.170839|2.311658|2.752730|3.145046|5.497356|0.128039|3.351250|1.733494|2.838794|3.199672|5.334977|0.098638|0.113006|35.689404|0.111623|0.112958|0.138846|0.139933|0.236587|0.217147|0.145600|0.274173|0.155569|0.085165|0.082344|0.077378|0.075948|0.069719|0.090329|0.061483|0.058813|0.061925|0.060135|0.058907|0.078559|0.044235|0.048718|0.047929|0.071117|0.071739|0.093124|0.078997|0.500000|
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