Version2.0
2020-03-05T14:37:18Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
17-Feb-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc2c(c1)[nH]c(n2)[C@@H](C)NC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)c5ccc(c(c5F)F)C C39695786
RHF
6-31G(d)
(6D,7F)
Cc1ccc2c(c1)[nH]c(n2)[C@@H](C)NC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)c5ccc(c(c5F)F)C
C01[X(C27H32F2N5O2)]
198
C1
604
Cc1ccc2c(c1)[nH]c(n2)[C@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1F)F)C)C
Cc1ccc2c(c1)[nH]c(n2)[C@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1F)F)C)C
C[C@@H](NC(=O)[C@@H]1CN(CC12CC[NH2+]CC2)C(=O)c3ccc(C)c(F)c3F)c4[nH]c5cc(C)ccc5n4
InChIKey=VRRRYXASKJUGEM-MJGOQNOKSA-O
InChI=1S/C27H31F2N5O2/c1-15-4-7-20-21(12-15)33-24(32-20)17(3)31-25(35)19-13-34(14-27(19)8-10-30-11-9-27)26(36)18-6-5-16(2)22(28)23(18)29/h4-7,12,17,19,30H,8-11,13-14H2,1-3H3,(H,31,35)(H,32,33)/p+1/t17-,19+/m1/s1
InChI=1/C27H31F2N5O2/c1-15-4-7-20-21(12-15)33-24(32-20)17(3)31-25(35)19-13-34(14-27(19)8-10-30-11-9-27)26(36)18-6-5-16(2)22(28)23(18)29/h4-7,12,17,19,30H,8-11,13-14H2,1-3H3,(H,31,35)(H,32,33)/p+1/t17-,19+/m1/s1/fC27H32F2N5O2/h30-31,33H/q+1
Cc1ccc2c(c1)[nH]c(n2)[C@@H](C)NC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)c5ccc(c(c5F)F)C
C01[X(C27H32F2N5O2)]
198
C01
604
Cc1ccc2c(c1)[nH]c(n2)[C@H](NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(c(c1F)F)C)C
Cc1ccc2c(c1)N[C@H](N2)[C@H](NC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1ccc(c(c1F)F)C)C
C[C@@H](NC(=O)[C@@H]1CN(CC12CC[NH2]CC2)C(=O)c3ccc(C)c(F)c3F)[C@H]4Nc5ccc(C)cc5N4
InChIKey=BYMMYPWAIVFSLT-VUMVONDWSA-N
InChI=1S/C27H34F2N5O2/c1-15-4-7-20-21(12-15)33-24(32-20)17(3)31-25(35)19-13-34(14-27(19)8-10-30-11-9-27)26(36)18-6-5-16(2)22(28)23(18)29/h4-7,12,17,19,24,32-33H,8-11,13-14,30H2,1-3H3,(H,31,35)/t17-,19+,24+/m1/s1
InChI=1/C27H34F2N5O2/c1-15-4-7-20-21(12-15)33-24(32-20)17(3)31-25(35)19-13-34(14-27(19)8-10-30-11-9-27)26(36)18-6-5-16(2)22(28)23(18)29/h4-7,12,17,19,24,32-33H,8-11,13-14,30H2,1-3H3,(H,31,35)/t17-,19+,24+/m1/s1/f/h31H
4032.7425362475
-1661.787537
1-A
21856.8281
131
473
604
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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11.48774
-5.8237 1.6504 -9.6996
11.4333
|XX|YY|ZZ|XY|XZ|YZ|
-120.9041 -177.7640 -195.2429 8.9326 -20.3776 4.7294
|XX|YY|ZZ|XY|XZ|YZ|
43.7329 -13.1270 -30.6059 8.9326 -20.3776 4.7294
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
116.6636 2.2918 -60.1465 -102.9903 62.5508 54.3125 -50.0818 37.6062 -49.5421 15.5963
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198
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11.6642 18.6380 31.4975 35.1421 45.1471 60.1855 66.0473 69.9125 71.5174 83.3685 90.6236 97.1275 102.6729 139.6889 150.8297 160.4276 163.4552 173.0396 187.1213 193.1388 219.9244 227.5896 242.7716 262.4506 271.8214 284.3696 289.8982 298.0088 303.9206 312.1981 319.8679 331.2342 339.3432 340.3498 374.0378 380.7255 410.6047 420.9002 432.5445 448.9514 463.7026 468.0607 491.9611 499.4538 502.6329 510.3577 533.6341 549.1386 555.0254 577.1011 592.2783 611.1283 613.8111 652.7525 663.6100 665.5543 672.4724 691.4175 741.4308 758.8664 768.8312 795.5231 824.9636 831.7644 837.2737 846.5376 852.1595 862.0164 863.2673 874.6977 891.3593 905.5518 914.4365 942.3774 959.2138 971.5749 974.1196 985.5574 986.7653 1009.0474 1028.5303 1033.5673 1059.2869 1069.3633 1070.8773 1080.2123 1089.6884 1098.5469 1100.3985 1110.9416 1116.8698 1126.1893 1139.3904 1141.6276 1156.2933 1159.0827 1171.1464 1174.2207 1182.8610 1216.3324 1220.2537 1242.8746 1245.0787 1255.5567 1255.7497 1286.1125 1289.6159 1300.8705 1311.0992 1325.8808 1330.8194 1340.6150 1345.5249 1353.8165 1357.9588 1366.0209 1384.3160 1386.0576 1395.4542 1411.6975 1420.2085 1433.4264 1447.5451 1449.2352 1457.5996 1461.9216 1482.0193 1495.8083 1521.1059 1526.6051 1539.0905 1553.1430 1561.3583 1564.5470 1566.7935 1570.9753 1571.6644 1575.2190 1585.6907 1598.6081 1612.0038 1618.5962 1620.2581 1627.1283 1629.1528 1635.5236 1636.8950 1642.4475 1643.4347 1643.6409 1649.4996 1650.9721 1663.6167 1665.8019 1672.5522 1675.3183 1682.4330 1692.3188 1732.8640 1778.6779 1780.4782 1836.2826 1838.2827 1845.1437 1937.8336 1955.4945 3181.9220 3210.9507 3212.7662 3219.4124 3222.0031 3247.8617 3266.7240 3266.7339 3270.5929 3273.0660 3281.6039 3281.9824 3292.9314 3293.0121 3294.0344 3304.9984 3307.8406 3311.5826 3332.3184 3333.6546 3335.7619 3346.0256 3350.6650 3357.5739 3372.5881 3378.4576 3386.1496 3411.0973 3485.7429 3727.4781 3893.2695 3899.9651
5.2798 5.5950 5.0707 4.8774 5.4746 1.7148 2.1141 5.0482 3.9712 2.0064 1.5433 4.4281 3.8611 3.7394 4.5471 4.5022 4.2528 5.4923 4.2331 3.9616 3.5366 3.4190 3.0185 2.4845 1.8667 2.6012 3.6701 2.9230 3.5496 7.1084 4.1520 5.2245 4.9605 4.0896 4.9239 5.9509 2.0701 2.0390 1.5729 3.0318 3.2551 2.8224 4.4706 3.4272 2.9465 3.5580 8.9548 4.4457 1.2251 3.7920 3.3046 3.0719 4.1893 5.6767 4.8438 3.4436 3.5433 5.2958 3.3709 5.1770 3.7149 6.5824 5.2026 5.7001 4.1964 4.0861 5.1270 4.5172 4.3752 1.9973 2.7351 1.5424 3.9031 1.5820 2.4864 1.7525 3.3423 2.4729 1.5300 1.9480 2.9445 3.5017 2.9178 1.3679 1.8200 2.5023 2.5484 1.3693 1.8042 1.6319 1.8388 2.0667 2.5397 1.8134 2.2696 2.5670 1.4960 1.5240 2.5437 2.3439 2.4381 1.7297 2.4280 2.0214 2.5660 1.4382 1.5547 2.3067 2.0168 2.1446 1.1503 2.3482 2.1238 1.7225 2.0848 3.3017 2.3095 2.4908 1.9370 3.4086 2.4863 1.8119 1.2699 1.3936 1.3972 1.2114 1.4582 1.5327 1.4499 1.5859 1.5069 1.4155 1.6539 1.2621 3.5289 1.2492 1.2467 1.3523 1.4092 2.1871 1.2072 1.5044 2.1136 1.0435 1.0440 1.1290 1.0460 1.2438 1.1297 1.1714 1.1011 2.1619 3.1929 1.1171 1.2679 2.0964 1.2090 1.8385 4.2956 7.8178 6.6007 5.5743 7.9435 1.0875 12.3279 9.7030 1.0765 1.0377 1.0855 1.0366 1.0369 1.0689 1.1013 1.0902 1.0652 1.0612 1.0610 1.1027 1.1023 1.0650 1.1026 1.1036 1.1037 1.0995 1.1087 1.1045 1.1101 1.0888 1.1025 1.0909 1.0952 1.0933 1.0913 1.0953 1.0743 1.0816 1.0823 1.0796
0.0004 0.0011 0.0030 0.0035 0.0066 0.0037 0.0054 0.0145 0.0120 0.0082 0.0075 0.0246 0.0240 0.0430 0.0609 0.0683 0.0669 0.0969 0.0873 0.0871 0.1008 0.1043 0.1048 0.1008 0.0813 0.1239 0.1817 0.1529 0.1932 0.4082 0.2503 0.3377 0.3366 0.2791 0.4059 0.5082 0.2056 0.2128 0.1734 0.3600 0.4124 0.3643 0.6375 0.5037 0.4386 0.5460 1.5024 0.7899 0.2224 0.7441 0.6830 0.6760 0.9300 1.4251 1.2568 0.8987 0.9441 1.4916 1.0918 1.7565 1.2938 2.4544 2.0861 2.3235 1.7333 1.7253 2.1936 1.9777 1.9210 0.9004 1.2804 0.7452 1.9230 0.8278 1.3479 0.9747 1.8686 1.4152 0.8777 1.1686 1.8353 2.2040 1.9290 0.9216 1.2297 1.7203 1.7829 0.9736 1.2872 1.1866 1.3514 1.5444 1.9425 1.3925 1.7878 2.0319 1.2089 1.2381 2.0969 2.0431 2.1389 1.5743 2.2177 1.8775 2.3841 1.4016 1.5234 2.2999 2.0426 2.2213 1.2003 2.4865 2.2654 1.8601 2.2651 3.6299 2.6076 2.8194 2.2223 4.0023 2.9547 2.1935 1.5678 1.7245 1.7490 1.5254 1.8870 2.0205 1.9766 2.1776 2.1031 2.0118 2.3755 1.8203 5.1040 1.8164 1.8145 1.9770 2.0877 3.2931 1.8483 2.3221 3.2692 1.6277 1.6326 1.7793 1.6513 1.9768 1.7977 1.8645 1.7651 3.4718 5.2064 1.8263 2.0897 3.4667 2.0163 3.1023 7.5998 14.5723 12.3286 11.0744 15.8156 2.1813 27.2754 21.8609 6.4213 6.3036 6.6013 6.3303 6.3423 6.6430 6.9242 6.8544 6.7135 6.6980 6.7320 6.9983 7.0426 6.8046 7.0487 7.1021 7.1153 7.1044 7.2538 7.2318 7.2778 7.1824 7.2926 7.2455 7.3397 7.3524 7.3726 7.5088 7.6910 8.8541 9.6657 9.6747
1.6385 1.9845 1.5847 1.5048 7.9615 0.2096 2.3644 3.4433 14.2571 0.5810 1.4548 3.4717 16.3172 0.4381 7.9149 2.0720 13.3453 0.4941 0.5444 1.1624 4.9576 3.6004 4.7857 3.2899 1.0076 16.9504 3.0046 6.9942 1.2315 2.4205 7.1962 6.6817 9.0198 1.3005 0.1216 14.0719 17.3912 29.7864 41.0591 30.5057 25.0503 6.0416 3.8196 10.0957 11.1737 19.5824 3.8212 2.7783 85.6292 3.0775 5.3501 2.3694 0.7081 5.4482 0.7174 3.9171 21.6484 12.1527 9.6440 15.9483 3.8794 1.7031 4.8981 1.5929 4.1813 0.4463 32.1496 27.7867 3.8764 3.9612 5.0845 39.3418 17.4600 16.0500 5.1016 12.2161 26.2213 6.9976 10.6759 3.4853 0.3200 20.1277 4.0632 5.8348 18.8649 8.9088 3.4827 0.5292 8.3344 13.7201 13.9119 1.8538 9.8777 4.5035 15.9401 14.1713 1.2827 3.5904 6.4079 28.5879 27.1955 1.7472 1.1733 3.8948 40.5593 13.7365 4.7314 6.9497 31.9242 41.4213 2.8102 67.1178 11.3604 54.1451 128.0707 19.4692 24.6195 15.3938 16.8521 35.1451 31.2645 3.7949 6.9548 18.2677 4.6687 15.3384 46.2721 97.0637 112.1733 47.2715 5.1231 46.0530 5.1102 6.0876 541.7390 1.7488 4.1316 3.1050 1.3791 12.2129 72.1806 46.5408 72.3701 7.5059 6.2125 12.5650 10.8782 29.0483 11.3339 19.9120 2.8199 134.1109 25.5188 32.4257 14.1349 82.0376 19.8099 281.1312 43.5815 15.5089 1.9424 33.7392 66.1445 70.8164 350.1882 292.0331 36.9458 32.1468 18.1095 17.3323 21.1333 15.5077 17.4168 6.4970 18.8184 13.7198 10.4204 13.7626 16.7959 0.8723 29.0988 19.4386 15.1514 4.3881 10.4540 3.7472 9.8179 28.6709 6.3033 16.7509 23.1460 5.4284 6.2985 1.5352 474.1843 74.6124 111.9055 40.9250
2.1825 0.7173 2.6973 1.7399 1.7075 3.1825 1.2025 0.5785 2.7358 1.1818 0.2648 1.6160 0.2778 0.2306 0.4323 0.5285 0.9313 0.1184 0.3620 1.3447 0.2707 1.0146 0.3603 1.5806 0.2087 1.0253 0.5775 1.6004 1.8443 2.0564 0.6958 2.8461 1.7507 1.2237 1.0296 2.3707 0.7137 2.8135 1.2178 1.2703 2.9458 1.2784 4.0503 0.8263 0.7090 0.4735 6.0981 2.7457 0.6595 2.4406 0.7539 2.4029 1.7445 1.4003 6.2655 0.9465 0.9772 17.2246 1.5373 9.4178 7.5304 2.1464 18.1816 1.0846 1.4893 2.5091 3.8032 3.5308 1.7412 2.6850 3.0676 0.9536 3.4443 1.5806 1.5972 3.1392 1.3167 3.1243 0.9651 6.7114 3.9943 5.1634 3.1859 0.8223 2.3186 0.9266 9.3912 2.1876 7.5922 1.7114 1.9568 6.2374 1.1414 7.2908 2.9836 1.4301 0.3217 0.3753 3.4460 7.5830 2.9201 9.6291 4.1335 3.2522 1.8504 2.7537 3.3774 1.9375 1.5803 7.1797 0.7367 1.8985 20.0855 7.3705 8.3144 2.6314 17.0029 27.0241 7.5979 82.2609 16.4609 2.8197 18.3942 7.0628 5.7315 5.1114 3.9267 3.4929 2.0047 3.0424 1.3975 2.4410 2.1982 3.3408 5.5393 23.3308 14.5652 1.9015 3.3783 3.6819 4.2445 8.2920 27.2784 20.9796 21.6500 15.7194 21.0162 11.5648 13.6810 6.8988 1.2805 7.4143 39.8738 5.9070 4.2326 1.8446 10.8894 1.7608 96.9659 3.2821 20.6889 25.9659 83.9813 1.9595 27.8825 5.7975 41.7209 190.5754 36.3772 119.4135 175.8229 82.7654 89.5472 67.2831 93.3634 86.0630 87.6527 89.9279 70.6888 122.2235 86.3319 86.7121 68.0971 66.6287 41.5569 36.0525 65.9679 57.9701 39.9545 47.3127 108.1761 106.3459 85.5343 92.8973 135.2702 54.9232 62.8490 32.0262
0.7390 0.7484 0.6817 0.7481 0.7500 0.7498 0.7500 0.6735 0.7266 0.7492 0.7011 0.7475 0.7197 0.6350 0.7455 0.3930 0.7439 0.5218 0.4554 0.6900 0.7441 0.2536 0.5427 0.2335 0.6124 0.6096 0.5648 0.2582 0.1774 0.6651 0.7392 0.6688 0.7110 0.4814 0.7093 0.7480 0.7344 0.4676 0.3083 0.4098 0.2711 0.7292 0.1293 0.1823 0.7417 0.6579 0.5683 0.3040 0.5317 0.2197 0.5185 0.4286 0.2803 0.6242 0.7025 0.7468 0.1474 0.1058 0.6745 0.0504 0.1008 0.2461 0.0818 0.7464 0.5430 0.5476 0.1480 0.4336 0.1465 0.3824 0.2928 0.6897 0.5537 0.5163 0.4428 0.3851 0.6729 0.7500 0.7457 0.1361 0.1423 0.2737 0.5351 0.4844 0.7224 0.0919 0.3069 0.2667 0.1219 0.4520 0.5205 0.6035 0.3698 0.7175 0.5201 0.6351 0.7397 0.7447 0.2823 0.3876 0.7500 0.4555 0.5684 0.3803 0.3885 0.6401 0.6610 0.6898 0.7371 0.7138 0.7464 0.7289 0.4718 0.7400 0.1723 0.1949 0.3814 0.0800 0.5190 0.3066 0.1246 0.1644 0.7477 0.3759 0.6039 0.7188 0.5402 0.7466 0.6289 0.3861 0.6337 0.5492 0.7466 0.5000 0.2709 0.4692 0.4556 0.6507 0.6795 0.7474 0.7266 0.7494 0.6081 0.7492 0.7489 0.4587 0.6975 0.5560 0.7412 0.5301 0.7500 0.7168 0.2322 0.7477 0.7239 0.6749 0.7151 0.4262 0.2878 0.4204 0.7297 0.5808 0.4854 0.7308 0.1778 0.1242 0.2240 0.0537 0.3519 0.0183 0.0350 0.2260 0.7468 0.5358 0.1326 0.1110 0.0886 0.7414 0.7274 0.1155 0.3742 0.7377 0.7491 0.6959 0.5617 0.7242 0.7214 0.6384 0.4023 0.4083 0.2135 0.2554 0.4244 0.1841 0.2732 0.4193 0.2321 0.1525
0.8499 0.8561 0.8107 0.8559 0.8571 0.8570 0.8571 0.8049 0.8417 0.8566 0.8243 0.8555 0.8370 0.7768 0.8542 0.5642 0.8531 0.6857 0.6258 0.8166 0.8533 0.4046 0.7036 0.3786 0.7596 0.7574 0.7219 0.4104 0.3014 0.7988 0.8501 0.8016 0.8311 0.6500 0.8299 0.8559 0.8469 0.6373 0.4712 0.5813 0.4266 0.8434 0.2290 0.3085 0.8517 0.7937 0.7247 0.4663 0.6943 0.3602 0.6829 0.6000 0.4379 0.7686 0.8252 0.8550 0.2569 0.1914 0.8056 0.0959 0.1831 0.3950 0.1512 0.8548 0.7038 0.7077 0.2578 0.6049 0.2556 0.5533 0.4530 0.8163 0.7128 0.6810 0.6138 0.5561 0.8045 0.8571 0.8544 0.2396 0.2491 0.4298 0.6971 0.6526 0.8388 0.1684 0.4696 0.4210 0.2173 0.6225 0.6846 0.7527 0.5399 0.8355 0.6843 0.7768 0.8504 0.8537 0.4403 0.5587 0.8571 0.6259 0.7248 0.5510 0.5596 0.7806 0.7959 0.8164 0.8487 0.8330 0.8548 0.8432 0.6411 0.8506 0.2939 0.3262 0.5522 0.1481 0.6834 0.4693 0.2216 0.2824 0.8556 0.5464 0.7531 0.8364 0.7014 0.8549 0.7722 0.5571 0.7758 0.7090 0.8549 0.6667 0.4264 0.6387 0.6260 0.7884 0.8092 0.8555 0.8417 0.8567 0.7563 0.8567 0.8565 0.6289 0.8218 0.7147 0.8514 0.6929 0.8571 0.8350 0.3769 0.8556 0.8399 0.8059 0.8339 0.5977 0.4470 0.5919 0.8437 0.7348 0.6536 0.8445 0.3019 0.2209 0.3661 0.1020 0.5206 0.0359 0.0676 0.3687 0.8551 0.6977 0.2342 0.1999 0.1628 0.8515 0.8422 0.2071 0.5446 0.8490 0.8565 0.8207 0.7194 0.8400 0.8381 0.7793 0.5738 0.5799 0.3519 0.4069 0.5959 0.3110 0.4291 0.5909 0.3767 0.2647
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 66 67 68
6 6 6 6 6 6 6 7 1 6 7 6 1 6 7 6 8 6 1 6 7 6 6 6 6 7 1 1 6 6 6 8 6 6 6 6 6 6 9 9 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
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 14.00307 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 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
8973.5537 32813.9092 37673.7021
0.99998 -0.00510 -0.00462 0.00516 0.99991 0.01268 0.00455 -0.01270 0.99991
1
0.00965 0.00264 0.00230
0.20112 0.05500 0.04790
16.78 26.82 45.32 50.56 64.96 86.59 95.03 100.59 102.90 119.95 130.39 139.74 147.72 200.98 217.01 230.82 235.18 248.97 269.23 277.88 316.42 327.45 349.29 377.61 391.09 409.14 417.10 428.77 437.27 449.18 460.22 476.57 488.24 489.69 538.16 547.78 590.77 605.58 622.34 645.94 667.16 673.43 707.82 718.60 723.18 734.29 767.78 790.09 798.56 830.32 852.16 879.28 883.14 939.17 954.79 957.58 967.54 994.80 1066.75 1091.84 1106.18 1144.58 1186.94 1196.72 1204.65 1217.98 1226.07 1240.25 1242.05 1258.49 1282.47 1302.89 1315.67 1355.87 1380.09 1397.88 1401.54 1418.00 1419.74 1451.79 1479.83 1487.07 1524.08 1538.58 1540.75 1554.18 1567.82 1580.56 1583.23 1598.40 1606.93 1620.34 1639.33 1642.55 1663.65 1667.66 1685.02 1689.44 1701.87 1750.03 1755.67 1788.22 1791.39 1806.47 1806.74 1850.43 1855.47 1871.66 1886.38 1907.65 1914.75 1928.85 1935.91 1947.84 1953.80 1965.40 1991.72 1994.23 2007.75 2031.12 2043.36 2062.38 2082.69 2085.13 2097.16 2103.38 2132.30 2152.13 2188.53 2196.44 2214.41 2234.63 2246.45 2251.03 2254.27 2260.28 2261.27 2266.39 2281.46 2300.04 2319.31 2328.80 2331.19 2341.07 2343.99 2353.15 2355.13 2363.12 2364.54 2364.83 2373.26 2375.38 2393.57 2396.72 2406.43 2410.41 2420.65 2434.87 2493.20 2559.12 2561.71 2642.00 2644.88 2654.75 2788.11 2813.52 4578.08 4619.84 4622.45 4632.02 4635.74 4672.95 4700.09 4700.10 4705.65 4709.21 4721.50 4722.04 4737.79 4737.91 4739.38 4755.16 4759.24 4764.63 4794.46 4796.39 4799.42 4814.18 4820.86 4830.80 4852.40 4860.85 4871.91 4907.81 5015.21 5363.01 5601.55 5611.18
0.612838
0.643886
0.644831
0.548359
-1661.174699
-1661.143651
-1661.142706
-1661.239178
3.235687D-04
MUNgauss
RevisionA2.0
retrievium
05-Mar-2020
DUDE Cc1ccc2c(c1)[nH]c(n2)[C@@H](C)NC(=O)[C@@H]3CN(CC34CC[NH2+]CC4)C(=O)c5ccc(c(c5F)F)C C39695786
RHF
6-31G(d)
(6D,10F)
C1
496.252407
|X|Y|Z|
128.787230 62.785530 36.450081
66.549320
29
|36.858105|
|12.606490|36.858105|
|7.549251|13.516047|36.858105|
|5.006621|7.812365|13.855256|36.858105|
|4.429869|6.828334|8.009313|13.657307|36.858105|
|5.046238|8.032955|7.001060|7.948273|13.745875|36.858105|
|7.567462|13.806542|7.907797|6.749595|7.806918|13.705346|36.858105|
|3.779666|5.129736|4.681501|5.428648|8.720675|13.821351|7.517775|53.358707|
|3.521811|4.484880|3.937311|4.296956|6.040542|8.955695|6.523327|26.056311|0.500000|
|3.193774|4.221812|4.268718|5.429474|8.917717|8.640049|5.325931|19.187841|0.252926|36.858105|
|3.357478|4.575582|5.112361|7.510300|13.671462|8.367465|5.285534|11.753577|0.167924|14.682877|53.358707|
|2.569244|3.178966|3.188215|3.832485|5.248398|5.231985|3.841147|10.473827|0.194382|12.545190|10.240254|36.858105|
|2.511899|3.047387|2.954494|3.406097|4.529188|4.896432|3.754680|10.131761|0.219597|9.025427|7.809638|17.603220|0.500000|
|2.381243|2.881146|2.896325|3.411463|4.394774|4.363343|3.394267|7.885601|0.152370|7.618330|7.856669|12.441253|0.246509|36.858105|
|2.281807|2.768828|2.864704|3.469210|4.441881|4.120270|3.182469|7.129151|0.132880|7.745108|8.696732|13.195228|0.257446|7.828940|53.358707|
|2.220572|2.662850|2.746234|3.266979|4.050573|3.801953|3.027121|6.300517|0.120122|6.117208|7.327354|7.792909|0.200301|5.131733|19.120995|36.858105|
|2.338226|2.796343|2.808377|3.257307|4.063076|4.027631|3.242413|6.778321|0.133944|5.994933|6.856332|6.922612|0.207424|4.527552|11.624337|15.886973|73.516695|
|1.985860|2.335618|2.463546|2.913389|3.389417|3.081478|2.552799|4.746635|0.090303|4.373079|5.854070|5.032866|0.128199|3.930732|10.652480|12.510268|14.136433|36.858105|
|1.844285|2.150713|2.270026|2.670285|3.071300|2.797644|2.338608|4.309712|0.082630|3.957209|5.289209|4.748685|0.119243|3.992706|10.092769|8.894053|10.580286|17.527285|0.500000|
|1.824499|2.097795|2.182476|2.496365|2.820259|2.644899|2.272776|3.993727|0.078125|3.428292|4.549554|3.804398|0.103731|3.085817|6.891343|7.418003|11.752719|12.404381|0.245373|36.858105|
|1.770808|2.020900|2.139483|2.441779|2.663069|2.445343|2.135746|3.552594|0.068597|3.008932|4.187730|3.162279|0.084444|2.652159|5.449022|5.224316|8.484688|8.069363|0.181975|13.023061|53.358707|
|1.831430|2.110411|2.288991|2.671555|2.875800|2.546885|2.201937|3.641435|0.068788|3.162852|4.602866|3.258044|0.083601|2.776700|5.684262|5.080329|7.737301|8.020164|0.193697|7.919731|17.920956|36.858105|
|2.090529|2.477574|2.707508|3.281316|3.679442|3.163704|2.628951|4.601955|0.084732|4.232529|6.294867|4.328513|0.106511|3.501075|8.083576|7.452010|10.289289|12.174510|0.245603|7.763057|11.132011|12.386386|36.858105|
|2.101029|2.506712|2.806583|3.496280|3.862684|3.186217|2.626382|4.567033|0.082542|4.320998|6.838952|4.374004|0.102056|3.787181|7.932371|5.849021|8.028436|7.434536|0.202875|5.009900|6.989800|7.426117|12.349240|36.858105|
|2.209053|2.635968|3.074244|3.892760|3.987950|3.160536|2.660471|4.271784|0.076300|3.870856|6.564457|3.611816|0.085749|3.230385|5.814248|4.236274|6.406603|4.841562|0.128595|3.792254|5.594844|5.713471|7.381609|12.518027|36.858105|
|2.623866|3.224402|3.908787|5.228534|5.177722|3.855576|3.204920|4.968503|0.086368|4.444272|8.152514|3.791523|0.090609|3.256770|5.757748|4.282240|6.850056|4.481636|0.111541|3.619838|5.235711|4.882184|6.529043|7.814057|12.749416|53.358707|
|2.708274|3.296469|4.151731|5.490662|4.909889|3.660983|3.151520|4.543548|0.079478|3.884369|7.034166|3.284117|0.079759|2.915007|4.789741|3.512374|5.774313|3.624100|0.092337|3.056736|4.448201|4.018753|4.895968|5.729935|9.177634|25.726263|0.500000|
|2.879698|3.669643|4.476519|6.481982|6.922289|4.740279|3.733267|6.089185|0.102021|5.732934|11.950751|4.572078|0.105672|3.838480|6.720697|4.763772|7.589501|4.603164|0.114216|3.590761|4.915763|4.365939|6.156966|7.399800|9.226964|25.371984|0.323655|0.500000|
|2.559672|3.088090|3.590766|4.471648|4.538864|3.643989|3.100686|4.754848|0.084661|4.087728|6.834000|3.558131|0.088818|2.943900|5.484685|4.495951|7.564420|4.850120|0.113125|4.186967|6.350688|5.757160|7.379682|6.491035|7.729262|17.274930|0.254470|0.255549|36.858105|
|2.408439|2.901759|3.198093|3.911010|4.371604|3.702170|3.064611|5.191930|0.093817|4.630745|7.137745|4.265821|0.107360|3.326330|7.104148|6.609798|10.909986|7.445340|0.152802|6.096370|8.761083|7.525818|12.277929|7.424011|6.473470|10.591724|0.158867|0.204461|12.537638|36.858105|
|1.623760|1.819955|1.910694|2.131331|2.282975|2.132804|1.907333|3.062825|0.059940|2.513108|3.474905|2.616757|0.071268|2.248055|4.291627|3.919689|6.733035|5.214302|0.128099|7.850734|19.078114|7.543620|5.217666|3.810730|3.287666|4.265610|0.076905|0.081562|3.772086|4.678771|36.858105|
|1.547041|1.720098|1.779737|1.960984|2.113408|2.014841|1.816049|2.921373|0.058055|2.360651|3.191918|2.493122|0.069367|2.152066|4.022950|3.662367|6.488261|4.580290|0.114966|7.087230|11.643757|5.321893|4.210481|3.218214|2.782788|3.660864|0.066797|0.071583|3.159630|3.881441|15.900317|73.516695|
|1.551918|1.722081|1.825585|2.019430|2.107073|1.952648|1.772014|2.741081|0.053372|2.223624|3.140025|2.259735|0.061011|1.982715|3.602527|3.131460|5.385838|3.955261|0.100701|4.991981|10.482477|6.305348|4.341070|3.425987|3.159808|4.089004|0.075703|0.076160|3.614435|4.064728|12.651365|14.453315|36.858105|
|1.394313|1.530382|1.614229|1.766976|1.833441|1.713486|1.570317|2.405258|0.047184|1.933492|2.711951|1.980876|0.053727|1.775213|3.114683|2.631803|4.520807|3.229535|0.085754|3.943239|7.208459|4.629333|3.414330|2.869472|2.674554|3.419783|0.064498|0.064354|2.891147|3.157215|7.663269|11.696233|13.700444|36.858105|
|1.326740|1.443620|1.527801|1.658124|1.694945|1.582439|1.465567|2.194606|0.043005|1.748463|2.471948|1.769257|0.047874|1.604193|2.732023|2.257531|3.894563|2.686571|0.071855|3.112012|5.401641|3.744161|2.899226|2.537168|2.452633|3.154663|0.060730|0.059014|2.633221|2.750048|5.050800|8.011016|7.892042|13.782763|36.858105|
|1.379590|1.497869|1.597402|1.728665|1.742757|1.616260|1.504864|2.211865|0.043090|1.755165|2.513032|1.744944|0.046990|1.579612|2.667934|2.191153|3.799277|2.568986|0.067855|2.887903|5.004783|3.627595|2.870381|2.538358|2.539887|3.318871|0.064777|0.061238|2.803389|2.816271|4.401862|6.794270|6.743762|7.876437|13.696572|36.858105|
|1.531641|1.676129|1.800924|1.962296|1.972658|1.812729|1.679869|2.465674|0.047677|1.964446|2.842574|1.927813|0.051677|1.720965|2.958298|2.459152|4.279057|2.898100|0.074694|3.244427|5.828915|4.300096|3.364700|2.900527|2.942811|3.918888|0.076105|0.071131|3.450541|3.411407|4.997917|7.287951|7.920250|6.958214|8.062434|13.791931|36.858105|
|1.638385|1.816469|1.947741|2.150782|2.201401|2.017767|1.843106|2.776073|0.053561|2.238464|3.226407|2.211056|0.059259|1.937334|3.462591|2.966625|5.152760|3.616515|0.090683|4.219106|8.321779|5.832956|4.259007|3.432400|3.354456|4.469098|0.084015|0.081156|4.105319|4.302233|7.462386|9.709612|13.797142|8.050523|6.960389|7.907774|13.843737|36.858105|
|1.849213|2.074283|2.244012|2.501336|2.554372|2.313350|2.099520|3.150239|0.060114|2.547629|3.728702|2.456843|0.065474|2.110891|3.836069|3.330458|5.856118|3.990103|0.096057|4.484607|8.625830|6.336681|4.990811|3.869639|3.864478|5.432602|0.100831|0.096975|5.480635|5.619237|6.526796|8.682174|8.057802|5.285686|4.678096|5.288993|8.211644|14.254934|97.533100|
|1.590414|1.731475|1.876009|2.028779|2.000528|1.829032|1.711229|2.447072|0.047091|1.933244|2.831796|1.861775|0.049748|1.666906|2.809865|2.302676|4.034149|2.637192|0.067761|2.845354|4.884341|3.733343|3.112103|2.759669|2.917532|3.998733|0.079703|0.071868|3.528533|3.288901|3.910733|5.884380|5.297651|4.686078|5.308657|8.112929|14.343758|8.214375|16.360080|97.533100|
|1.291359|1.387573|1.479633|1.584079|1.578898|1.468968|1.382417|1.994446|0.038921|1.568052|2.248848|1.549886|0.041761|1.419882|2.333049|1.881564|3.273160|2.151992|0.057394|2.354904|3.892450|2.876801|2.388437|2.182456|2.228123|2.930837|0.058322|0.054335|2.416624|2.368633|3.264761|5.240384|4.397399|4.990683|7.478175|12.635424|7.608099|5.035423|8.890872|15.262194|36.858105|
|17.555274|8.848129|6.748860|4.609775|3.978876|4.327898|5.888430|4.565414|0.086861|2.914321|4.208601|2.385751|0.064236|2.265947|2.898223|2.050243|3.781191|1.852690|0.048297|1.697771|2.252322|1.723447|1.954956|1.995199|2.114663|3.369199|0.071770|0.075004|2.368245|2.212217|1.520414|2.572960|1.461156|1.321168|1.262810|1.313468|1.450460|1.541026|3.882300|3.393024|1.236279|0.500000|
|17.592073|8.835456|5.556447|4.148969|3.950101|4.755460|7.263135|5.081309|0.100352|3.072754|4.230668|2.519107|0.069729|2.341021|3.015337|2.159190|4.084777|1.915100|0.049486|1.772555|2.319952|1.742396|1.980479|1.972414|2.036894|3.237875|0.067169|0.072434|2.346805|2.261740|1.570078|2.682321|1.492183|1.345661|1.277542|1.321088|1.459021|1.562973|3.942899|3.386983|1.236093|0.301889|0.500000|
|17.552397|8.846496|6.713957|4.598565|3.980615|4.330782|5.898256|4.564630|0.087079|2.915056|4.212499|2.378907|0.064760|2.182423|2.939690|2.138655|4.018966|1.939386|0.049801|1.803481|2.408706|1.825807|2.060561|2.049184|2.172578|3.534023|0.075061|0.077651|2.586056|2.400612|1.634789|2.765053|1.575023|1.413864|1.351598|1.414522|1.575944|1.677231|4.276732|3.712843|1.328329|0.302213|0.301928|0.500000|
|7.073432|8.889539|17.710204|8.990334|5.677846|5.017832|5.647968|5.042135|0.089512|3.477835|5.594382|2.729014|0.070605|2.524705|3.420226|2.429387|4.386009|2.234738|0.057641|2.005828|2.716892|2.143834|2.478037|2.581022|2.887157|4.919605|0.110456|0.110036|3.326325|2.892489|1.802680|2.981238|1.747246|1.554947|1.486090|1.564882|1.760646|1.878956|4.845705|4.171375|1.463098|0.194188|0.141273|0.191728|0.500000|
|4.095227|5.589252|8.949708|17.693729|8.807408|5.628804|4.887052|5.966560|0.099571|4.690649|9.017638|3.526147|0.085976|3.202590|4.545891|3.151404|5.437355|2.919097|0.075023|2.489057|3.384222|2.792383|3.407931|3.770770|4.486846|8.489198|0.198674|0.208963|4.873620|3.996199|2.165060|3.500603|2.078559|1.818804|1.716193|1.800952|2.050964|2.234093|5.849543|4.804468|1.653999|0.109060|0.095725|0.108385|0.217022|0.500000|
|6.958523|8.895522|5.613973|4.888037|5.584267|8.846428|17.721599|9.001565|0.182557|4.609684|5.855658|3.561435|0.100564|3.190807|3.998869|2.814710|5.441982|2.368716|0.060588|2.144541|2.721443|2.029702|2.385566|2.355158|2.348532|3.747042|0.074802|0.087220|2.710840|2.736469|1.804649|3.090317|1.671872|1.491776|1.392398|1.423020|1.577243|1.726056|4.379660|3.599739|1.310381|0.151441|0.221171|0.151779|0.123884|0.106411|0.500000|
|2.520062|3.039280|2.974346|3.410110|4.378300|4.618010|3.655445|8.423060|0.169963|6.996334|7.180220|8.799459|0.212286|17.594112|7.683363|4.175114|6.969752|3.279929|0.091038|2.687202|3.195716|2.436780|2.996476|3.197406|2.847351|4.000002|0.074775|0.095746|2.674879|2.945689|2.028395|3.474814|1.809488|1.629890|1.485204|1.469062|1.596823|1.780788|4.365260|3.505642|1.330874|0.066851|0.069590|0.063171|0.071637|0.087007|0.097187|0.500000|
|2.358293|2.862267|2.969966|3.579457|4.497450|4.172701|3.264521|6.929636|0.127375|6.868036|8.239399|8.785090|0.173404|17.561703|9.578619|4.705327|7.151854|3.855352|0.110952|2.980438|3.583111|2.842225|3.601181|4.155122|3.587821|4.808038|0.088080|0.116566|3.056679|3.356832|2.222295|3.731951|1.985827|1.780154|1.617446|1.599727|1.744075|1.953425|4.787279|3.815630|1.441799|0.063092|0.063432|0.060146|0.072496|0.095963|0.083398|0.301993|0.500000|
|2.109788|2.488358|2.490652|2.868310|3.541073|3.544696|2.883639|6.166368|0.125034|5.533765|6.053524|8.828126|0.214161|17.574568|9.668510|4.881160|7.594084|3.852416|0.112673|3.080367|3.551259|2.691123|3.297566|3.510238|2.942605|3.928961|0.071988|0.091471|2.661811|3.040588|2.228305|3.836366|1.951765|1.764137|1.588057|1.548657|1.671602|1.880574|4.544032|3.612061|1.391151|0.055968|0.058031|0.054236|0.061379|0.075860|0.076813|0.301423|0.299468|0.500000|
|2.119203|2.541370|2.667752|3.228346|3.971151|3.598288|2.851854|5.917572|0.110571|6.109733|7.589006|9.052112|0.185735|7.585363|26.110958|9.322260|10.887035|7.406573|0.229268|4.748884|5.291788|4.219887|5.851481|6.436116|4.505121|5.663031|0.096680|0.131858|3.806097|4.719084|3.067864|5.072273|2.607912|2.281444|2.006938|1.951923|2.146167|2.492323|6.109792|4.571184|1.711108|0.055651|0.056903|0.055796|0.065991|0.088679|0.073113|0.148080|0.213743|0.204022|0.500000|
|1.899697|2.180375|2.235558|2.526419|2.874789|2.759260|2.384856|4.188156|0.083019|3.498984|4.542021|3.815298|0.107993|3.020914|6.543936|7.251215|13.780555|8.739500|0.176341|17.655441|12.363376|5.981798|6.247101|4.247171|3.400059|4.655735|0.081236|0.095676|4.063241|5.920626|6.909116|12.233428|4.578188|3.636253|2.923520|2.749279|3.107645|4.004970|9.856102|6.227673|2.263507|0.048660|0.051584|0.052316|0.056778|0.068803|0.063002|0.074342|0.079405|0.083085|0.119069|0.500000|
|1.672808|1.901954|1.963806|2.219578|2.492753|2.369841|2.060314|3.595590|0.071427|3.042534|3.980081|3.469556|0.096039|2.923489|6.156191|6.036728|9.610547|8.730306|0.226616|17.612934|12.290236|6.177041|5.743337|4.252220|3.280408|4.178407|0.073650|0.084946|3.411276|4.559868|7.038198|12.862504|4.591134|3.881393|3.042076|2.744119|2.974103|3.739181|8.473556|5.821482|2.256263|0.043502|0.045409|0.045814|0.050414|0.061455|0.054567|0.070915|0.078102|0.083373|0.122006|0.302688|0.500000|
|1.833487|2.099137|2.302584|2.669403|2.789453|2.451652|2.151601|3.415833|0.064295|2.907846|4.325831|2.892988|0.074474|2.498775|4.809035|4.142487|6.616338|5.686426|0.140243|5.747376|12.329367|17.696972|8.675493|6.326019|5.801930|6.920031|0.119564|0.119751|6.321190|7.055602|6.827508|8.533645|6.930699|4.914266|4.129027|4.207749|5.303436|7.402123|18.928726|10.384451|3.277050|0.048008|0.048140|0.051245|0.060662|0.078616|0.054878|0.061978|0.071496|0.066648|0.098458|0.134662|0.130917|0.500000|
|1.699451|1.944665|2.105702|2.445182|2.620791|2.331476|2.025778|3.348366|0.063632|2.907317|4.200966|3.066701|0.078338|2.707148|5.356126|4.517418|6.738095|6.954676|0.199461|6.606899|12.327943|17.491579|8.789649|7.131230|5.382757|5.821621|0.100550|0.107724|4.589281|5.491805|6.354517|8.536165|5.587199|4.524032|3.693952|3.481795|3.912667|4.947648|11.083684|7.605133|2.802712|0.044809|0.045014|0.046845|0.055093|0.071371|0.052123|0.065706|0.077883|0.074069|0.115630|0.137443|0.163379|0.302317|0.500000|
|1.885660|2.208104|2.443275|2.957274|3.215249|2.736633|2.305600|3.942754|0.072822|3.619834|5.481990|3.822358|0.091108|3.486441|6.856504|4.971866|6.906307|6.588879|0.207997|4.735117|6.697201|7.130048|8.779935|17.564015|8.947332|7.680214|0.127187|0.147526|4.906427|5.460041|3.747696|5.654339|3.403156|2.929438|2.588359|2.547747|2.841885|3.315356|8.005137|5.986833|2.193737|0.050156|0.049482|0.051107|0.063240|0.088327|0.058251|0.081936|0.106779|0.092969|0.163615|0.108305|0.118074|0.165664|0.227911|0.500000|
|2.226105|2.698880|3.006333|3.824901|4.433806|3.608404|2.882507|5.315414|0.094433|5.355553|8.556407|5.535890|0.121300|4.776006|10.372069|6.595517|8.688492|7.087341|0.198033|4.589981|5.898732|5.504782|8.813906|17.632066|9.072797|9.659281|0.148998|0.220880|5.600974|6.471165|3.318714|5.173612|2.947851|2.517296|2.240364|2.233247|2.518097|2.933395|7.408026|5.439678|1.948487|0.058735|0.058175|0.059451|0.075380|0.112542|0.071394|0.107878|0.150822|0.119166|0.247600|0.111986|0.110613|0.131975|0.147810|0.303640|0.500000|
|2.043872|2.386486|2.762283|3.363092|3.353265|2.746705|2.379503|3.687283|0.067076|3.218541|5.240472|3.043015|0.074438|2.746474|4.847098|3.658889|5.687018|4.328135|0.115419|3.634830|5.694291|6.017365|6.520805|8.691036|17.616791|12.429527|0.218678|0.180579|7.227668|5.790745|3.435709|5.071634|3.452019|2.917897|2.711613|2.855632|3.348201|3.767094|9.676795|7.517171|2.496093|0.054486|0.052448|0.056514|0.073583|0.107039|0.059010|0.068256|0.083164|0.070869|0.103479|0.090178|0.088087|0.187894|0.159470|0.211598|0.174443|0.500000|
|2.185690|2.600174|3.058371|3.875568|3.894437|3.073175|2.602795|4.123008|0.073609|3.711464|6.328998|3.465569|0.081569|3.253632|5.378529|3.713340|5.654629|4.055195|0.112277|3.220411|4.614175|4.432601|5.427811|8.811641|17.626272|12.359042|0.225654|0.218607|5.625350|4.850867|2.801697|4.320962|2.709653|2.362118|2.196671|2.267837|2.567731|2.846115|7.168300|5.769590|2.030345|0.058930|0.055818|0.059198|0.080477|0.127068|0.063761|0.080200|0.103683|0.081995|0.118863|0.081061|0.079831|0.123444|0.122104|0.211358|0.222174|0.301059|0.500000|
|2.298331|2.690035|3.101435|3.699363|3.646137|3.030769|2.663187|3.968668|0.072247|3.332917|5.367311|3.010353|0.076277|2.570450|4.655050|3.808809|6.400141|4.325060|0.104126|3.951457|6.434450|6.044392|6.497921|5.782668|7.210842|12.398667|0.218690|0.180303|17.628394|8.690763|3.959200|5.750148|4.027092|3.185705|2.945069|3.221272|4.104535|4.850984|15.134917|9.659139|2.753381|0.059708|0.058741|0.065123|0.082239|0.113392|0.065768|0.065223|0.074333|0.065790|0.092041|0.104677|0.091040|0.209652|0.134072|0.130823|0.132007|0.225072|0.147223|0.500000|
|2.882947|3.505862|4.126631|5.049957|4.918964|3.968555|3.448920|4.955953|0.087913|4.062817|6.777967|3.392830|0.086325|2.804119|4.960788|4.023963|7.151911|4.066501|0.095722|3.645286|5.353117|4.464399|5.429755|4.868735|5.633890|12.358489|0.225787|0.218901|17.633559|8.837728|3.335350|5.123979|3.219898|2.622502|2.422856|2.601005|3.183281|3.684080|11.021387|7.521979|2.282525|0.072962|0.072581|0.082190|0.105974|0.149100|0.082734|0.072378|0.079829|0.069928|0.093725|0.102474|0.084048|0.134242|0.102261|0.107787|0.125631|0.147457|0.126830|0.301070|0.500000|
|2.669085|3.304049|3.583687|4.464696|5.377986|4.563714|3.609865|6.567742|0.115798|6.046397|9.157575|5.265233|0.131665|3.833240|8.468951|7.949774|14.012493|7.087601|0.146025|5.548874|7.049562|5.548651|8.732642|6.403810|5.532276|9.513638|0.147569|0.216054|9.049801|17.666545|3.956518|6.170762|3.401200|2.740672|2.409447|2.449065|2.890916|3.522973|9.883916|6.330607|2.100626|0.067227|0.069880|0.072999|0.087201|0.120903|0.088613|0.094239|0.105062|0.094841|0.144910|0.159213|0.118903|0.141170|0.123173|0.133201|0.178830|0.131231|0.123950|0.174330|0.223522|0.500000|
|2.284975|2.689576|2.896930|3.387192|3.713170|3.307463|2.834149|4.636016|0.086350|3.917619|5.727214|3.692844|0.097262|2.921337|5.982035|5.766357|10.428340|6.600818|0.136103|6.594297|10.114387|7.336253|8.782006|5.477932|4.916272|7.672511|0.127217|0.146926|8.978992|17.621399|5.568307|8.088057|4.728255|3.520267|3.015902|3.090641|3.828766|5.062811|15.890281|8.176125|2.548823|0.058030|0.060160|0.064038|0.073672|0.094654|0.071682|0.073054|0.080379|0.075660|0.110126|0.191825|0.133504|0.198661|0.144422|0.123880|0.134303|0.131704|0.107809|0.213116|0.211100|0.305995|0.500000|
|1.335931|1.464389|1.533944|1.676509|1.753924|1.652080|1.512620|2.341606|0.046241|1.881539|2.607197|1.957342|0.053417|1.764142|3.085486|2.601861|4.458731|3.187766|0.086298|3.962256|6.833008|4.249127|3.219769|2.727769|2.489706|3.164067|0.059514|0.060415|2.624325|2.917599|7.201046|12.578977|8.964045|17.752651|8.923382|5.622459|4.999308|5.707064|9.569627|8.342533|4.070274|0.035201|0.035985|0.037462|0.040914|0.047676|0.040123|0.044931|0.048914|0.049184|0.063028|0.100801|0.113869|0.118108|0.119338|0.078344|0.067407|0.074106|0.061776|0.078415|0.066364|0.071745|0.089220|0.500000|
|1.234552|1.335760|1.407957|1.519748|1.552400|1.457402|1.355943|2.023834|0.039832|1.604907|2.257487|1.631774|0.044284|1.494808|2.501730|2.042802|3.524834|2.397418|0.065051|2.744732|4.561850|3.177920|2.538146|2.268675|2.192539|2.812483|0.054488|0.053079|2.301004|2.396454|4.130219|6.899125|5.635750|8.956826|17.733766|8.937487|5.703305|4.998629|8.328789|9.589920|6.918372|0.032754|0.033114|0.034886|0.038127|0.043618|0.035935|0.038577|0.041852|0.041312|0.051265|0.071865|0.076069|0.094825|0.089071|0.064856|0.056342|0.066747|0.055380|0.070497|0.059273|0.059305|0.071975|0.215881|0.500000|
|1.302331|1.400024|1.504089|1.613211|1.594984|1.473271|1.386548|1.989301|0.038647|1.567858|2.267747|1.541861|0.041280|1.419757|2.316632|1.850056|3.195944|2.112597|0.056616|2.261586|3.722676|2.843999|2.381338|2.220223|2.311294|3.020424|0.060713|0.055540|2.457931|2.356826|3.016508|4.782265|3.951554|4.281546|5.837695|8.860677|6.764023|4.617812|8.538819|15.299497|17.568812|0.034764|0.034480|0.037215|0.041518|0.047170|0.036364|0.036977|0.040300|0.038519|0.047428|0.059989|0.059907|0.091111|0.077582|0.062157|0.054866|0.072900|0.058826|0.078666|0.064275|0.057938|0.069319|0.098981|0.150608|0.500000|
|1.296342|1.384853|1.471755|1.562804|1.551582|1.451087|1.375340|1.960850|0.038341|1.528796|2.189071|1.501283|0.040628|1.372123|2.239465|1.807436|3.179373|2.035971|0.053863|2.228334|3.627087|2.646787|2.249087|2.047947|2.099883|2.816790|0.056372|0.052468|2.339968|2.281037|3.030799|4.943590|3.955488|4.297039|5.858319|8.870911|6.766006|4.623531|8.554843|15.280257|17.572044|0.034417|0.034497|0.037227|0.040541|0.045142|0.036294|0.035903|0.038568|0.037248|0.045312|0.060455|0.059028|0.083224|0.070515|0.056515|0.051254|0.064685|0.053247|0.073587|0.062442|0.056675|0.068697|0.099514|0.151355|0.302601|0.500000|
|1.208058|1.294170|1.373100|1.466536|1.467698|1.372852|1.293495|1.872858|0.036705|1.470210|2.094484|1.464517|0.039574|1.350679|2.201510|1.766746|3.068964|2.014939|0.054309|2.209434|3.589014|2.626648|2.194777|2.020660|2.040182|2.663450|0.052915|0.049846|2.163971|2.147602|3.021280|4.968925|3.938449|4.728988|7.190069|8.890697|5.608924|4.186353|7.516818|11.072123|17.607788|0.032201|0.032237|0.034412|0.037680|0.042401|0.034197|0.035201|0.038052|0.036962|0.045013|0.058870|0.059748|0.081029|0.072354|0.056972|0.050487|0.062854|0.052134|0.067352|0.056793|0.053458|0.063761|0.112444|0.219590|0.301213|0.301280|0.500000|
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