Version2.3
2021-03-31T17:47:55Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
15-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1nc(n(n1)CC(=O)N2CCC(CC2)Oc3cccc(c3)C[NH+](C)Cc4ccoc4)C C14977245
RHF
6-31G(d)
(6D,7F)
Cc1nc(n(n1)CC(=O)N2CCC(CC2)Oc3cccc(c3)C[NH+](C)Cc4ccoc4)C
C01[X(C24H32N5O3)]
186
C1
544
C[NH+](Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cn1nc(nc1C)C
C[NH+](Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cn1nc(nc1C)C
C[NH+](Cc1cocc1)Cc2cccc(OC3CCN(CC3)C(=O)Cn4nc(C)nc4C)c2
InChIKey=VRQMNUKHSMSWBM-UHFFFAOYSA-O
InChI=1S/C24H31N5O3/c1-18-25-19(2)29(26-18)16-24(30)28-10-7-22(8-11-28)32-23-6-4-5-20(13-23)14-27(3)15-21-9-12-31-17-21/h4-6,9,12-13,17,22H,7-8,10-11,14-16H2,1-3H3/p+1
InChI=1/C24H31N5O3/c1-18-25-19(2)29(26-18)16-24(30)28-10-7-22(8-11-28)32-23-6-4-5-20(13-23)14-27(3)15-21-9-12-31-17-21/h4-6,9,12-13,17,22H,7-8,10-11,14-16H2,1-3H3/p+1/fC24H32N5O3/h27H/q+1
Cc1nc(n(n1)CC(=O)N2CCC(CC2)Oc3cccc(c3)C[NH+](C)Cc4ccoc4)C
C01[X(C24H32N5O3)]
186
C01
544
C[NH+](Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cn1nc(nc1C)C
C[NH](C[C]1[CH][CH][CH][C]([CH]1)O[C@@H]1CCN(CC1)C(=O)C[N]1[C]([N][C]([N]1)C)C)C[C]1=COC=[CH]1
C[C]1[N][C](C)N(CC(=O)N2CCC(CC2)O[C]3[CH][CH][CH][C]([CH]3)C[NH](C)Cc4cocc4)[N]1
InChIKey=BDXDRKZSODVVKP-UHFFFAOYSA-N
InChI=1S/C24H32N5O3/c1-18-25-19(2)29(26-18)16-24(30)28-10-7-22(8-11-28)32-23-6-4-5-20(13-23)14-27(3)15-21-9-12-31-17-21/h4-6,9,12-13,17,22,27H,7-8,10-11,14-16H2,1-3H3
InChI=1/C24H32N5O3/c1-18-25-19(2)29(26-18)16-24(30)28-10-7-22(8-11-28)32-23-6-4-5-20(13-23)14-27(3)15-21-9-12-31-17-21/h4-6,9,12-13,17,22,27H,7-8,10-11,14-16H2,1-3H3
2954.3151287811
-1424.0794483
1-A
34387.5824
117
427
544
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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10.46977
-30.5270 0.1965 0.6663
30.5349
|XX|YY|ZZ|XY|XZ|YZ|
-50.2813 -166.5439 -180.1042 -10.9666 18.2179 -6.6257
|XX|YY|ZZ|XY|XZ|YZ|
82.0285 -34.2341 -47.7944 -10.9666 18.2179 -6.6257
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-1724.8433 47.3439 -11.3027 -114.8158 74.3241 20.8176 -59.5740 -10.2404 0.8879 17.2734
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-35731.7873 -2515.7788 -1240.9443 -1778.2642 832.8670 -472.6386 -14.2834 -25.1344 -27.9133 -6485.0955 -7136.8285 -605.6049 -101.7754 -92.8403 49.7359
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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|
6.6007 12.3746 17.0806 26.8521 30.2671 37.2083 47.9841 50.7652 73.1575 77.8389 83.2062 92.4216 99.6333 121.2203 123.0189 138.2732 144.1651 174.9337 202.5139 221.7345 230.2054 253.5256 260.2800 265.0148 286.3041 292.7630 298.8352 311.2315 319.9483 332.7256 355.1155 359.8801 391.8202 416.0065 421.8737 464.0993 485.1646 489.8092 505.4323 523.0095 527.3931 529.8467 601.7251 619.3073 636.6522 654.6923 663.6096 666.0983 681.1128 700.4183 714.1758 728.9738 767.0114 772.0887 789.8327 794.8756 841.2248 856.9499 871.0034 877.7810 894.0327 910.1064 918.3372 923.9004 957.4301 966.9850 972.8612 994.5076 1001.1005 1003.1946 1005.9838 1017.5837 1032.7389 1050.0048 1053.6235 1074.4263 1076.1928 1079.4677 1084.7710 1099.3003 1102.1368 1115.4468 1115.8218 1131.6145 1154.5562 1158.2399 1168.2585 1177.4431 1180.0705 1183.3965 1202.7493 1212.8915 1217.6118 1227.3173 1241.4025 1247.4645 1262.9602 1275.7705 1284.6150 1294.1760 1325.2773 1334.4548 1341.4427 1356.4128 1374.0280 1379.4885 1403.5424 1405.9754 1407.3820 1423.8488 1442.0079 1453.2218 1467.6080 1472.7277 1473.5710 1476.0109 1485.5295 1494.7892 1519.6340 1527.9139 1542.6720 1548.6501 1554.6235 1555.1301 1561.5514 1565.8531 1567.2679 1568.7748 1593.2047 1603.0078 1603.3840 1607.5035 1619.3890 1622.1410 1623.1033 1627.5224 1628.4364 1630.4862 1631.1600 1641.2190 1646.1781 1648.0296 1650.9502 1657.4510 1658.6963 1662.6798 1667.0076 1703.6331 1726.6632 1782.8747 1783.8716 1788.7973 1806.6769 1953.5453 3177.5590 3183.3656 3215.7896 3222.4624 3223.0504 3227.3944 3230.5057 3238.9829 3265.6352 3270.4386 3271.4924 3277.7671 3281.2636 3282.1183 3282.4423 3312.9436 3326.1290 3330.2489 3333.0762 3339.1979 3344.8229 3347.1440 3369.2211 3371.3382 3381.5063 3389.5354 3391.8958 3423.0820 3439.2807 3463.9717 3497.3824 3698.2194
6.1095 4.5847 4.4621 4.3624 4.1748 5.1343 4.7003 4.4987 4.8207 4.1295 3.4078 4.4169 3.7545 1.0708 1.0981 4.6448 3.8981 4.1075 3.6558 3.2087 3.5155 1.5033 3.2859 2.7671 3.5779 3.1056 2.3203 3.2880 3.3642 2.5438 3.1093 2.2930 3.3132 3.9107 4.4026 2.1401 2.8052 2.8112 3.2409 2.6304 2.8813 3.5331 4.6356 3.5665 3.7788 5.6540 3.9927 3.2871 3.7967 3.2031 4.1411 5.0984 3.9762 2.6458 4.3098 3.4011 5.2428 4.4102 1.2517 1.5305 1.5408 2.6617 2.3117 4.4444 4.8016 1.9799 2.3358 2.2349 1.6573 2.2356 1.4025 1.3741 2.0316 1.9841 2.2121 2.5138 2.7160 4.5483 1.7098 1.7521 2.4621 1.7135 1.6658 2.1981 2.2492 3.6811 2.9571 1.5836 1.5754 3.0702 1.6134 1.5502 1.6082 2.2354 1.9652 1.8289 2.7185 1.3585 1.2582 1.9987 4.0166 1.6267 1.9739 1.6216 1.4464 2.4787 2.3338 1.2915 1.2851 2.1055 3.0967 1.3875 1.3299 1.2677 1.5698 1.3574 1.3921 2.8058 1.3332 1.5611 1.5593 2.3296 1.2835 1.3215 1.4478 1.4277 1.3669 1.7093 1.3299 1.6270 1.1977 1.5809 1.5893 1.0515 2.3482 1.1106 1.1043 1.0628 1.1446 1.0587 1.0958 1.1178 1.0917 1.8564 1.0699 1.1086 2.3844 3.9472 8.2817 5.4110 5.2861 7.5608 5.5454 11.6297 1.0758 1.0762 1.0435 1.0609 1.0373 1.0852 1.0631 1.0695 1.1056 1.0583 1.0370 1.1057 1.0597 1.0974 1.1023 1.1038 1.0956 1.1110 1.1018 1.1094 1.0909 1.0920 1.0914 1.1067 1.0929 1.0939 1.1097 1.0938 1.0963 1.1005 1.1058 1.0786
0.0002 0.0004 0.0008 0.0019 0.0023 0.0042 0.0064 0.0068 0.0152 0.0147 0.0139 0.0222 0.0220 0.0093 0.0098 0.0523 0.0477 0.0741 0.0883 0.0929 0.1098 0.0569 0.1312 0.1145 0.1728 0.1568 0.1221 0.1876 0.2029 0.1659 0.2310 0.1750 0.2997 0.3988 0.4617 0.2716 0.3890 0.3974 0.4878 0.4239 0.4722 0.5844 0.9889 0.8059 0.9024 1.4279 1.0360 0.8593 1.0378 0.9258 1.2444 1.5963 1.3782 0.9293 1.5841 1.2661 2.1859 1.9082 0.5595 0.6948 0.7256 1.2990 1.1487 2.2352 2.5933 1.0907 1.3025 1.3023 0.9786 1.3256 0.8362 0.8383 1.2767 1.2888 1.4469 1.7097 1.8533 3.1226 1.1854 1.2475 1.7621 1.2561 1.2220 1.6584 1.7665 2.9095 2.3779 1.2936 1.2926 2.5333 1.3751 1.3437 1.4048 1.9839 1.7843 1.6769 2.5548 1.3027 1.2234 1.9723 4.1564 1.7068 2.0928 1.7578 1.6090 2.7792 2.7088 1.5042 1.4998 2.5150 3.7938 1.7264 1.6877 1.6200 2.0083 1.7424 1.8100 3.6938 1.8140 2.1473 2.1864 3.2918 1.8276 1.8830 2.0800 2.0625 1.9782 2.4786 1.9888 2.4633 1.8141 2.4068 2.4555 1.6302 3.6448 1.7332 1.7253 1.6646 1.7943 1.6802 1.7496 1.7888 1.7531 3.0047 1.7344 1.8057 3.9039 6.7499 14.5473 10.1338 9.9108 14.2541 10.6647 26.1497 6.4000 6.4259 6.3581 6.4907 6.3486 6.6598 6.5370 6.6110 6.9470 6.6694 6.5391 6.9993 6.7220 6.9651 6.9976 7.1378 7.1414 7.2598 7.2120 7.2880 7.1910 7.2083 7.2994 7.4108 7.3631 7.4049 7.5219 7.5515 7.6402 7.7802 7.9693 8.6917
0.3464 0.4771 1.0739 1.3436 1.5368 0.5966 0.3200 0.8875 1.2961 1.4622 0.0910 3.0891 0.5426 0.2645 0.3858 1.5858 1.0324 6.4760 1.8538 4.3898 1.6511 0.0320 1.4131 0.6725 4.9014 6.1649 4.8431 0.1487 4.4321 2.3664 3.2224 10.7163 0.6352 0.1893 18.5026 0.0712 5.1054 0.1488 1.2986 1.1805 0.8403 17.6324 1.5328 7.7810 10.6760 13.4387 4.5115 37.4325 4.3899 13.6881 9.9731 1.8900 22.1752 10.4924 11.5033 7.8602 7.7923 20.7833 40.6083 43.5579 4.3923 14.0728 5.4984 29.3898 79.6320 84.0315 29.2776 10.5198 20.6319 12.5412 2.3655 0.4363 34.4713 14.1724 19.8625 20.1432 4.2147 6.8953 0.6741 6.6996 7.4312 14.8850 20.7343 14.1297 52.4875 45.4801 1.6380 12.3591 1.5172 222.7221 22.7488 4.2146 15.3287 2.0935 71.0213 10.3323 40.9964 2.0371 2.9959 73.7818 50.2439 57.2038 22.5975 250.3197 5.1571 9.3799 5.7365 11.0110 18.7635 49.0090 460.1696 47.5355 13.6768 7.4842 8.9409 10.8831 34.2469 107.4574 13.6652 59.2195 46.3458 32.0641 23.1785 20.7342 9.1095 173.4174 42.0846 43.9414 35.6813 233.5798 12.4667 8.4761 140.0801 7.0159 15.2586 12.0036 1.5144 22.4043 14.2232 22.5909 0.6647 9.2521 1.4906 31.5886 35.3063 7.9688 86.0043 56.4928 34.8421 142.0227 1.1844 142.0050 114.5160 380.6063 14.7951 58.4132 17.2494 31.9308 22.2504 11.1943 24.7084 30.4016 31.4698 2.5553 3.8550 52.1059 10.1785 6.2180 22.6519 15.8212 21.5777 0.4679 5.9664 3.4963 10.3715 11.5665 2.0430 1.5788 3.0359 8.2645 0.1312 7.4277 0.6657 0.4839 0.7936 34.9562
0.3710 1.0710 0.6707 1.3425 0.8213 1.5988 1.3657 2.2028 0.5789 2.4552 3.1051 1.4579 1.1499 0.1876 0.1299 1.4580 0.7377 1.0981 0.7166 0.5349 0.7314 0.9853 1.5999 0.4224 1.0596 2.4708 0.4774 0.5694 0.7867 0.5114 1.3943 0.1969 0.9036 0.5437 0.7225 1.6082 1.1439 1.1743 2.3580 0.1828 0.5829 0.6559 1.9345 0.5787 1.8212 3.4294 12.4668 3.6624 0.8787 1.5853 1.7822 2.9157 4.3783 0.8767 0.4363 1.7389 4.0463 11.0161 2.6092 3.8320 1.2859 12.7873 2.4502 12.9905 0.8825 2.6356 7.0889 0.4004 2.2661 1.3803 2.3273 1.8076 1.5211 5.1420 3.5453 0.3071 9.2960 32.4048 13.0739 1.3924 5.3210 1.0576 1.3173 22.2971 5.8733 23.0397 11.0416 0.5490 1.2435 7.7093 1.4345 4.6247 9.0924 1.8903 8.0361 1.7752 4.6995 1.5548 3.3870 3.0832 2.6837 0.9794 7.0323 4.5164 2.2579 2.5597 22.4703 2.1477 22.9457 4.1830 25.1168 1.1302 1.2142 5.5252 7.1178 4.1127 0.7402 9.9786 1.8973 0.8585 3.7437 16.9147 5.2000 5.6927 4.1174 10.9176 22.1080 9.7022 1.0117 15.3435 8.0714 10.1372 2.4554 17.7842 8.5561 32.3937 13.7529 15.7777 4.2460 11.5233 31.6023 1.7170 7.4193 6.8605 1.1707 11.5332 1.2770 38.8236 14.7399 22.0835 18.1621 4.9322 28.5363 14.7226 17.6654 103.4257 84.8910 44.0992 170.0544 75.0766 78.5190 69.0547 43.8295 3.8339 54.6890 63.1206 164.0055 84.4734 72.7677 66.4375 34.2510 6.0787 78.4779 51.0064 75.0182 77.5761 55.9884 61.8265 37.4291 110.2736 41.2247 109.6342 45.5310 50.9904 118.3929 14.2874
0.7448 0.7476 0.7494 0.7445 0.7190 0.7493 0.7412 0.7495 0.6038 0.7460 0.6546 0.7464 0.7482 0.4182 0.5455 0.7297 0.0450 0.1369 0.5272 0.7420 0.7462 0.5215 0.6099 0.6708 0.7304 0.7422 0.7449 0.6819 0.2257 0.1911 0.7012 0.5002 0.3049 0.5829 0.7265 0.0248 0.2960 0.1087 0.6992 0.6491 0.5309 0.5502 0.7450 0.6923 0.3880 0.6067 0.2338 0.7289 0.0721 0.3502 0.4779 0.6614 0.1885 0.2921 0.7495 0.3957 0.6514 0.1926 0.4875 0.2541 0.6500 0.0628 0.2588 0.1219 0.6590 0.7324 0.7446 0.4851 0.6784 0.6945 0.4112 0.6333 0.5751 0.6631 0.5823 0.2851 0.1410 0.1016 0.3402 0.2446 0.6771 0.7342 0.7483 0.4753 0.2731 0.3942 0.1756 0.6419 0.7182 0.5814 0.1753 0.5914 0.3621 0.5642 0.0480 0.6361 0.7485 0.7018 0.7410 0.1809 0.5674 0.4231 0.7267 0.7144 0.7253 0.5922 0.3909 0.7483 0.6324 0.3010 0.1269 0.7360 0.7072 0.5089 0.7084 0.7446 0.5302 0.6715 0.7008 0.7154 0.5322 0.2224 0.6820 0.5531 0.5822 0.4609 0.7500 0.6790 0.7339 0.7386 0.3817 0.7239 0.5930 0.7495 0.4136 0.6859 0.7497 0.7130 0.5624 0.6653 0.6641 0.7081 0.7487 0.7496 0.1704 0.7082 0.5726 0.1569 0.1454 0.5617 0.2827 0.1670 0.7499 0.4316 0.3890 0.2302 0.0187 0.2867 0.0269 0.2442 0.0644 0.0974 0.6794 0.5825 0.0813 0.4918 0.0162 0.6097 0.7465 0.7500 0.7032 0.7403 0.6297 0.7496 0.1801 0.4091 0.3105 0.5314 0.3000 0.3397 0.7479 0.1790 0.4816 0.3438 0.2073 0.1596
0.8537 0.8556 0.8568 0.8535 0.8366 0.8567 0.8514 0.8568 0.7530 0.8545 0.7913 0.8548 0.8560 0.5898 0.7059 0.8438 0.0861 0.2409 0.6904 0.8519 0.8547 0.6855 0.7577 0.8030 0.8442 0.8520 0.8538 0.8108 0.3682 0.3209 0.8243 0.6668 0.4673 0.7365 0.8416 0.0484 0.4568 0.1960 0.8230 0.7872 0.6935 0.7098 0.8539 0.8182 0.5591 0.7552 0.3790 0.8432 0.1345 0.5187 0.6468 0.7962 0.3171 0.4522 0.8568 0.5670 0.7889 0.3230 0.6554 0.4052 0.7879 0.1181 0.4112 0.2174 0.7944 0.8455 0.8536 0.6533 0.8084 0.8197 0.5827 0.7755 0.7302 0.7974 0.7361 0.4437 0.2471 0.1845 0.5076 0.3931 0.8075 0.8467 0.8560 0.6443 0.4290 0.5655 0.2987 0.7819 0.8360 0.7353 0.2983 0.7432 0.5317 0.7214 0.0916 0.7776 0.8561 0.8248 0.8512 0.3064 0.7240 0.5946 0.8417 0.8334 0.8408 0.7439 0.5621 0.8560 0.7748 0.4627 0.2253 0.8479 0.8285 0.6746 0.8293 0.8536 0.6930 0.8035 0.8241 0.8341 0.6947 0.3639 0.8109 0.7122 0.7359 0.6310 0.8571 0.8088 0.8465 0.8496 0.5525 0.8399 0.7445 0.8568 0.5852 0.8137 0.8569 0.8324 0.7199 0.7990 0.7982 0.8291 0.8563 0.8569 0.2912 0.8292 0.7282 0.2713 0.2539 0.7193 0.4408 0.2862 0.8571 0.6030 0.5601 0.3743 0.0368 0.4456 0.0525 0.3925 0.1210 0.1776 0.8091 0.7362 0.1503 0.6593 0.0318 0.7576 0.8548 0.8571 0.8258 0.8507 0.7728 0.8569 0.3053 0.5807 0.4738 0.6940 0.4616 0.5071 0.8558 0.3036 0.6501 0.5117 0.3435 0.2753
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
6 6 7 6 7 7 6 6 8 7 6 6 6 6 6 8 6 6 6 6 6 6 6 7 1 6 6 6 6 6 8 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
4805.0519 60096.6974 62014.4748
1.00000 0.00076 0.00238 -0.00069 0.99961 -0.02775 -0.00240 0.02775 0.99961
1
0.01803 0.00144 0.00140
0.37559 0.03003 0.02910
9.50 17.80 24.58 38.63 43.55 53.53 69.04 73.04 105.26 111.99 119.72 132.97 143.35 174.41 177.00 198.94 207.42 251.69 291.37 319.03 331.21 364.77 374.48 381.30 411.93 421.22 429.96 447.79 460.33 478.72 510.93 517.79 563.74 598.54 606.98 667.74 698.04 704.73 727.20 752.49 758.80 762.33 865.75 891.05 916.00 941.96 954.79 958.37 979.97 1007.75 1027.54 1048.83 1103.56 1110.86 1136.39 1143.65 1210.33 1232.96 1253.18 1262.93 1286.31 1309.44 1321.28 1329.29 1377.53 1391.28 1399.73 1430.87 1440.36 1443.37 1447.39 1464.08 1485.88 1510.72 1515.93 1545.86 1548.40 1553.11 1560.74 1581.65 1585.73 1604.88 1605.42 1628.14 1661.15 1666.45 1680.86 1694.08 1697.86 1702.64 1730.49 1745.08 1751.87 1765.84 1786.10 1794.82 1817.12 1835.55 1848.27 1862.03 1906.78 1919.98 1930.04 1951.58 1976.92 1984.78 2019.38 2022.88 2024.91 2048.60 2074.73 2090.86 2111.56 2118.93 2120.14 2123.65 2137.35 2150.67 2186.41 2198.33 2219.56 2228.16 2236.76 2237.49 2246.72 2252.91 2254.95 2257.12 2292.27 2306.37 2306.91 2312.84 2329.94 2333.90 2335.28 2341.64 2342.96 2345.91 2346.88 2361.35 2368.48 2371.15 2375.35 2384.70 2386.49 2392.23 2398.45 2451.15 2484.28 2565.16 2566.59 2573.68 2599.41 2810.72 4571.80 4580.15 4626.80 4636.40 4637.25 4643.50 4647.98 4660.17 4698.52 4705.43 4706.95 4715.98 4721.01 4722.24 4722.70 4766.59 4785.56 4791.49 4795.55 4804.36 4812.45 4815.79 4847.56 4850.60 4865.23 4876.79 4880.18 4925.05 4948.36 4983.88 5031.95 5320.91
0.588715
0.617550
0.618494
0.522164
-1423.490734
-1423.461898
-1423.460954
-1423.557284
3.230924D-04
MUNgauss
RevisionA2.1
retrievium
31-Mar-2021
DUDE Cc1nc(n(n1)CC(=O)N2CCC(CC2)Oc3cccc(c3)C[NH+](C)Cc4ccoc4)C C14977245
RHF
6-31G(d)
(6D,10F)
C1
438.250515
|X|Y|Z|
44.754057 31.365614 177.201181
62.890388
28
|36.858105|
|12.761279|36.858105|
|7.612310|14.014514|53.358707|
|5.399189|9.115470|19.971899|36.858105|
|5.401097|9.188542|12.027728|14.251335|53.358707|
|7.766809|14.742135|11.651406|8.676704|19.139339|53.358707|
|3.959521|5.553707|7.292452|7.567307|18.150466|10.796451|36.858105|
|3.430484|4.499486|6.047229|5.827421|10.544654|7.854046|12.425901|36.858105|
|3.545866|4.631387|6.473078|6.084855|9.581410|7.464626|8.028320|15.921913|73.516695|
|2.816119|3.464180|4.601469|4.152119|7.014151|5.830289|7.685879|13.950431|15.084867|53.358707|
|2.484680|2.936742|3.928811|3.385253|5.326952|4.691078|4.984673|7.858358|12.476731|17.786956|36.858105|
|2.098965|2.435091|3.315894|2.829141|4.289423|3.784918|3.916659|5.275633|8.521189|10.550192|12.480639|36.858105|
|1.984018|2.278819|3.057610|2.587489|3.988569|3.576230|3.694448|4.506943|6.880986|8.990944|7.604646|12.529781|36.858105|
|2.157606|2.523609|3.375425|2.916829|4.624684|4.053699|4.548640|5.190854|7.307929|10.566798|6.564118|7.628903|12.493305|36.858105|
|2.584124|3.096712|4.032855|3.541906|6.010395|5.229870|6.511165|7.607599|9.429721|17.851211|7.777952|6.540449|7.561062|12.441572|36.858105|
|1.746262|1.980988|2.692350|2.253660|3.373160|3.037694|3.009081|3.498353|5.566274|6.230975|5.113122|8.054340|13.393273|7.837299|5.044861|73.516695|
|1.596236|1.784076|2.407218|1.983923|2.960609|2.718143|2.587075|2.891689|4.636699|4.926068|3.906244|5.287152|7.857858|5.903978|4.121815|25.350756|36.858105|
|1.589251|1.761010|2.341946|1.912530|2.888574|2.699007|2.517040|2.749350|4.365326|4.643721|3.574577|4.397724|6.506199|5.504851|4.074166|13.961708|13.720744|36.858105|
|1.437168|1.572666|2.090987|1.686816|2.520675|2.382594|2.146601|2.296614|3.705161|3.728061|2.844042|3.352679|4.419081|3.981138|3.183529|9.246233|7.929984|13.721782|36.858105|
|1.325318|1.445837|1.939980|1.560126|2.297665|2.165207|1.931016|2.063975|3.381130|3.285784|2.524820|3.002509|3.732497|3.348660|2.711867|8.209187|6.818726|7.897245|13.801376|36.858105|
|1.329572|1.458889|1.977262|1.598868|2.334413|2.175651|1.963163|2.123042|3.503516|3.382885|2.634236|3.245800|3.945380|3.437139|2.727626|9.442015|7.891886|6.860570|7.968056|13.668399|36.858105|
|1.446101|1.604109|2.183616|1.785570|2.614951|2.406361|2.232064|2.462665|4.042128|4.018128|3.179945|4.162585|5.219243|4.275624|3.223543|14.685121|13.636916|7.934214|6.908350|7.922396|13.797130|36.858105|
|1.216481|1.327122|1.809680|1.453909|2.095490|1.957055|1.734084|1.862255|3.118065|2.895486|2.249308|2.709852|3.099335|2.767747|2.279056|7.043322|5.019335|4.446801|5.050903|7.595218|12.638897|7.605829|36.858105|
|1.171580|1.276592|1.745410|1.400548|2.010384|1.876362|1.656046|1.746078|2.914613|2.677985|2.029731|2.390858|2.724017|2.553233|2.122459|5.982522|4.084803|3.768104|4.288347|5.961059|7.599950|5.502832|12.579037|53.358707|
|1.173891|1.276542|1.736689|1.391266|2.007392|1.881670|1.655940|1.732548|2.874533|2.659759|1.997622|2.325781|2.694071|2.564539|2.137754|5.805738|4.040686|3.941575|4.730492|6.736862|7.335755|5.132726|9.295888|25.707039|0.500000|
|1.221308|1.340372|1.846024|1.492030|2.133357|1.970202|1.765017|1.850994|3.077496|2.831541|2.116162|2.507451|2.847005|2.736032|2.243875|6.315210|4.131021|3.651867|3.867572|4.836910|6.212463|5.442204|7.633911|17.374147|0.261067|36.858105|
|1.073880|1.162217|1.591766|1.267662|1.805673|1.694476|1.468194|1.542122|2.600899|2.329114|1.767841|2.043046|2.260444|2.127834|1.819525|4.792328|3.125478|2.935349|3.297952|4.283646|4.971510|3.948899|7.612839|17.109587|0.258471|7.612651|36.858105|
|1.028891|1.110314|1.521344|1.207824|1.715968|1.613898|1.387678|1.438754|2.423586|2.150952|1.609361|1.828072|2.017008|1.947195|1.686182|4.170597|2.667414|2.564243|2.865583|3.531290|3.829484|3.193627|4.967665|10.334114|0.201162|6.254686|12.768734|36.858105|
|1.009729|1.090332|1.501685|1.192117|1.683054|1.578155|1.354793|1.395287|2.355380|2.066696|1.533621|1.730298|1.887014|1.848168|1.611479|3.861891|2.403007|2.287153|2.478259|2.925720|3.190597|2.815651|3.901144|7.446474|0.143008|5.570957|7.189315|13.175306|36.858105|
|0.966625|1.039267|1.427941|1.128584|1.593243|1.501392|1.276274|1.303992|2.200349|1.919900|1.415523|1.576234|1.718546|1.701023|1.501301|3.453316|2.139435|2.079906|2.265232|2.616214|2.744661|2.435561|3.206404|5.768382|0.118445|4.223747|5.181968|8.590595|14.233988|36.858105|
|0.956598|1.025391|1.401418|1.104976|1.567240|1.484517|1.256291|1.284074|2.162974|1.896517|1.401077|1.555329|1.708285|1.685230|1.491039|3.417583|2.146396|2.128769|2.371887|2.760505|2.805719|2.428940|3.259697|5.800413|0.125511|3.925199|5.234130|8.655576|8.641668|14.174063|73.516695|
|0.991258|1.064508|1.452173|1.147613|1.633870|1.546591|1.316517|1.356384|2.282346|2.020418|1.504728|1.686966|1.866546|1.816464|1.591582|3.785430|2.423218|2.401918|2.731511|3.301593|3.366388|2.805034|4.085240|7.619708|0.167987|4.642045|7.534994|14.143964|8.576676|8.819927|25.505388|36.858105|
|3.861648|5.362224|10.433955|12.757790|10.346518|7.132227|6.090043|5.268791|9.955396|5.399514|3.313076|2.885465|2.602959|2.916341|3.365424|4.118988|2.021167|1.911420|1.685397|1.576624|1.637485|1.840896|1.499414|1.972794|0.039731|1.561045|1.312582|1.250373|1.241857|1.170676|2.023452|1.180298|36.858105|
|17.570044|8.953121|9.205901|4.841171|6.321189|8.219153|3.509270|3.004001|5.447163|3.425628|2.225320|1.919839|1.831756|1.999408|2.351620|2.900773|1.501176|1.495450|1.361484|1.261114|1.264806|1.368985|1.162749|1.533192|0.031377|1.176558|1.035746|0.996924|0.981823|0.942610|1.656525|0.962039|3.636935|0.500000|
|17.611146|8.959599|7.669960|4.530095|6.699453|10.054547|3.838752|3.347107|6.008619|3.827019|2.485837|2.092805|2.001032|2.175809|2.627578|3.114653|1.611322|1.620428|1.467592|1.345586|1.340501|1.452804|1.221922|1.599292|0.032813|1.218927|1.075846|1.030506|1.007767|0.966219|1.706107|0.995796|3.355036|0.299794|0.500000|
|17.572824|8.961723|9.222705|4.847997|6.310484|8.210872|3.525364|3.224017|6.141580|3.627096|2.414343|2.041203|1.904942|2.035042|2.406505|2.994727|1.538343|1.524348|1.381166|1.279529|1.287898|1.400609|1.183090|1.546100|0.031525|1.181247|1.044788|0.999039|0.980159|0.937313|1.648404|0.961540|3.646434|0.302304|0.299805|0.500000|
|3.909298|5.189771|6.281002|5.779904|12.871865|10.608595|17.663946|8.768857|10.774535|9.500859|4.645801|3.699905|3.675538|4.629759|7.007787|5.275951|2.604874|2.603027|2.224306|1.973791|1.975577|2.224224|1.732668|2.255216|0.046391|1.753325|1.465910|1.388829|1.350117|1.277190|2.247510|1.325542|4.640228|0.096479|0.110224|0.094785|0.500000|
|3.435931|4.633299|6.513624|6.822320|12.517347|8.030849|17.558628|8.885935|11.310555|9.209176|4.535934|3.846011|3.706119|4.745020|6.237068|5.510529|2.658206|2.555627|2.180864|1.975478|2.023291|2.309129|1.791114|2.349588|0.047888|1.864543|1.524992|1.446494|1.420510|1.336250|2.326324|1.367411|6.450766|0.087900|0.091439|0.085642|0.302197|0.500000|
|2.563277|3.038894|4.143280|3.560094|5.404659|4.732728|4.765212|7.712836|15.025222|12.549992|17.710633|8.837575|5.533313|4.930666|5.680471|7.509755|3.325465|3.023626|2.485996|2.258589|2.376518|2.830832|2.077963|2.563617|0.051172|1.966234|1.662397|1.517379|1.454617|1.343609|2.355683|1.417416|3.529861|0.063400|0.070250|0.070340|0.118117|0.119473|0.500000|
|2.454840|2.833229|3.687442|3.080731|4.895331|4.536227|4.420955|6.337363|10.294092|12.419641|17.487850|8.830095|6.815446|5.725789|6.945810|8.279469|3.768091|3.607209|2.890585|2.527146|2.580130|3.049369|2.193660|2.678290|0.054175|2.016198|1.720667|1.565873|1.481923|1.373989|2.435769|1.474944|2.923870|0.060757|0.069466|0.066428|0.121146|0.108995|0.302871|0.500000|
|2.068747|2.420438|3.374279|2.918589|4.314277|3.712692|3.913232|5.165811|8.514463|9.430677|8.853509|17.557311|8.921672|6.889646|5.746169|13.247590|4.896439|3.939224|3.092067|2.854080|3.164317|4.090483|2.702369|3.290993|0.064635|2.597828|2.070016|1.857418|1.777590|1.611162|2.798148|1.699277|3.091513|0.052946|0.056572|0.055924|0.099301|0.111019|0.215197|0.173466|0.500000|
|1.945285|2.215463|3.013396|2.515063|3.743649|3.381846|3.273027|4.262783|7.293924|7.646525|8.851476|17.562450|8.877833|5.538479|4.896643|12.876898|5.121172|4.228993|3.307472|3.017343|3.295758|4.205185|2.779363|3.262349|0.064255|2.466347|2.065427|1.827434|1.717716|1.559878|2.743804|1.683554|2.560868|0.049511|0.053982|0.053106|0.086688|0.088485|0.210665|0.215223|0.301892|0.500000|
|1.950252|2.207216|2.912022|2.420377|3.757816|3.468796|3.410707|4.096244|6.343454|7.871209|6.852672|8.918568|17.554785|8.823297|6.774649|16.504970|7.363942|7.181762|4.792076|3.861522|3.889663|4.880244|3.025730|3.579362|0.073145|2.665078|2.198479|1.960412|1.815288|1.664541|2.973824|1.834818|2.381395|0.049866|0.055273|0.052093|0.097097|0.092343|0.140339|0.201201|0.174948|0.217565|0.500000|
|2.126794|2.510509|3.439559|3.019079|4.669588|3.974982|4.571690|5.087776|7.276510|9.459039|5.772375|6.918592|8.940363|17.552722|8.855553|12.966142|5.400375|4.712425|3.585655|3.159224|3.349387|4.205667|2.763161|3.530056|0.071560|2.865975|2.162194|1.987894|1.911350|1.750523|3.047794|1.837178|3.131721|0.055183|0.058765|0.055756|0.123062|0.141382|0.129754|0.132700|0.205315|0.141242|0.174277|0.500000|
|2.029645|2.336208|3.096283|2.627794|4.149117|3.730716|3.948660|4.194312|6.063325|7.665798|4.904348|5.520000|8.782920|17.549637|8.867560|12.318658|6.154639|6.410140|4.579081|3.694901|3.649886|4.391002|2.881122|3.666689|0.076654|2.872065|2.218965|2.043950|1.928519|1.784090|3.164488|1.921458|2.603612|0.052709|0.057309|0.052931|0.116170|0.114896|0.108198|0.128030|0.140548|0.123573|0.212599|0.302189|0.500000|
|2.558344|2.987319|3.780382|3.206407|5.449785|5.056010|5.466501|6.190588|8.284526|12.395573|6.906640|5.677449|6.751084|8.816678|17.483425|8.160647|3.964646|4.152606|3.270638|2.724187|2.669947|3.085384|2.220701|2.797974|0.057977|2.131340|1.770000|1.640023|1.555625|1.456593|2.593535|1.561056|2.962708|0.064340|0.073794|0.066235|0.175739|0.137808|0.142370|0.203205|0.131764|0.127291|0.197433|0.173508|0.215725|0.500000|
|2.734218|3.326140|4.318359|3.848292|6.723368|5.730179|7.733674|7.186888|8.815498|12.390920|5.643301|4.920314|5.539333|8.931412|17.680762|7.446296|3.579685|3.584184|2.908734|2.508344|2.508904|2.900898|2.128418|2.753317|0.056877|2.158480|1.744206|1.637189|1.577997|1.479608|2.606479|1.552011|3.611822|0.069738|0.077084|0.069390|0.251098|0.219639|0.127529|0.142010|0.129416|0.108065|0.139526|0.217551|0.215071|0.303553|0.500000|
|1.707797|1.896560|2.493979|2.039352|3.132235|2.944493|2.765223|3.016152|4.703686|5.195441|3.924873|4.611037|7.119255|6.345652|4.796990|12.406553|8.867972|17.779746|8.960494|5.650293|4.950745|5.631445|3.557351|4.257503|0.090998|3.080826|2.528176|2.261261|2.048815|1.889234|3.436262|2.146339|2.007912|0.044424|0.048699|0.045279|0.080978|0.077014|0.089892|0.112927|0.110771|0.119564|0.243317|0.139104|0.217133|0.142582|0.114940|0.500000|
|1.418124|1.540677|2.032842|1.628383|2.442326|2.335143|2.065490|2.181086|3.517236|3.496216|2.632787|2.985168|3.834579|3.590851|3.005205|7.453583|5.653620|8.953207|17.729837|8.946623|5.657200|4.971379|4.109753|4.994342|0.114456|3.308860|2.956283|2.646530|2.300660|2.146542|4.048213|2.594771|1.611144|0.037369|0.040460|0.037782|0.060167|0.057896|0.064205|0.075499|0.076119|0.081543|0.118152|0.089058|0.116036|0.087818|0.077315|0.217844|0.500000|
|1.241524|1.344620|1.802205|1.438876|2.109484|2.001936|1.752541|1.855255|3.059471|2.904088|2.218390|2.572223|3.092673|2.838897|2.375842|6.510755|4.922276|5.630160|8.933747|17.688179|8.834302|5.627116|6.999042|8.147434|0.201854|4.522196|4.557816|3.798402|3.045638|2.762105|5.340195|3.679846|1.451033|0.032931|0.035056|0.033332|0.049860|0.049704|0.055800|0.062005|0.068290|0.072072|0.089214|0.074940|0.086571|0.066701|0.061841|0.124483|0.215877|0.500000|
|1.435718|1.597124|2.195294|1.799704|2.606052|2.379723|2.211372|2.459192|4.089039|3.965836|3.170470|4.224558|4.893165|4.010542|3.075010|13.670993|8.975302|5.666471|4.971251|5.621071|8.867366|17.721797|6.979365|7.100904|0.127581|5.514257|3.905276|3.141298|2.833668|2.416510|4.199599|2.700890|1.880212|0.037782|0.039815|0.038774|0.060289|0.063895|0.080037|0.082650|0.120806|0.120175|0.121791|0.114278|0.109485|0.080205|0.077165|0.124292|0.107855|0.123349|0.500000|
|1.215948|1.329194|1.823354|1.466953|2.100192|1.952347|1.732625|1.875363|3.166758|2.903920|2.278636|2.775088|3.077574|2.713861|2.242965|7.061603|4.735118|3.969132|4.193318|5.593556|8.809691|7.233208|17.632807|12.369716|0.181932|7.175207|6.824597|4.537973|3.763886|3.046015|5.337723|3.647409|1.524549|0.032267|0.033790|0.032957|0.047642|0.049778|0.059095|0.061131|0.078139|0.079965|0.082025|0.076355|0.076614|0.060123|0.058017|0.090360|0.096399|0.141023|0.218686|0.500000|
|1.160930|1.258269|1.709536|1.364268|1.965245|1.850188|1.614101|1.731142|2.914123|2.673487|2.085899|2.467129|2.786136|2.486292|2.095018|6.087632|4.253430|3.991153|4.708036|7.021010|8.887041|5.781267|17.629612|12.396468|0.218732|5.622124|7.437095|4.849327|3.688162|3.108243|5.794222|4.173134|1.398661|0.030833|0.032475|0.031430|0.044967|0.045967|0.053798|0.057228|0.067508|0.071053|0.077293|0.068062|0.071886|0.057432|0.054385|0.090912|0.111106|0.205098|0.146758|0.301626|0.500000|
|1.181223|1.292658|1.781220|1.434968|2.045874|1.894041|1.682300|1.740854|2.893591|2.632376|1.941234|2.252994|2.540621|2.505435|2.091241|5.436943|3.476421|3.195130|3.407225|4.101446|4.783805|4.254614|5.575844|12.319022|0.226586|17.686386|6.996190|7.082874|6.950656|5.160270|8.161293|5.221585|1.501152|0.031747|0.032738|0.031681|0.046537|0.049534|0.050305|0.051465|0.064858|0.061101|0.066378|0.073107|0.073577|0.055257|0.056653|0.076964|0.083814|0.110709|0.118014|0.144561|0.126549|0.500000|
|1.309035|1.445860|1.988650|1.618991|2.331558|2.140972|1.953658|2.052006|3.374455|3.181764|2.362141|2.840248|3.321007|3.219063|2.560409|7.587740|5.075775|4.363456|4.480148|5.441115|7.135549|6.720788|7.127976|12.324967|0.223476|17.685614|5.564943|4.754949|4.326152|3.528820|5.968013|3.865110|1.693121|0.034943|0.036316|0.035050|0.053992|0.057622|0.060210|0.062127|0.081862|0.076410|0.085035|0.094359|0.094994|0.066998|0.068228|0.100313|0.103416|0.132367|0.182382|0.181897|0.143846|0.299471|0.500000|
|1.208738|1.327774|1.839479|1.487193|2.110486|1.942339|1.737688|1.835469|3.079962|2.791733|2.105464|2.508799|2.769009|2.625745|2.170540|6.154674|3.858964|3.305103|3.386270|4.114551|5.405388|5.113543|6.900999|12.346381|0.181845|17.635080|6.983172|5.576857|5.297851|3.936099|6.309661|4.094048|1.568227|0.032338|0.033383|0.032592|0.047519|0.051005|0.054924|0.055335|0.073257|0.069158|0.071314|0.077236|0.074759|0.056912|0.057798|0.078492|0.080911|0.106339|0.157370|0.213731|0.144639|0.298877|0.299213|0.500000|
|1.067044|1.156059|1.590562|1.267308|1.795495|1.679829|1.455678|1.536652|2.608039|2.312498|1.765739|2.049358|2.227388|2.081029|1.784350|4.738027|3.013678|2.754025|2.991566|3.767868|4.548021|3.835828|6.925149|12.381769|0.181967|7.077206|17.618932|8.870572|6.647262|4.678814|7.866584|5.681558|1.319766|0.028581|0.029602|0.028915|0.040108|0.042031|0.046466|0.047477|0.058225|0.057896|0.059668|0.059221|0.059414|0.047940|0.047411|0.066320|0.074127|0.107108|0.110530|0.203302|0.182067|0.174451|0.144311|0.214419|0.500000|
|1.049576|1.131403|1.543436|1.224470|1.747688|1.649320|1.417561|1.493070|2.524034|2.256187|1.723921|1.981756|2.190210|2.041524|1.760679|4.595074|3.019508|2.896534|3.328719|4.380977|4.859982|3.758541|7.369052|12.409130|0.221527|5.612266|17.634699|8.951022|5.493029|4.431978|8.537263|7.050700|1.260494|0.028084|0.029286|0.028408|0.039448|0.040621|0.045034|0.047038|0.055141|0.056146|0.060059|0.056885|0.059160|0.048031|0.046685|0.069451|0.083962|0.135867|0.101116|0.175978|0.242647|0.142859|0.126589|0.144689|0.302024|0.500000|
|1.022598|1.107171|1.532284|1.219045|1.713389|1.599264|1.378093|1.421533|2.406249|2.099775|1.558438|1.764140|1.905778|1.866929|1.625881|3.913719|2.396300|2.237985|2.372672|2.767145|3.094277|2.816847|3.760974|6.904992|0.126643|5.687032|6.233215|8.401915|17.792375|8.841036|10.462801|5.838899|1.278358|0.027630|0.028259|0.027601|0.037931|0.040285|0.041233|0.041554|0.050838|0.048599|0.050443|0.054180|0.053630|0.043288|0.044246|0.055806|0.060682|0.078069|0.080671|0.105074|0.096396|0.194786|0.122024|0.163209|0.181000|0.132188|0.500000|
|0.938552|1.007317|1.386172|1.093121|1.538058|1.450644|1.226292|1.246116|2.105986|1.822349|1.336972|1.477110|1.600367|1.596679|1.421331|3.180935|1.945761|1.895251|2.040649|2.307676|2.406031|2.179287|2.738281|4.721361|0.097016|3.560913|4.037294|5.811074|8.617023|17.845984|16.496847|6.061338|1.135125|0.025494|0.026030|0.025275|0.034065|0.035715|0.035372|0.036013|0.042039|0.040484|0.043003|0.045776|0.046413|0.038265|0.039123|0.048341|0.054100|0.067083|0.060312|0.073133|0.073657|0.119105|0.085424|0.093898|0.105051|0.098757|0.195426|0.500000|
|0.981817|1.051317|1.428155|1.125840|1.608065|1.529256|1.295155|1.335401|2.246121|1.992434|1.487590|1.660807|1.844618|1.788031|1.573960|3.714628|2.398146|2.424351|2.814922|3.411355|3.346675|2.744513|3.976804|6.935197|0.159887|4.055282|6.397086|8.590358|5.802380|6.049873|16.583187|17.808366|1.151420|0.026442|0.027478|0.026459|0.036376|0.037183|0.038843|0.040790|0.046062|0.046190|0.050918|0.049719|0.052747|0.043222|0.042533|0.060313|0.075483|0.109593|0.072209|0.096459|0.117749|0.120834|0.097739|0.099271|0.135298|0.190701|0.122792|0.130553|0.500000|
|3.467661|4.640227|8.232209|8.949437|9.026951|6.401055|5.975527|5.969099|12.218436|6.030750|3.778086|3.263044|2.838556|3.116480|3.566133|4.470888|2.156883|2.011842|1.759369|1.648730|1.726722|1.961956|1.578598|2.060292|0.041281|1.630677|1.367502|1.293576|1.281408|1.201331|2.074471|1.215250|17.582179|0.088872|0.085602|0.093467|0.124389|0.171923|0.115710|0.090137|0.098888|0.080160|0.071322|0.093546|0.075594|0.086112|0.102713|0.058481|0.046380|0.041941|0.056104|0.044848|0.040809|0.043247|0.049200|0.045751|0.038340|0.036477|0.036720|0.032253|0.032909|0.500000|
|3.423497|4.585911|8.052962|8.890195|9.194498|6.404310|6.106094|4.979206|8.652309|5.359552|3.218035|2.885282|2.667149|3.070145|3.482036|4.259126|2.094307|1.978302|1.743875|1.632168|1.696761|1.908689|1.551938|2.057560|0.041498|1.642688|1.363802|1.304150|1.300232|1.225956|2.113115|1.229705|17.544209|0.091616|0.084839|0.088069|0.131345|0.204748|0.092378|0.078493|0.086813|0.070359|0.067071|0.093726|0.076689|0.083670|0.106888|0.057594|0.046227|0.041672|0.054113|0.043741|0.040014|0.044049|0.049709|0.045726|0.038028|0.036210|0.037233|0.033060|0.033228|0.300355|0.500000|
|3.743611|4.902209|9.983919|9.054938|7.733307|6.051079|4.574913|4.109095|7.914675|4.436125|2.835332|2.518815|2.282885|2.509579|2.826990|3.676750|1.826151|1.729668|1.542444|1.454089|1.510836|1.684225|1.396919|1.844530|0.037100|1.457032|1.237031|1.182626|1.179001|1.114290|1.923173|1.117909|17.637637|0.100819|0.088614|0.100551|0.103684|0.132233|0.084349|0.070723|0.074787|0.063346|0.058538|0.074479|0.063142|0.070565|0.083360|0.050137|0.041058|0.037398|0.047921|0.039534|0.036330|0.039071|0.043561|0.040792|0.034629|0.033020|0.033757|0.030108|0.030275|0.300226|0.300716|0.500000|
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