Version2.1
2020-12-16T22:59:27Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
01-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1cc2cc(c(=O)[nH]c2cc1C)[C@@H](c3nnnn3C(C)(C)C)[NH+]4CCc5ccccc5C4 C06320975
RHF
6-31G(d)
(6D,7F)
Cc1cc2cc(c(=O)[nH]c2cc1C)[C@@H](c3nnnn3C(C)(C)C)[NH+]4CCc5ccccc5C4
C01[X(C26H31N6O1)]
186
C1
557
Cc1cc2[nH]c(=O)c(cc2cc1C)[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCc2c(C1)cccc2
Cc1cc2[nH]c(=O)c(cc2cc1C)[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCc2c(C1)cccc2
Cc1cc2NC(=O)C(=Cc2cc1C)[C@H]([NH+]3CCc4ccccc4C3)c5nnnn5C(C)(C)C
InChIKey=ZRLILBIXHQQGGK-QHCPKHFHSA-O
InChI=1S/C26H30N6O/c1-16-12-20-14-21(25(33)27-22(20)13-17(16)2)23(24-28-29-30-32(24)26(3,4)5)31-11-10-18-8-6-7-9-19(18)15-31/h6-9,12-14,23H,10-11,15H2,1-5H3,(H,27,33)/p+1/t23-/m0/s1
InChI=1/C26H30N6O/c1-16-12-20-14-21(25(33)27-22(20)13-17(16)2)23(24-28-29-30-32(24)26(3,4)5)31-11-10-18-8-6-7-9-19(18)15-31/h6-9,12-14,23H,10-11,15H2,1-5H3,(H,27,33)/p+1/t23-/m0/s1/fC26H31N6O/h27,31H/q+1
Cc1cc2cc(c(=O)[nH]c2cc1C)[C@@H](c3nnnn3C(C)(C)C)[NH+]4CCc5ccccc5C4
C01[X(C26H31N6O1)]
186
C01
557
Cc1cc2[nH]c(=O)c(cc2cc1C)[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCc2c(C1)cccc2
O=C1N[C]2[CH][C]([C]([CH][C]2[CH]=C1[C@@H]([C]1[N][N][N][N]1C(C)(C)C)[NH]1CC[C]2[C]([CH][CH][CH][CH]2)C1)C)C
C[C]1[CH][C]2NC(=O)C(=C[C]2[CH][C]1C)[C@@H]([C]3[N][N][N]N3C(C)(C)C)[NH]4CC[C]5[CH][CH][CH][CH][C]5C4
InChIKey=JUCDKHOPPURLPR-QHCPKHFHSA-N
InChI=1S/C26H31N6O/c1-16-12-20-14-21(25(33)27-22(20)13-17(16)2)23(24-28-29-30-32(24)26(3,4)5)31-11-10-18-8-6-7-9-19(18)15-31/h6-9,12-14,23,31H,10-11,15H2,1-5H3,(H,27,33)/t23-/m0/s1
InChI=1/C26H31N6O/c1-16-12-20-14-21(25(33)27-22(20)13-17(16)2)23(24-28-29-30-32(24)26(3,4)5)31-11-10-18-8-6-7-9-19(18)15-31/h6-9,12-14,23,31H,10-11,15H2,1-5H3,(H,27,33)/t23-/m0/s1/f/h27H
3427.4072028078
-1403.9817777
1-A
16649.2934
118
439
557
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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9.99684
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7.4710
|XX|YY|ZZ|XY|XZ|YZ|
-109.2638 -156.6472 -195.9437 3.3229 -5.9487 -18.5748
|XX|YY|ZZ|XY|XZ|YZ|
44.6878 -2.6956 -41.9922 3.3229 -5.9487 -18.5748
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-70.0983 10.4493 -26.8245 42.6265 -140.9653 14.8812 -43.0062 -19.9349 -73.8441 21.4402
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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|
14.0997 24.3795 32.2529 36.4014 49.1501 56.7949 68.2047 96.8390 109.9834 125.9885 134.8405 146.6712 151.4532 160.1441 178.7257 192.3949 198.9700 222.3756 250.0140 259.5990 265.0237 280.9496 288.6287 293.4012 304.3497 310.3495 327.2840 344.5174 349.3673 368.7032 388.2744 404.0542 406.2439 420.8929 432.4592 457.1214 470.5693 478.7569 487.2230 501.9800 511.2606 516.8746 529.4325 552.8940 561.5750 583.8677 602.6679 624.9937 639.2856 662.4245 695.8164 698.9755 722.8929 756.6578 782.9400 791.3880 805.3931 808.5747 810.8022 812.5507 846.2647 858.0036 862.8042 885.6177 901.8004 914.0483 930.2344 947.2455 971.3925 974.3737 988.8136 1000.4795 1005.2818 1016.4640 1019.3325 1058.8835 1065.8391 1088.6925 1095.1062 1103.1605 1106.2228 1124.9588 1132.2347 1134.6852 1138.1015 1145.8002 1149.8883 1154.8154 1158.6680 1167.1130 1182.1839 1198.5882 1215.3460 1218.0944 1237.0277 1240.5093 1255.1227 1274.7129 1289.8952 1298.5767 1305.9647 1311.1403 1315.0906 1330.4014 1358.9136 1366.4162 1368.6489 1377.0686 1382.0506 1392.6004 1410.3032 1411.8122 1417.5821 1426.9576 1440.4127 1447.6228 1478.2597 1500.7099 1521.7952 1533.0156 1555.1389 1560.2845 1563.6337 1565.9284 1568.9061 1578.8581 1587.0857 1592.1854 1595.4987 1616.6509 1619.1958 1621.4237 1623.6485 1627.2744 1627.7272 1629.6859 1630.8712 1635.3678 1637.1013 1638.7988 1645.0606 1646.8745 1650.2530 1655.5877 1658.3401 1663.8969 1669.5328 1672.9729 1719.0832 1765.2278 1789.3254 1811.4148 1812.8490 1834.9422 1900.5301 3211.1243 3216.6100 3217.0383 3217.0712 3230.0831 3240.9391 3245.6567 3264.5638 3266.8080 3273.3222 3277.9361 3281.7104 3292.0891 3297.5015 3302.0227 3303.5527 3304.0331 3313.9960 3332.6137 3336.4882 3354.1358 3358.9645 3361.3197 3366.6007 3370.4031 3375.1770 3386.2691 3386.4154 3401.5826 3491.6382 3831.4177
4.1874 4.5289 4.6711 3.2819 3.8183 3.9909 6.0355 4.8732 4.3736 4.6127 1.1387 3.2288 4.7059 3.3975 4.3143 3.1363 1.2947 3.5772 1.7206 2.1115 2.4209 1.9758 2.5901 1.9084 3.2118 2.4356 2.6184 1.4584 2.1734 3.0646 2.9417 3.7128 2.8479 5.0240 4.1033 3.0928 2.9830 3.1637 3.9676 2.9223 3.7035 3.0726 4.1390 3.8044 4.0923 5.3163 4.7844 3.1331 4.2157 6.5683 3.9676 3.9390 1.3390 3.6996 3.4918 5.0979 4.5502 5.3392 5.2084 5.7223 1.5898 2.7937 6.7376 3.1583 3.3378 5.7099 2.8430 3.3061 2.7497 1.5050 1.6213 2.0186 1.3777 1.6772 1.6603 1.5103 1.1977 1.8689 1.5049 1.5651 1.8250 2.2640 2.3458 3.5101 1.3519 3.4240 2.0372 1.4468 1.4538 2.9211 1.6120 2.1206 2.7895 3.1106 3.3275 1.8975 2.6704 2.9286 4.1194 5.2782 2.1419 1.3916 1.3026 2.0643 2.3519 1.8947 1.5218 2.2624 2.6839 1.7388 1.7833 2.9755 1.5995 1.4727 2.2035 3.8067 1.3651 2.4168 1.3379 1.5337 1.6554 1.3343 1.3598 1.2768 1.5597 1.2761 1.3834 6.9040 1.2140 3.3811 1.5093 1.0447 1.0563 2.2341 1.0565 1.0934 1.0784 1.3098 1.0433 1.0990 1.2721 1.3513 1.1443 1.0964 1.1090 1.0802 2.2286 2.3445 10.2676 6.1732 6.3626 5.8314 5.4377 6.1926 5.9685 1.0381 1.0377 1.0594 1.0460 1.0366 1.0391 1.0713 1.0900 1.1026 1.1020 1.0860 1.0922 1.1025 1.1013 1.1042 1.1027 1.1042 1.1029 1.0877 1.1044 1.0935 1.0937 1.0922 1.0909 1.0928 1.1011 1.0920 1.0935 1.0984 1.0806 1.0786
0.0005 0.0016 0.0029 0.0026 0.0054 0.0076 0.0165 0.0269 0.0312 0.0431 0.0122 0.0409 0.0636 0.0513 0.0812 0.0684 0.0302 0.1042 0.0634 0.0838 0.1002 0.0919 0.1271 0.0968 0.1753 0.1382 0.1652 0.1020 0.1563 0.2455 0.2613 0.3571 0.2769 0.5244 0.4521 0.3808 0.3892 0.4272 0.5549 0.4339 0.5704 0.4836 0.6835 0.6852 0.7604 1.0678 1.0238 0.7211 1.0151 1.6981 1.1318 1.1339 0.4123 1.2480 1.2611 1.8811 1.7390 2.0567 2.0174 2.2260 0.6708 1.2118 2.9551 1.4595 1.5993 2.8107 1.4495 1.7478 1.5287 0.8418 0.9340 1.1905 0.8203 1.0210 1.0164 0.9977 0.8017 1.3051 1.0633 1.1222 1.3158 1.6881 1.7718 2.6627 1.0317 2.6485 1.5871 1.1368 1.1499 2.3444 1.3274 1.7949 2.4276 2.7193 3.0000 1.7204 2.4786 2.8037 4.0382 5.2441 2.1523 1.4095 1.3273 2.1527 2.5589 2.0843 1.6796 2.5278 3.0204 1.9868 2.0897 3.4943 1.8937 1.7668 2.6937 4.7001 1.7576 3.2069 1.8256 2.1237 2.3588 1.9139 1.9588 1.8447 2.2620 1.8742 2.0531 10.3119 1.8208 5.2065 2.3315 1.6183 1.6406 3.4855 1.6493 1.7110 1.6900 2.0638 1.6475 1.7389 2.0284 2.1593 1.8361 1.7706 1.7970 1.7621 3.6600 3.8661 17.8778 11.3334 12.0023 11.2735 10.5291 12.2848 12.7018 6.3068 6.3258 6.4600 6.3786 6.3723 6.4307 6.6490 6.8440 6.9329 6.9567 6.8751 6.9302 7.0398 7.0555 7.0933 7.0903 7.1020 7.1365 7.1176 7.2438 7.2479 7.2705 7.2704 7.2847 7.3138 7.3903 7.3776 7.3886 7.4883 7.7620 9.3290
0.8972 0.5234 0.5887 0.2160 0.2080 1.5521 3.1940 0.4628 0.2328 2.0468 0.1113 0.5349 2.0552 0.4318 3.8832 1.2096 0.0976 2.2884 5.0948 3.7537 2.0357 6.9045 2.1519 7.5931 1.1772 4.7553 0.9301 1.1710 1.0074 4.7681 2.8458 3.3763 2.7154 13.0678 9.0386 0.1673 3.1061 1.2801 8.9182 2.8830 1.6798 6.9428 1.4605 0.9408 8.7706 21.3208 13.6053 30.3325 3.2338 26.1166 1.0533 3.0334 67.0793 1.4249 0.5369 4.3555 8.8560 5.0272 0.9457 0.0705 51.0213 11.8765 13.9338 13.9352 20.2979 6.4045 4.4766 11.9935 19.7848 25.5585 12.8552 30.8228 9.5595 0.1331 0.2655 10.1482 0.1303 2.5820 16.4311 6.6145 20.4874 9.6705 13.9457 31.9793 0.1598 10.2421 10.2343 1.7594 6.6189 10.5255 0.0815 9.1075 1.7401 5.7949 24.3489 1.9150 10.9222 66.1605 21.3478 7.4668 9.2574 9.1962 33.4739 2.9996 14.9514 4.6789 2.9395 91.9976 4.6331 44.8661 16.8156 26.6899 2.5922 11.4937 32.0128 8.2573 46.3689 22.8896 1.2858 7.1505 0.9557 24.5280 6.6656 9.0229 64.5808 2.2415 171.6010 24.4814 8.1966 105.1045 29.6990 0.1924 0.7807 8.6826 0.3876 11.0901 1.9856 3.6403 17.0672 2.1221 141.2167 27.8336 84.2153 38.1628 17.2137 3.4983 19.7984 12.8055 9.3862 114.0320 0.8471 6.9430 1.1226 195.2468 1079.5803 16.1556 36.3180 8.7022 23.1472 27.5684 4.9381 10.3481 3.5773 9.7028 20.7654 41.4818 14.4326 22.5667 59.9313 9.3423 13.9730 1.8226 37.5427 11.8591 10.3924 2.1166 14.8929 10.6825 2.6107 6.1904 5.4429 9.0349 10.2435 13.9773 264.2241 94.9339
0.4532 4.6560 5.8247 0.8957 4.3151 1.5541 1.2935 0.1849 1.9842 2.1929 0.2854 1.8262 1.2475 1.7194 2.5531 0.9778 0.7454 0.9158 0.6885 2.5887 0.4214 2.2335 2.0447 0.2296 0.4837 0.5814 0.2344 0.2652 0.6387 0.8646 0.1552 3.1515 0.5626 4.6286 2.1025 3.1664 3.0271 1.5604 3.0940 0.6591 3.8981 1.0145 1.3610 1.4611 4.2396 3.1973 0.9464 9.4213 6.3251 1.6645 1.3826 2.3657 3.3060 4.3134 2.5180 11.2051 7.0071 36.4034 1.4831 5.0113 1.5369 5.1105 1.2369 6.4760 2.7869 3.5670 1.4473 2.3561 1.6011 2.2014 2.8006 2.1066 3.1252 5.8551 4.8623 0.4196 0.1713 2.2117 4.3746 10.5001 1.8993 13.3910 9.1767 5.4540 0.0466 9.1811 1.8068 4.5864 0.3229 14.5294 0.4184 9.2539 3.2136 5.5639 5.7189 8.8720 15.3487 18.4152 5.6254 12.2509 3.3192 4.3850 5.3323 4.7365 1.2811 10.6721 10.3332 114.9131 5.9004 9.2186 10.5237 1.1785 13.4296 15.7120 149.7800 373.0184 27.1574 80.8250 12.9900 16.2663 8.8237 2.3482 12.4980 1.3870 11.3362 18.2042 30.9037 32.5438 0.7156 7.1749 104.7378 24.1166 6.7187 0.8202 13.9817 19.9833 20.5974 13.7692 14.9013 4.1900 64.6492 39.7699 19.8195 8.0890 8.5774 2.8859 9.6243 2.2111 10.5340 331.2648 11.8481 14.9137 21.8091 356.9730 61.2635 51.2756 352.3890 137.1929 14.8921 43.4368 188.3769 49.1378 58.4802 44.9427 156.6567 111.0666 28.0735 49.3843 56.5112 44.2251 78.7038 18.0660 144.1554 36.6401 52.4028 18.1944 89.2006 38.9558 91.6982 86.7002 68.1929 67.2504 84.6651 260.4195 22.8265 55.7714
0.7331 0.7500 0.7499 0.7498 0.7448 0.7497 0.7376 0.6294 0.6794 0.6622 0.7008 0.7178 0.7483 0.5457 0.4195 0.4126 0.7229 0.2301 0.3258 0.3207 0.5246 0.7453 0.6865 0.7360 0.4120 0.7435 0.1008 0.4691 0.6800 0.1560 0.7257 0.3259 0.5663 0.4152 0.3009 0.7223 0.6046 0.3980 0.0816 0.6713 0.7337 0.6060 0.6926 0.6236 0.5323 0.5031 0.7255 0.1050 0.3608 0.6724 0.6005 0.1458 0.6319 0.2448 0.2039 0.2916 0.2423 0.0871 0.2625 0.1302 0.1483 0.2366 0.5790 0.2471 0.5122 0.2843 0.5866 0.5924 0.7115 0.7500 0.6979 0.5150 0.7236 0.7499 0.7489 0.5261 0.5388 0.2996 0.6670 0.3859 0.6867 0.2513 0.2328 0.7059 0.6418 0.5152 0.4435 0.7284 0.7362 0.2436 0.7456 0.2541 0.3248 0.6739 0.3905 0.4907 0.4836 0.5568 0.6958 0.4901 0.4462 0.6683 0.4432 0.2771 0.6229 0.0454 0.7471 0.3170 0.4722 0.5175 0.3297 0.7281 0.1762 0.4858 0.3288 0.2510 0.2564 0.2836 0.4761 0.1710 0.6071 0.3388 0.6379 0.6619 0.3941 0.4712 0.1249 0.3381 0.5487 0.1453 0.2792 0.7493 0.7114 0.2153 0.7441 0.7500 0.7289 0.0627 0.7493 0.7209 0.3544 0.3652 0.7068 0.7420 0.7407 0.4343 0.7026 0.3740 0.2570 0.3584 0.6190 0.1762 0.7415 0.4190 0.2733 0.1010 0.0591 0.0284 0.6592 0.0417 0.0257 0.1071 0.7476 0.7500 0.7500 0.1894 0.5069 0.7340 0.6438 0.5910 0.7434 0.4519 0.7269 0.0943 0.7283 0.6852 0.3518 0.4008 0.4503 0.2977 0.3782 0.3053 0.7310 0.1460 0.2798 0.2317
0.8460 0.8571 0.8571 0.8570 0.8538 0.8569 0.8490 0.7725 0.8091 0.7967 0.8241 0.8357 0.8560 0.7061 0.5910 0.5842 0.8392 0.3741 0.4915 0.4857 0.6882 0.8541 0.8141 0.8479 0.5836 0.8529 0.1831 0.6386 0.8095 0.2698 0.8411 0.4916 0.7231 0.5868 0.4626 0.8388 0.7536 0.5694 0.1510 0.8034 0.8464 0.7546 0.8184 0.7682 0.6947 0.6694 0.8409 0.1900 0.5302 0.8041 0.7504 0.2545 0.7744 0.3933 0.3388 0.4515 0.3900 0.1603 0.4159 0.2303 0.2583 0.3827 0.7334 0.3962 0.6774 0.4428 0.7395 0.7440 0.8314 0.8571 0.8220 0.6799 0.8396 0.8571 0.8564 0.6895 0.7003 0.4611 0.8002 0.5568 0.8142 0.4017 0.3777 0.8276 0.7818 0.6800 0.6145 0.8429 0.8481 0.3917 0.8543 0.4052 0.4904 0.8052 0.5617 0.6583 0.6520 0.7153 0.8206 0.6578 0.6170 0.8012 0.6142 0.4340 0.7676 0.0868 0.8552 0.4814 0.6415 0.6821 0.4959 0.8427 0.2997 0.6539 0.4949 0.4013 0.4081 0.4419 0.6451 0.2920 0.7556 0.5061 0.7790 0.7966 0.5654 0.6405 0.2221 0.5053 0.7086 0.2537 0.4366 0.8567 0.8314 0.3544 0.8533 0.8571 0.8432 0.1180 0.8567 0.8378 0.5234 0.5350 0.8282 0.8519 0.8510 0.6056 0.8253 0.5444 0.4090 0.5277 0.7646 0.2995 0.8516 0.5905 0.4292 0.1835 0.1115 0.0552 0.7946 0.0800 0.0502 0.1935 0.8556 0.8571 0.8571 0.3184 0.6728 0.8466 0.7833 0.7430 0.8528 0.6225 0.8419 0.1724 0.8428 0.8132 0.5204 0.5723 0.6210 0.4588 0.5488 0.4678 0.8446 0.2548 0.4373 0.3762
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 6 6 6 6 6 8 7 1 6 6 6 6 6 1 6 7 7 7 7 6 6 6 6 7 1 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
12040.3717 19486.3076 27348.6748
0.99990 0.01385 0.00167 -0.01382 0.99969 -0.02079 -0.00195 0.02076 0.99978
1
0.00719 0.00444 0.00317
0.14989 0.09262 0.06599
20.29 35.08 46.40 52.37 70.72 81.72 98.13 139.33 158.24 181.27 194.01 211.03 217.91 230.41 257.15 276.81 286.27 319.95 359.71 373.51 381.31 404.22 415.27 422.14 437.89 446.52 470.89 495.68 502.66 530.48 558.64 581.34 584.49 605.57 622.21 657.70 677.04 688.82 701.01 722.24 735.59 743.67 761.74 795.49 807.98 840.06 867.10 899.23 919.79 953.08 1001.12 1005.67 1040.08 1088.66 1126.48 1138.63 1158.78 1163.36 1166.56 1169.08 1217.59 1234.48 1241.38 1274.21 1297.49 1315.11 1338.40 1362.88 1397.62 1401.91 1422.68 1439.47 1446.38 1462.46 1466.59 1523.50 1533.50 1566.39 1575.61 1587.20 1591.61 1618.56 1629.03 1632.56 1637.47 1648.55 1654.43 1661.52 1667.06 1679.22 1700.90 1724.50 1748.61 1752.57 1779.81 1784.82 1805.84 1834.03 1855.87 1868.36 1878.99 1886.44 1892.12 1914.15 1955.17 1965.97 1969.18 1981.29 1988.46 2003.64 2029.11 2031.28 2039.58 2053.07 2072.43 2082.81 2126.89 2159.19 2189.52 2205.67 2237.50 2244.90 2249.72 2253.02 2257.31 2271.62 2283.46 2290.80 2295.57 2326.00 2329.66 2332.87 2336.07 2341.28 2341.94 2344.75 2346.46 2352.93 2355.42 2357.87 2366.88 2369.49 2374.35 2382.02 2385.98 2393.98 2402.09 2407.03 2473.38 2539.77 2574.44 2606.22 2608.29 2640.07 2734.44 4620.09 4627.98 4628.60 4628.65 4647.37 4662.99 4669.78 4696.98 4700.21 4709.58 4716.22 4721.65 4736.58 4744.37 4750.87 4753.08 4753.77 4768.10 4794.89 4800.46 4825.85 4832.80 4836.19 4843.79 4849.26 4856.13 4872.09 4872.30 4894.12 5023.69 5512.56
0.583425
0.611026
0.611970
0.524101
-1403.398352
-1403.370752
-1403.369808
-1403.457676
2.947107D-04
MUNgauss
RevisionA2.0
retrievium
16-Dec-2020
DUDE Cc1cc2cc(c(=O)[nH]c2cc1C)[C@@H](c3nnnn3C(C)(C)C)[NH+]4CCc5ccccc5C4 C06320975
RHF
6-31G(d)
(6D,10F)
C1
443.255935
|X|Y|Z|
98.517361 74.975474 36.363223
64.520559
26
|36.858105|
|12.607969|36.858105|
|7.608424|13.906901|36.858105|
|4.998599|7.851646|13.557838|36.858105|
|3.807130|5.073535|7.617750|13.265169|36.858105|
|3.063781|3.916514|5.107056|7.813398|14.165187|36.858105|
|2.905281|3.752027|4.488994|6.709114|7.834346|12.949776|36.858105|
|2.462536|3.050692|3.495321|4.706594|5.372294|8.050353|15.697739|73.516695|
|3.348439|4.559216|5.205487|8.005940|7.003955|7.963003|14.061917|15.146921|53.358707|
|3.045105|4.000556|4.269657|5.800369|5.123629|5.800269|9.573146|14.117010|25.950329|0.500000|
|4.420447|6.807038|7.923014|13.718479|7.872037|6.781662|7.821577|9.611458|18.787127|0.256411|36.858105|
|4.999763|7.860508|6.891337|7.900633|5.138902|4.532527|5.156920|7.280985|10.717317|0.202144|13.664140|36.858105|
|7.472440|13.418212|7.945906|6.825732|4.507982|3.773715|3.935044|5.746263|7.056651|0.132767|7.915542|13.835810|36.858105|
|6.444305|7.498893|5.034645|4.430694|3.322231|2.922578|3.084434|4.741486|5.277257|0.105804|5.033311|7.636995|12.626661|36.858105|
|2.537348|3.051698|3.804163|4.952379|7.587987|12.490515|7.390640|11.685215|6.858653|0.116123|4.400825|3.329851|2.912637|2.374910|36.858105|
|2.549031|3.002355|3.793238|4.680090|7.221604|8.891727|5.531382|8.721706|5.728302|0.098298|3.941321|3.067831|2.778994|2.278371|17.671286|0.500000|
|2.341193|2.764072|3.335214|4.145757|5.622445|7.614608|5.841691|9.863171|5.909834|0.104349|3.822058|3.018993|2.665920|2.219478|12.584135|0.246639|36.858105|
|2.182249|2.574304|2.995923|3.705649|4.586381|6.152966|5.801571|10.815280|5.942078|0.109574|3.662681|2.959964|2.565679|2.170669|7.795550|0.159721|14.741768|53.358707|
|2.027700|2.338335|2.669504|3.154211|3.731959|4.500673|4.246540|7.726882|4.779887|0.090278|3.097537|2.608721|2.319448|2.001696|5.367022|0.124996|9.078905|19.511365|53.358707|
|2.053641|2.336556|2.698126|3.111075|3.742693|4.281609|3.764862|6.549422|4.330122|0.080477|2.932529|2.481322|2.260902|1.949245|5.255151|0.131844|8.931161|12.226644|20.732933|53.358707|
|2.242081|2.575161|3.074740|3.601754|4.647128|5.362092|4.261597|7.136943|4.744432|0.085460|3.250226|2.671669|2.439397|2.062975|7.344868|0.190910|14.196019|12.115673|12.373013|19.488678|53.358707|
|2.222930|2.484124|2.974379|3.307651|4.199513|4.382611|3.443035|5.678360|4.016013|0.072599|2.882757|2.425434|2.288537|1.951344|5.627556|0.173149|7.254424|7.151353|7.402753|10.618160|17.277129|36.858105|
|2.030563|2.218493|2.570008|2.767328|3.282521|3.355871|2.819366|4.724634|3.416450|0.063170|2.475087|2.153049|2.059227|1.794282|3.958530|0.115543|5.025841|5.782173|6.643944|9.765701|10.539967|12.426143|36.858105|
|1.998902|2.207950|2.611405|2.882801|3.630490|3.863276|3.096556|5.269507|3.584308|0.065643|2.544843|2.163087|2.044736|1.764102|5.201128|0.171078|5.873739|6.056780|6.007113|7.629653|10.519048|12.435573|7.609318|36.858105|
|2.627239|2.934969|3.646566|3.941465|5.099084|4.757734|3.563007|5.592255|4.286146|0.075851|3.231717|2.699326|2.602541|2.178840|5.478829|0.179053|5.943175|5.969364|5.802368|7.299359|10.448642|12.445828|7.643885|7.530001|36.858105|
|2.209594|2.611699|3.107591|3.901991|5.183931|7.615319|6.492201|12.670281|6.080155|0.109621|3.730880|2.946820|2.563212|2.148519|12.590747|0.253170|7.752564|8.951659|6.314676|5.835773|7.156442|4.237956|3.232798|4.349516|3.938154|53.358707|
|2.185674|2.606960|3.044185|3.878010|4.889441|7.384782|7.690131|18.171822|6.813451|0.125978|3.920657|3.095181|2.626439|2.208894|9.421612|0.183117|7.186028|9.844421|6.618916|5.727141|6.570319|3.766742|2.997503|3.710796|3.503238|25.395258|0.500000|
|1.910978|2.193359|2.550630|3.036910|3.827680|4.921173|4.375282|8.610585|4.545707|0.085065|2.902741|2.402397|2.144265|1.844047|7.485523|0.188774|6.559883|7.941852|6.211931|5.884467|6.957515|4.260279|3.317600|4.809948|3.667944|17.282605|0.254557|36.858105|
|1.721895|1.960264|2.219967|2.604734|3.104470|3.861589|3.774762|7.863957|4.077648|0.079199|2.577121|2.191335|1.951672|1.709251|4.961605|0.125448|4.542739|6.174436|5.091357|4.665354|5.093158|3.208492|2.673200|3.544454|2.839915|10.533628|0.205108|12.533122|36.858105|
|1.737228|1.977458|2.224965|2.600361|3.039385|3.699904|3.703370|7.675219|4.089162|0.080090|2.593126|2.220857|1.977583|1.736821|4.383323|0.113859|3.724867|4.964042|4.120219|3.826988|4.215936|2.750431|2.309201|3.000849|2.558199|9.099721|0.178761|7.563258|12.598420|36.858105|
|1.566063|1.759226|1.941992|2.221268|2.511173|2.942559|3.007153|6.154078|3.477837|0.069580|2.239351|1.970042|1.771029|1.583006|3.322424|0.087809|2.948998|4.010033|3.464513|3.230756|3.467416|2.308167|1.997228|2.509361|2.160519|6.127939|0.124923|5.009054|7.556317|13.686350|36.858105|
|1.545089|1.726604|1.886925|2.134167|2.362268|2.698014|2.781217|5.569746|3.313722|0.066810|2.161972|1.928928|1.743924|1.570706|2.916875|0.078154|2.556620|3.449008|3.006358|2.827778|3.039010|2.056422|1.793357|2.211758|1.971126|5.109343|0.104222|3.877291|5.021076|7.906681|13.809103|36.858105|
|1.682722|1.889895|2.071068|2.347576|2.586809|2.925591|3.011896|5.910482|3.615999|0.072447|2.373530|2.110323|1.906229|1.706398|3.069767|0.082921|2.595241|3.438776|2.963119|2.804353|3.060424|2.083590|1.799451|2.219981|2.043162|5.306949|0.106956|3.749738|4.433519|6.840332|7.947037|13.712407|36.858105|
|1.900123|2.168098|2.424123|2.808197|3.173257|3.662696|3.711522|7.219423|4.319423|0.084591|2.807837|2.428126|2.171299|1.903986|3.840760|0.103565|3.073381|3.980965|3.339199|3.164087|3.533406|2.387750|2.014683|2.534237|2.365748|6.898510|0.135216|4.521476|5.018083|7.915002|6.900484|7.959129|13.815649|36.858105|
|1.939603|2.233792|2.544841|3.016814|3.567392|4.362055|4.308395|8.653331|4.702534|0.090398|2.983714|2.511121|2.223941|1.925560|4.958328|0.130247|3.845996|4.933097|4.010373|3.768429|4.271823|2.814970|2.321236|3.019781|2.720264|10.383271|0.193856|6.730845|7.570909|13.744687|7.954887|6.872760|7.921725|13.684879|36.858105|
|2.240528|2.635403|3.119136|3.842907|4.909025|6.401172|5.676353|10.589310|5.771889|0.105046|3.657358|2.933165|2.577247|2.166574|7.656391|0.199210|5.009588|5.974787|4.646905|4.423223|5.280223|3.434549|2.708399|3.614607|3.395279|17.314705|0.258796|7.809600|6.453793|7.516523|5.012722|4.447288|5.052309|7.647476|12.593784|36.858105|
|17.554774|8.820496|5.906709|4.280141|3.356201|2.779665|2.682710|4.109655|4.201424|0.079503|3.955753|4.571733|6.639986|6.511812|2.328370|0.065011|2.132439|2.723559|2.525498|2.542495|2.764368|2.011252|1.839734|1.840270|2.336858|2.823062|0.057094|1.802544|1.643866|1.676953|1.524677|1.518764|1.662817|1.865945|1.876756|2.137538|0.500000|
|17.555143|8.821030|5.910501|4.281968|3.363428|2.786533|2.679377|4.090557|4.197488|0.079255|3.955847|4.571365|6.639456|6.511606|2.344163|0.064920|2.216570|2.847571|2.684891|2.719040|2.922127|2.124957|1.977395|1.896773|2.483782|2.787487|0.056649|1.791266|1.621263|1.622620|1.469906|1.445274|1.559467|1.744972|1.788961|2.046229|0.302563|0.500000|
|17.593064|8.865869|7.330506|4.758889|3.836223|3.038896|2.785613|4.211068|4.216318|0.077422|3.968756|4.166891|5.531539|4.730641|2.568598|0.073154|2.365379|2.952769|2.756067|2.832845|3.126375|2.328328|2.124081|2.097194|2.812315|3.016268|0.060044|1.931062|1.724953|1.734762|1.560022|1.535453|1.670395|1.889602|1.936227|2.249375|0.302276|0.302267|0.500000|
|7.068033|8.991686|17.701185|8.904777|7.003805|4.692774|3.910309|5.579506|5.742262|0.098178|5.648995|4.960337|5.638361|4.091900|3.730088|0.107974|3.277291|3.909127|3.531058|3.657936|4.234650|3.134542|2.699315|2.759012|4.013224|4.105005|0.080124|2.524638|2.174129|2.169370|1.893910|1.836998|2.010651|2.348367|2.471775|3.035730|0.153266|0.153459|0.226735|0.500000|
|3.745059|4.676387|7.032009|8.851483|17.720013|9.059072|5.572789|7.611105|6.833269|0.110407|5.639491|4.180064|3.937619|3.009403|7.004305|0.218659|5.348080|5.678426|4.810929|5.057554|6.498123|4.689831|3.568612|4.054771|6.288116|6.485833|0.118974|3.727170|2.973272|2.891902|2.402613|2.259878|2.463887|2.996845|3.359414|4.574260|0.091300|0.091609|0.109854|0.213033|0.500000|
|4.073692|5.602108|4.961375|5.634751|4.179960|3.952212|4.753805|7.123685|9.774719|0.218023|8.907906|17.715589|8.947997|7.091915|3.019316|0.076498|2.787335|3.827315|3.394534|3.178057|3.353581|2.217161|1.992010|1.995654|2.406453|3.761096|0.082162|2.281331|2.124361|2.160089|1.938865|1.905750|2.073870|2.352403|2.414663|2.744400|0.107527|0.107517|0.095746|0.107647|0.096437|0.500000|
|6.544006|6.690659|4.610596|3.969784|3.067930|2.698782|2.798055|4.336383|4.646346|0.092665|4.310499|5.929051|8.857353|17.558233|2.235830|0.059875|2.130132|2.838528|2.659666|2.609574|2.739727|1.918632|1.788833|1.722139|2.146827|2.733621|0.057139|1.745609|1.613457|1.623407|1.482487|1.463574|1.576114|1.748642|1.780949|1.999862|0.174235|0.213138|0.133743|0.108203|0.078726|0.153778|0.500000|
|6.546438|6.690251|4.608328|3.967488|3.061927|2.692029|2.801168|4.358140|4.650251|0.093032|4.308948|5.926998|8.854995|17.557683|2.221777|0.059939|2.054876|2.715260|2.504180|2.452092|2.608187|1.833570|1.684908|1.679397|2.049703|2.766693|0.057585|1.755797|1.635493|1.677557|1.538497|1.539802|1.682761|1.870102|1.867191|2.084481|0.213240|0.174332|0.133779|0.108134|0.078520|0.153727|0.302674|0.500000|
|4.729529|5.536404|4.188251|3.975815|3.077686|2.806706|3.066281|4.804520|5.315074|0.111461|4.787054|7.364524|8.854623|17.606747|2.294044|0.060401|2.157745|2.921662|2.692450|2.588673|2.709973|1.860603|1.716141|1.689212|2.040311|2.871622|0.061029|1.814210|1.701061|1.731853|1.587352|1.577766|1.708906|1.893725|1.909755|2.121798|0.133297|0.133286|0.103948|0.096073|0.076539|0.227982|0.301786|0.301720|0.500000|
|1.840821|2.008652|2.292684|2.484412|2.911806|3.059632|2.648519|4.552633|3.194933|0.059887|2.274779|1.993673|1.893451|1.666782|3.653653|0.104143|4.713501|5.730636|6.913945|10.173221|9.478185|8.732215|17.638040|6.948697|5.517488|4.257424|0.081409|3.334909|2.731290|2.315816|2.016858|1.794809|1.777269|1.969031|2.277651|2.599394|0.046758|0.049935|0.053031|0.065996|0.085814|0.051878|0.046076|0.043542|0.044665|0.500000|
|1.981626|2.126899|2.450626|2.574354|3.009438|2.995122|2.522740|4.216035|3.103977|0.057569|2.283813|2.011563|1.953359|1.714532|3.459159|0.103937|4.076585|4.726031|5.211080|6.949278|7.648509|8.941323|17.581718|6.996116|7.090712|3.926619|0.073823|2.967769|2.431864|2.140801|1.871604|1.696977|1.708436|1.903071|2.162950|2.501181|0.050016|0.053596|0.058219|0.072692|0.092701|0.051603|0.047636|0.045068|0.045326|0.301301|0.500000|
|2.123896|2.321657|2.670410|2.857042|3.307572|3.329995|2.843433|4.713689|3.512458|0.065030|2.568929|2.250764|2.159087|1.882671|3.734989|0.105669|4.775024|5.727036|6.768223|9.775031|9.539617|8.749609|17.610823|5.506431|6.949854|4.116261|0.079721|3.006512|2.471735|2.160896|1.880429|1.701079|1.713664|1.915352|2.185981|2.547040|0.052993|0.058076|0.061456|0.077368|0.098326|0.057807|0.052576|0.048714|0.049971|0.302084|0.301043|0.500000|
|2.065678|2.302450|2.754761|3.086261|4.004146|4.337167|3.379389|5.747033|3.833288|0.069651|2.703000|2.267355|2.129720|1.823306|6.205580|0.225728|6.158355|6.133536|5.656218|6.664171|9.375177|8.709369|5.493090|17.553812|6.839720|7.137937|0.117495|5.826951|4.049919|3.460202|2.818850|2.474331|2.507962|2.922032|3.551671|4.397491|0.053098|0.053817|0.060160|0.080790|0.125303|0.057895|0.048969|0.048421|0.048477|0.140641|0.142570|0.122380|0.500000|
|1.938910|2.102639|2.465557|2.644443|3.238129|3.311403|2.699638|4.569656|3.209936|0.059141|2.322982|2.008087|1.929253|1.679297|4.162553|0.137112|4.467732|4.862224|4.888300|6.047440|7.609133|8.848523|7.001753|17.584069|6.858506|4.868169|0.086240|3.886394|3.030382|2.650885|2.269954|2.034331|2.049322|2.312576|2.682798|3.141449|0.049708|0.051191|0.057075|0.073494|0.102157|0.051428|0.045764|0.044693|0.044470|0.174040|0.212398|0.141964|0.302986|0.500000|
|1.820997|2.007237|2.330879|2.581477|3.170504|3.466110|2.902126|5.087607|3.355656|0.062418|2.342405|2.011140|1.889118|1.647577|4.637369|0.141718|5.490694|6.086798|6.276575|7.900168|9.621325|8.789069|6.924548|17.579538|5.483695|5.683895|0.101134|4.974082|3.744627|3.055239|2.576349|2.234951|2.198130|2.469340|2.961808|3.412893|0.046873|0.048316|0.052574|0.067327|0.094764|0.052210|0.044700|0.043547|0.044195|0.207844|0.170844|0.141346|0.300440|0.301535|0.500000|
|2.886036|3.258462|4.072176|4.371494|5.452028|4.884273|3.724068|5.713359|4.607317|0.081004|3.551619|2.966744|2.871556|2.380194|5.115095|0.153396|5.722852|6.042172|5.959587|7.356910|9.685427|8.777982|6.823237|5.484866|17.580316|4.990179|0.093942|3.315573|2.637416|2.394997|2.039091|1.872649|1.945999|2.244814|2.553101|3.163198|0.069949|0.076603|0.085419|0.123439|0.180109|0.072781|0.065734|0.061381|0.061586|0.139791|0.169350|0.203267|0.140986|0.139461|0.122873|0.500000|
|2.514000|2.718796|3.299420|3.403569|4.155025|3.813090|2.988699|4.762638|3.690458|0.066375|2.820096|2.425904|2.389984|2.036459|4.260919|0.138764|4.485624|4.817601|4.795974|5.921192|7.602801|8.882261|7.190355|6.747899|17.591988|4.492099|0.082156|3.163476|2.526288|2.305217|1.981976|1.824791|1.889211|2.159459|2.437939|2.957038|0.062428|0.066342|0.075941|0.103149|0.141571|0.060387|0.056166|0.053729|0.052771|0.144609|0.221535|0.178310|0.165320|0.200572|0.139223|0.301528|0.500000|
|2.787923|3.162205|4.063689|4.477059|6.243806|5.620758|3.945123|6.072234|4.666912|0.081194|3.537281|2.887281|2.771218|2.284351|6.528989|0.240758|6.072686|5.914013|5.386254|6.334191|9.124414|8.713054|5.516423|6.971388|17.595384|6.110951|0.107307|4.011648|3.048182|2.800422|2.331747|2.137184|2.248202|2.654618|3.063208|3.975741|0.069193|0.071631|0.083245|0.126136|0.237819|0.070698|0.061664|0.060084|0.059180|0.122569|0.145180|0.140043|0.207747|0.174129|0.141324|0.299933|0.304388|0.500000|
|1.894568|2.148562|2.510617|2.924425|3.701382|4.490199|3.824565|7.144437|4.119135|0.076601|2.723709|2.274103|2.067068|1.781568|6.667928|0.196693|5.622927|6.413359|5.331663|5.352394|6.516786|4.368582|3.354660|5.372092|3.809685|12.409366|0.180300|17.604090|8.781869|6.673673|4.683513|3.754827|3.689854|4.448717|6.326526|7.406163|0.049740|0.049118|0.053753|0.070344|0.104335|0.059474|0.046955|0.047492|0.048308|0.092729|0.085429|0.082685|0.196316|0.121974|0.150899|0.092557|0.093030|0.118228|0.500000|
|1.872861|2.141877|2.481858|2.936525|3.674613|4.666906|4.155992|8.091253|4.377434|0.082168|2.809801|2.339364|2.094219|1.807221|7.116901|0.175155|7.837115|9.780170|7.828689|7.379835|8.531387|4.885127|3.808881|5.439079|3.910916|12.290615|0.213425|17.710310|8.870303|5.533257|4.106216|3.261521|3.123252|3.624705|4.928505|5.657214|0.048739|0.049218|0.052596|0.068348|0.099887|0.061817|0.047940|0.047490|0.049410|0.109190|0.091877|0.094830|0.171324|0.117083|0.165974|0.098310|0.092655|0.113826|0.300369|0.500000|
|1.588468|1.783889|2.005007|2.303918|2.709762|3.245230|3.131817|6.315385|3.499532|0.068301|2.263389|1.956719|1.767369|1.563907|4.101704|0.108323|3.932391|5.319887|4.651993|4.369687|4.682911|3.049631|2.600292|3.476188|2.660742|7.656729|0.146584|8.986121|17.573132|8.869282|6.985214|4.682507|3.973903|4.239706|5.739211|4.948036|0.042206|0.041731|0.044401|0.055056|0.073509|0.052753|0.041269|0.041722|0.043174|0.075024|0.066361|0.066106|0.108450|0.083808|0.105231|0.068103|0.066929|0.078174|0.217089|0.211326|0.500000|
|1.697819|1.940774|2.176665|2.568305|3.004900|3.776687|3.889477|8.502470|4.204062|0.083176|2.601641|2.222919|1.959000|1.722863|4.654140|0.112644|4.524044|6.677605|5.483660|4.793247|5.015548|3.058513|2.603549|3.242618|2.696714|9.291196|0.210961|8.911682|17.529974|8.876816|6.512170|4.543781|3.993602|4.392479|6.100426|5.415392|0.044974|0.044689|0.046881|0.058540|0.078414|0.060580|0.045214|0.045502|0.048013|0.074494|0.065087|0.067956|0.099232|0.077116|0.095804|0.071029|0.066387|0.078991|0.173714|0.220981|0.304045|0.500000|
|1.458570|1.627645|1.785884|2.026132|2.275913|2.646109|2.704549|5.521896|3.160574|0.063604|2.045471|1.815908|1.640215|1.477093|3.003178|0.079376|2.774161|3.835751|3.390902|3.156388|3.323376|2.214241|1.946761|2.414639|2.043128|5.347846|0.110126|4.576911|7.026530|8.915707|17.708971|8.944554|5.650066|4.965604|5.655869|4.081337|0.039393|0.038280|0.040378|0.048489|0.060795|0.049849|0.038664|0.039806|0.041221|0.055268|0.050661|0.050864|0.074044|0.060854|0.070116|0.053623|0.052336|0.060363|0.118331|0.109653|0.205830|0.179548|0.500000|
|1.428988|1.582621|1.711656|1.912174|2.086935|2.346425|2.426196|4.814232|2.948958|0.059954|1.943480|1.759785|1.602602|1.459594|2.510431|0.067566|2.250787|3.059803|2.716654|2.562356|2.720688|1.855343|1.642278|1.990294|1.778665|4.237779|0.086997|3.243379|4.096635|5.634924|8.943728|17.731870|8.899574|5.656204|4.953020|3.555567|0.039164|0.037297|0.039415|0.046347|0.055693|0.048574|0.037904|0.039862|0.040840|0.045836|0.043368|0.043399|0.061018|0.051340|0.056133|0.047118|0.046115|0.053082|0.087813|0.078325|0.110837|0.106456|0.215930|0.500000|
|1.637845|1.824045|1.974881|2.205014|2.379390|2.625708|2.712131|5.219492|3.351878|0.067648|2.236731|2.023625|1.844444|1.668457|2.688754|0.073227|2.298456|3.047736|2.660939|2.531922|2.748525|1.891340|1.650783|2.001130|1.875368|4.441874|0.089876|3.112679|3.546848|4.936333|5.649880|8.892860|17.734253|8.942822|5.639647|4.122660|0.045348|0.042141|0.045081|0.053255|0.063157|0.055471|0.042727|0.046073|0.046484|0.045172|0.043814|0.043888|0.062195|0.051901|0.054808|0.049892|0.048577|0.057143|0.085918|0.074013|0.090463|0.090888|0.124204|0.214242|0.500000|
|2.052762|2.350452|2.630802|3.035080|3.379264|3.781579|3.804915|7.081734|4.548457|0.088306|3.017646|2.612529|2.345642|2.045445|3.771729|0.103229|2.965668|3.791175|3.189650|3.048201|3.428755|2.343526|1.975753|2.454253|2.381669|6.328546|0.123339|3.956989|4.090600|5.634980|4.964717|5.655002|8.950524|17.697528|8.891609|7.134550|0.056375|0.051823|0.056651|0.070619|0.088449|0.069743|0.051730|0.056245|0.056236|0.053054|0.052124|0.052489|0.078494|0.062777|0.065342|0.063149|0.060570|0.075047|0.109872|0.090563|0.097748|0.101977|0.107712|0.124302|0.216029|0.500000|
|2.477291|2.982415|3.551717|4.529997|5.682205|7.425807|6.962954|12.250756|7.050741|0.125648|4.387264|3.425022|2.946352|2.433719|7.100197|0.178252|4.663107|5.678248|4.420544|4.175029|4.924067|3.199791|2.560418|3.226646|3.283176|12.383218|0.228613|5.667018|4.948906|5.723229|4.252304|4.004574|4.742352|7.131771|8.898974|17.693826|0.065820|0.062179|0.068337|0.093646|0.138577|0.088331|0.061480|0.064979|0.066222|0.067537|0.065825|0.068204|0.105666|0.079128|0.083696|0.087409|0.079409|0.107084|0.147497|0.126745|0.109748|0.125151|0.097865|0.091067|0.112288|0.212221|0.500000|
|2.262158|2.620852|3.140576|3.748077|4.876829|5.798773|4.724233|8.252700|5.076414|0.091598|3.403759|2.763401|2.496568|2.101229|7.175613|0.223782|4.735501|5.379560|4.347114|4.303338|5.268871|3.620734|2.809349|3.954249|3.656819|12.448461|0.181894|7.012062|5.476042|6.090222|4.389105|3.991483|4.534016|6.484244|8.818811|17.573813|0.059900|0.057068|0.064106|0.087470|0.135382|0.070839|0.054205|0.056605|0.056475|0.074071|0.073231|0.072334|0.139617|0.096741|0.100868|0.091887|0.089505|0.122927|0.220103|0.146068|0.126517|0.124874|0.101912|0.090838|0.106222|0.178345|0.301973|0.500000|
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