Version2.0
2020-07-17T14:47:50Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
18-Apr-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cn1c2c(cc(cc2nc1C3CCC3)NC(=O)COC)C(=O)NCc4c[nH]nc4c5ccc(cc5)F C12246103
RHF
6-31G(d)
(6D,7F)
Cn1c2c(cc(cc2nc1C3CCC3)NC(=O)COC)C(=O)NCc4c[nH]nc4c5ccc(cc5)F
C01[X(C26H27F1N6O3)]
183
C1
594
COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1c[nH]nc1c1ccc(cc1)F)C)C1CCC1
COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1c[nH]nc1c1ccc(cc1)F)C)C1CCC1
COCC(=O)Nc1cc2nc(C3CCC3)n(C)c2c(c1)C(=O)NCc4c[nH]nc4c5ccc(F)cc5
InChIKey=CPGSBSGLZCXVEH-UHFFFAOYSA-N
InChI=1S/C26H27FN6O3/c1-33-24-20(26(35)28-12-17-13-29-32-23(17)15-6-8-18(27)9-7-15)10-19(30-22(34)14-36-2)11-21(24)31-25(33)16-4-3-5-16/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,28,35)(H,29,32)(H,30,34)
InChI=1/C26H27FN6O3/c1-33-24-20(26(35)28-12-17-13-29-32-23(17)15-6-8-18(27)9-7-15)10-19(30-22(34)14-36-2)11-21(24)31-25(33)16-4-3-5-16/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,28,35)(H,29,32)(H,30,34)/f/h28-30H
Cn1c2c(cc(cc2nc1C3CCC3)NC(=O)COC)C(=O)NCc4c[nH]nc4c5ccc(cc5)F
C01[X(C26H27F1N6O3)]
183
C01
594
COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1c[nH]nc1c1ccc(cc1)F)C)C1CCC1
COCC(=O)N[C]1[CH][C]([C]2[C]([CH]1)[N]=C(N2C)C1CCC1)C(=O)NC[C]1[CH][NH][N][C]1[C]1[CH][CH][C]([CH][CH]1)F
COCC(=O)N[C]1[CH][C]2N=C(C3CCC3)N(C)[C]2[C]([CH]1)C(=O)NC[C]4[CH]N[N][C]4[C]5[CH][CH][C](F)[CH][CH]5
InChIKey=CPGSBSGLZCXVEH-UHFFFAOYSA-N
InChI=1S/C26H27FN6O3/c1-33-24-20(26(35)28-12-17-13-29-32-23(17)15-6-8-18(27)9-7-15)10-19(30-22(34)14-36-2)11-21(24)31-25(33)16-4-3-5-16/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,28,35)(H,29,32)(H,30,34)
InChI=1/C26H27FN6O3/c1-33-24-20(26(35)28-12-17-13-29-32-23(17)15-6-8-18(27)9-7-15)10-19(30-22(34)14-36-2)11-21(24)31-25(33)16-4-3-5-16/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,28,35)(H,29,32)(H,30,34)/f/h28-30H
3626.4976629481
-1650.9933212
1-A
25102.3373
129
465
594
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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10.68392
3.7666 -3.5738 -3.8734
6.4778
|XX|YY|ZZ|XY|XZ|YZ|
-218.7721 -194.7178 -199.9909 27.7459 -20.7025 23.8555
|XX|YY|ZZ|XY|XZ|YZ|
-14.2785 9.7758 4.5027 27.7459 -20.7025 23.8555
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
4.2669 113.6481 -98.3567 94.9999 -146.6839 -53.5280 41.9023 -43.8812 -4.3374 10.5332
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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490.21287
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
6.9475 10.9529 12.4374 20.0009 27.5055 36.6552 41.6102 46.6227 48.4401 64.1113 71.7512 89.0739 90.4662 103.3740 116.6565 123.1046 139.9127 148.7475 167.9445 174.1168 197.1212 206.7623 217.7836 239.4053 241.8129 251.5714 261.3030 273.7294 283.4632 297.0147 322.0226 331.4105 357.7309 364.1601 384.8780 411.5398 417.1925 439.7558 447.2634 468.4041 470.7960 490.5141 509.1709 532.2439 544.8814 550.5064 559.5240 595.8471 610.0639 630.2015 649.0592 656.2036 666.8456 697.8521 703.3327 714.9311 721.9372 748.3961 762.6771 777.5074 790.3434 820.2836 834.8392 841.5715 858.1711 865.3525 878.1191 898.9985 906.0364 920.7283 937.0691 958.8202 967.1618 971.0834 983.5648 1009.8355 1014.1633 1020.8458 1042.2109 1044.6443 1048.6738 1067.8781 1074.3019 1087.2299 1096.7137 1106.1410 1110.5541 1124.4270 1130.1689 1134.2577 1140.9651 1148.3216 1184.4579 1186.7352 1193.4055 1210.6330 1236.7147 1257.9969 1265.7831 1273.0634 1284.1835 1286.2129 1291.3546 1294.5172 1298.8391 1310.7883 1328.5148 1335.0145 1348.5534 1357.5195 1358.0377 1384.1560 1389.3945 1389.9495 1391.7536 1393.1055 1407.0667 1411.3375 1423.5886 1426.3186 1439.8466 1450.2543 1456.1797 1476.7734 1493.1657 1509.5909 1538.4966 1561.1620 1574.6876 1580.8668 1594.3215 1624.7995 1627.9139 1629.8795 1633.3532 1635.0259 1639.3742 1645.9351 1649.2594 1650.5122 1660.0011 1660.7241 1667.7819 1668.5933 1668.9377 1682.6342 1712.2231 1728.3255 1741.7475 1759.4197 1793.7446 1795.3294 1818.6759 1824.3898 1935.0330 1997.3461 3158.1752 3180.5844 3189.1217 3222.6498 3224.0426 3227.2532 3227.7521 3235.0819 3252.2674 3257.1373 3273.2291 3288.2812 3304.7455 3319.4306 3320.1994 3333.8948 3360.3138 3369.3597 3392.9312 3394.2954 3411.8386 3413.9750 3444.4395 3468.1824 3882.7823 3884.9648 3927.2643
7.1033 6.0710 5.1265 6.3624 3.8054 5.4743 2.8879 3.2204 5.3290 3.3447 3.7877 3.3200 6.6794 3.8346 4.0901 5.2685 3.4735 2.9171 1.5722 3.3191 3.3139 6.6234 5.1372 1.4677 2.8953 4.2971 6.4470 3.6890 4.0927 4.7146 5.3306 4.3810 6.3647 5.8427 4.4549 4.9797 4.0654 5.6204 5.1339 3.3327 3.6801 4.2403 1.2803 3.6280 2.3764 1.5798 1.7036 2.7409 4.5111 4.9332 3.8331 6.7817 3.4547 6.9375 3.6188 2.9729 2.7376 4.0099 3.4560 3.8431 4.3381 2.4582 5.6106 5.0757 4.7582 1.4127 5.6339 5.4180 4.5624 4.7510 1.2465 1.6228 1.5168 2.4303 1.5558 2.2403 2.6083 4.6581 1.5380 1.5049 3.4371 2.6880 2.8859 1.3676 3.0477 1.5104 3.2187 2.8019 3.5088 2.3207 2.6083 2.3561 2.6473 2.8594 1.8797 3.0619 2.1033 1.3077 2.5705 2.7663 2.0580 1.1790 3.2095 1.8494 1.4416 2.8440 1.2866 2.3981 1.8964 1.5751 1.6621 2.4495 3.6165 1.3287 1.9769 1.2058 1.4002 1.3433 1.5066 1.5789 1.7009 1.7079 2.9659 3.3997 2.1528 3.3624 1.7193 3.7594 3.2143 2.5706 1.4865 3.7764 1.4701 1.1053 1.2003 1.0936 1.0511 1.0499 1.1071 2.2766 1.6581 1.5136 1.1015 1.1093 1.1637 2.0507 3.3293 4.5053 2.7647 5.1466 5.1126 6.6096 6.5570 5.7163 10.0757 9.5399 1.0537 1.0399 1.1057 1.0856 1.0721 1.1053 1.0603 1.0628 1.0426 1.0657 1.1061 1.1090 1.0950 1.0986 1.1052 1.0945 1.0907 1.1069 1.0907 1.0917 1.0954 1.0948 1.1002 1.0938 1.0779 1.0792 1.0830
0.0002 0.0004 0.0005 0.0015 0.0017 0.0043 0.0029 0.0041 0.0074 0.0081 0.0115 0.0155 0.0322 0.0241 0.0328 0.0470 0.0401 0.0380 0.0261 0.0593 0.0759 0.1668 0.1436 0.0496 0.0997 0.1602 0.2594 0.1629 0.1938 0.2450 0.3257 0.2835 0.4799 0.4565 0.3888 0.4969 0.4169 0.6404 0.6051 0.4308 0.4806 0.6011 0.1956 0.6055 0.4157 0.2821 0.3142 0.5733 0.9892 1.1544 0.9514 1.7205 0.9051 1.9906 1.0547 0.8953 0.8407 1.3233 1.1844 1.3688 1.5965 0.9745 2.3039 2.1180 2.0646 0.6233 2.5596 2.5799 2.2066 2.3730 0.6449 0.8790 0.8359 1.3503 0.8868 1.3460 1.5806 2.8601 0.9843 0.9676 2.2270 1.8060 1.9624 0.9524 2.1598 1.0889 2.3389 2.0872 2.6406 1.7591 2.0006 1.8305 2.1882 2.3727 1.5773 2.6441 1.8954 1.2193 2.4266 2.6415 1.9997 1.1492 3.1534 1.8260 1.4329 2.8790 1.3379 2.5182 2.0320 1.7102 1.8060 2.7650 4.1133 1.5124 2.2561 1.3787 1.6333 1.5765 1.7989 1.8926 2.0777 2.1165 3.7054 4.3683 2.8280 4.5146 2.3976 5.3984 4.6959 3.7850 2.2262 5.8739 2.2954 1.7299 1.8867 1.7224 1.6643 1.6757 1.7743 3.6540 2.6920 2.4595 1.8052 1.8197 1.9097 3.4208 5.7508 7.9291 4.9415 9.3865 9.6919 12.5520 12.7781 11.2099 22.2282 22.4234 6.1919 6.1983 6.6254 6.6425 6.5657 6.7824 6.5084 6.5535 6.4972 6.6611 6.9821 7.0652 7.0459 7.1319 7.1783 7.1677 7.2560 7.4036 7.3977 7.4108 7.5131 7.5184 7.6908 7.7518 9.5749 9.5969 9.8412
0.8388 2.7815 3.7357 3.6112 0.2123 0.3083 6.0022 1.6342 1.7338 1.6958 0.7195 2.4525 0.9377 1.0951 3.5525 1.3951 0.8840 0.6831 1.7392 0.5020 1.6217 7.7511 3.0455 2.9122 1.4383 1.9866 15.5583 3.2192 5.1435 3.5001 6.9842 1.2344 8.3697 3.8621 4.2564 2.4536 4.9717 11.1318 19.6261 1.9724 11.0138 5.8898 84.4814 18.7547 26.8373 51.3518 96.2028 4.9503 8.2899 4.3969 8.8617 25.5427 4.4663 0.5473 14.9761 4.1208 5.8618 40.7100 7.1501 5.4586 5.1023 4.1996 7.6026 34.8668 7.7688 0.8786 25.5391 7.8137 11.5956 17.0131 0.1143 52.6243 24.2904 17.0947 18.3389 2.9582 0.8536 8.9255 17.1284 4.1277 15.3072 9.4726 17.0470 1.1604 5.0149 2.3759 23.4084 22.6028 4.5432 4.8143 12.0186 13.4805 23.7015 3.3369 34.0926 65.4214 10.8963 1.7111 5.6229 50.6994 55.9127 19.8714 1.6158 65.0953 53.3678 170.1205 10.0391 276.8345 94.9622 101.4333 129.3711 54.4563 110.9976 0.9873 36.0152 0.7701 47.4345 37.5988 5.8285 5.6088 13.5830 12.4162 79.6846 6.2265 49.0999 20.5698 9.8366 58.1067 21.2957 71.6154 60.8530 37.8736 5.3314 1.0934 3.5308 2.9738 13.5814 3.7061 5.7072 225.4598 141.1975 12.8698 39.9585 0.6638 0.9518 500.2062 104.9061 497.3678 54.6371 8.5619 127.4254 15.3294 38.8244 62.0960 321.0010 265.5800 37.9220 71.2180 54.9144 13.5815 38.3346 77.9779 49.7683 52.8969 50.1874 41.7634 23.4764 51.0416 12.7655 42.2941 32.3716 28.8601 13.2783 13.0877 9.8514 1.5279 5.3523 1.0621 2.3568 6.5463 30.2248 35.2205 157.5248
2.7160 2.2408 1.1778 0.1842 3.3122 0.8948 1.6004 3.9351 1.7256 1.0164 1.3630 1.2453 0.2322 0.8336 1.0376 0.9676 1.3535 0.5383 0.3132 0.3588 0.3170 0.9484 3.3463 0.2803 1.0107 0.7162 1.2217 0.6625 0.6725 0.8041 2.5135 3.7793 2.8808 0.7762 0.3886 2.0557 1.1868 0.5866 2.3014 0.7951 2.4186 0.7881 3.0104 0.4053 2.6183 2.2260 2.0526 0.3730 2.9496 0.9395 1.8701 1.4032 1.0537 7.9287 1.9147 0.2111 1.2341 2.2689 1.4745 10.6460 0.9626 2.2031 2.8184 2.9385 0.7298 1.1355 1.0024 11.9804 20.8452 6.7507 2.6295 0.8748 0.4819 4.1802 3.1520 14.2853 3.1512 3.1970 1.0864 7.2534 9.8225 4.6317 7.6596 1.8080 38.5672 0.5872 1.1167 5.6109 16.6326 4.5708 8.4565 7.8850 13.8443 31.0195 12.6902 12.6937 9.9973 1.5135 3.4465 13.1727 2.3289 7.8593 1.7667 5.6194 9.0567 15.0859 8.1553 16.4192 8.8722 15.2790 7.2542 3.5706 11.3872 4.8537 5.7055 6.6482 9.2665 8.3258 6.2786 5.0309 26.4105 55.3570 99.6786 4.8335 2.2493 27.7323 12.0524 85.3455 5.7728 15.2548 8.4359 76.4126 13.5786 11.9570 9.4978 20.7797 15.4988 22.3642 4.0666 9.0990 16.9286 7.6754 5.8390 13.6582 8.8630 4.7533 29.4323 86.3475 83.9285 11.4557 35.2924 4.9447 69.0826 105.8169 19.6989 21.7117 26.7703 151.5588 40.1832 50.3683 82.4267 57.0797 74.6734 99.5520 93.7105 166.6967 101.2808 77.9022 39.3583 114.6355 36.1354 70.7799 92.4562 54.8137 34.8689 126.1736 56.9524 229.8871 92.0662 51.9493 54.9538 24.1603 140.2575
0.7498 0.7498 0.7481 0.4546 0.7484 0.7495 0.6963 0.7497 0.7300 0.7423 0.5622 0.7351 0.4983 0.7236 0.7429 0.5569 0.7085 0.6442 0.7474 0.4996 0.5759 0.4475 0.1905 0.6697 0.3896 0.3776 0.7071 0.6538 0.7269 0.5604 0.7500 0.1819 0.4356 0.6589 0.7491 0.6930 0.5389 0.6966 0.2789 0.6729 0.6723 0.6589 0.4553 0.7343 0.6207 0.1912 0.7182 0.7495 0.5791 0.0929 0.2978 0.5146 0.5905 0.7204 0.3915 0.7381 0.7442 0.5307 0.5094 0.1456 0.7103 0.3559 0.1247 0.4612 0.5725 0.5730 0.5201 0.1883 0.0579 0.2129 0.5752 0.4545 0.7473 0.3299 0.3234 0.7500 0.1299 0.2820 0.2868 0.4663 0.2793 0.4094 0.7482 0.4503 0.1323 0.6898 0.7335 0.6652 0.1471 0.4558 0.0961 0.4122 0.4621 0.1755 0.0563 0.1360 0.1113 0.7066 0.4871 0.2873 0.7421 0.2470 0.5072 0.5176 0.6911 0.5368 0.7197 0.6467 0.2987 0.7195 0.7432 0.2168 0.2397 0.7492 0.7486 0.6008 0.6183 0.5049 0.7299 0.4996 0.3468 0.0314 0.2421 0.5909 0.7268 0.6288 0.3858 0.3194 0.7209 0.3384 0.5783 0.1674 0.7269 0.6427 0.6868 0.6344 0.7408 0.7498 0.7466 0.6224 0.6344 0.7497 0.7399 0.7467 0.5929 0.6963 0.2528 0.5188 0.3191 0.7424 0.4681 0.6750 0.4066 0.4464 0.2010 0.3226 0.0787 0.0278 0.7310 0.4643 0.1415 0.7198 0.5565 0.0861 0.0538 0.1229 0.3181 0.7499 0.4041 0.4743 0.7462 0.4152 0.2750 0.7211 0.1304 0.7359 0.1780 0.1927 0.3124 0.3138 0.1473 0.1503 0.2578
0.8570 0.8570 0.8559 0.6251 0.8561 0.8568 0.8209 0.8569 0.8439 0.8521 0.7197 0.8473 0.6652 0.8396 0.8525 0.7154 0.8294 0.7836 0.8555 0.6663 0.7309 0.6183 0.3200 0.8022 0.5607 0.5482 0.8284 0.7907 0.8419 0.7183 0.8571 0.3077 0.6069 0.7944 0.8565 0.8187 0.7004 0.8212 0.4362 0.8045 0.8040 0.7944 0.6257 0.8468 0.7660 0.3211 0.8360 0.8568 0.7334 0.1700 0.4589 0.6795 0.7425 0.8375 0.5627 0.8493 0.8533 0.6934 0.6749 0.2541 0.8306 0.5250 0.2218 0.6312 0.7281 0.7286 0.6843 0.3169 0.1095 0.3511 0.7303 0.6250 0.8554 0.4962 0.4888 0.8571 0.2300 0.4399 0.4458 0.6360 0.4367 0.5809 0.8560 0.6209 0.2337 0.8164 0.8463 0.7989 0.2564 0.6262 0.1754 0.5837 0.6321 0.2986 0.1066 0.2394 0.2004 0.8281 0.6551 0.4463 0.8519 0.3962 0.6731 0.6822 0.8173 0.6986 0.8370 0.7854 0.4600 0.8369 0.8527 0.3563 0.3867 0.8566 0.8562 0.7506 0.7641 0.6710 0.8438 0.6663 0.5150 0.0609 0.3898 0.7429 0.8418 0.7721 0.5568 0.4841 0.8378 0.5057 0.7328 0.2867 0.8419 0.7825 0.8143 0.7763 0.8511 0.8570 0.8549 0.7673 0.7763 0.8570 0.8505 0.8550 0.7444 0.8210 0.4036 0.6831 0.4838 0.8521 0.6377 0.8060 0.5781 0.6173 0.3348 0.4878 0.1460 0.0541 0.8446 0.6341 0.2478 0.8371 0.7151 0.1585 0.1021 0.2189 0.4827 0.8571 0.5756 0.6434 0.8547 0.5867 0.4313 0.8379 0.2307 0.8479 0.3022 0.3232 0.4761 0.4777 0.2568 0.2613 0.4099
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
6 7 6 6 6 6 6 6 7 6 6 6 6 6 7 6 8 6 8 6 6 8 7 6 6 6 7 1 7 6 6 6 6 6 6 6 9 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 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 14.00307 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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
17392.9346 31920.0210 42452.5057
0.99968 0.02337 -0.00921 -0.02338 0.99973 -0.00097 0.00919 0.00119 0.99996
1
0.00498 0.00271 0.00204
0.10376 0.05654 0.04251
10.00 15.76 17.89 28.78 39.57 52.74 59.87 67.08 69.69 92.24 103.23 128.16 130.16 148.73 167.84 177.12 201.30 214.01 241.63 250.52 283.61 297.48 313.34 344.45 347.91 361.96 375.96 393.84 407.84 427.34 463.32 476.83 514.69 523.95 553.75 592.11 600.25 632.71 643.51 673.93 677.37 705.74 732.58 765.78 783.96 792.06 805.03 857.29 877.75 906.72 933.85 944.13 959.44 1004.05 1011.94 1028.63 1038.71 1076.78 1097.32 1118.66 1137.13 1180.21 1201.15 1210.83 1234.72 1245.05 1263.42 1293.46 1303.58 1324.72 1348.23 1379.53 1391.53 1397.17 1415.13 1452.93 1459.15 1468.77 1499.51 1503.01 1508.81 1536.44 1545.68 1564.28 1577.93 1591.49 1597.84 1617.80 1626.06 1631.94 1641.59 1652.18 1704.17 1707.45 1717.04 1741.83 1779.36 1809.98 1821.18 1831.65 1847.65 1850.57 1857.97 1862.52 1868.74 1885.93 1911.44 1920.79 1940.27 1953.17 1953.91 1991.49 1999.03 1999.83 2002.42 2004.37 2024.46 2030.60 2048.23 2052.15 2071.62 2086.59 2095.12 2124.75 2148.33 2171.96 2213.55 2246.16 2265.62 2274.51 2293.87 2337.72 2342.21 2345.03 2350.03 2352.44 2358.69 2368.13 2372.92 2374.72 2388.37 2389.41 2399.57 2400.73 2401.23 2420.94 2463.51 2486.67 2505.99 2531.41 2580.80 2583.08 2616.67 2624.89 2784.08 2873.74 4543.91 4576.15 4588.43 4636.67 4638.68 4643.30 4644.02 4654.56 4679.29 4686.29 4709.45 4731.10 4754.79 4775.92 4777.03 4796.73 4834.74 4847.76 4881.67 4883.63 4908.87 4911.95 4955.78 4989.94 5586.46 5589.60 5650.46
0.546282
0.577641
0.578585
0.475789
-1650.447039
-1650.415680
-1650.414736
-1650.517532
3.447795D-04
MUNgauss
RevisionA2.0
retrievium
17-Jul-2020
DUDE Cn1c2c(cc(cc2nc1C3CCC3)NC(=O)COC)C(=O)NCc4c[nH]nc4c5ccc(cc5)F C12246103
RHF
6-31G(d)
(6D,10F)
C1
490.212867
|X|Y|Z|
123.808474 88.421119 44.221176
78.519746
27
|36.858105|
|13.126497|53.358707|
|7.477655|18.730147|36.858105|
|5.823593|10.081971|13.633510|36.858105|
|4.122158|6.947232|8.031181|13.740631|36.858105|
|3.588488|6.284593|6.848477|7.779949|13.609111|36.858105|
|3.874926|7.322319|7.793292|6.696797|7.912700|13.796375|36.858105|
|5.251621|11.765528|13.632328|7.872255|6.997701|8.042708|13.715135|36.858105|
|5.275794|11.660429|8.385325|5.314810|4.664130|5.175025|7.694559|13.862496|53.358707|
|7.575389|18.932279|8.662106|5.309323|4.256199|4.278256|5.488082|8.991569|20.148833|36.858105|
|6.271600|10.299323|5.230384|3.810149|3.195040|3.211522|3.908904|5.330913|10.562409|12.726202|36.858105|
|5.377294|7.723358|4.217179|3.289171|2.796389|2.780356|3.261048|4.170916|7.336192|7.251196|12.257353|36.858105|
|3.901567|5.712245|3.392937|2.732223|2.420214|2.474874|2.921221|3.553696|6.331390|5.465030|8.834394|12.345569|36.858105|
|4.165629|6.677035|3.987798|3.085595|2.746185|2.876359|3.542765|4.435816|8.812676|7.319208|12.349880|8.831361|12.340303|36.858105|
|2.841151|4.681467|4.545963|5.158690|7.971488|13.481411|7.733060|5.151645|5.261664|3.278000|2.620445|2.329471|2.127374|2.429679|53.358707|
|2.459406|4.006536|3.662301|3.867669|5.156620|7.622011|6.275993|4.315974|4.765780|2.929529|2.417375|2.158131|2.023559|2.319333|19.028775|36.858105|
|2.443514|4.033003|3.596049|3.575560|4.448762|6.512888|6.557232|4.476581|5.149456|3.065683|2.546935|2.249152|2.146366|2.504014|11.443028|15.979470|73.516695|
|2.094561|3.291232|2.903312|3.126818|4.006581|5.031158|4.216335|3.238232|3.732792|2.384816|2.030578|1.852673|1.748452|1.959826|10.764621|12.484854|14.200126|36.858105|
|1.892551|2.946113|2.528328|2.655236|3.244540|3.956038|3.559827|2.830834|3.381260|2.168944|1.883507|1.715511|1.645880|1.848054|7.352127|8.032526|12.503083|13.811286|73.516695|
|1.678093|2.564154|2.160191|2.276634|2.712777|3.144329|2.852824|2.363519|2.874483|1.880402|1.660651|1.533784|1.476494|1.633754|5.517599|5.214238|8.354142|8.185260|24.294611|36.858105|
|5.823359|8.013988|7.437695|12.695674|7.661808|5.013287|4.387116|4.978459|5.367598|4.217450|3.315193|2.991329|2.472755|2.682362|5.328938|3.082209|5.044079|2.651175|4.069556|2.020517|36.858105|
|6.474306|7.852501|6.265243|8.010680|5.454608|4.032869|3.734754|4.346078|5.008064|4.110962|3.360610|3.163397|2.550747|2.681224|4.442627|2.667144|4.435339|2.335102|3.625648|1.825313|15.835664|73.516695|
|4.368778|5.910219|5.239536|7.892547|6.591399|4.469703|3.763374|3.987950|4.416407|3.378346|2.769307|2.500775|2.137635|2.317609|5.111767|2.980216|4.798531|2.637753|4.075317|2.040739|14.058122|15.139672|53.358707|
|3.752362|4.760569|3.873677|5.030343|4.412285|3.341695|2.926679|3.097715|3.620420|2.812962|2.417913|2.240388|1.930942|2.047440|4.028189|2.454441|3.994166|2.245898|3.536104|1.810170|7.772902|12.288394|17.794421|36.858105|
|2.957384|3.863561|3.147954|3.942127|3.782947|3.003748|2.605108|2.661742|3.141519|2.386008|2.083464|1.928387|1.702296|1.810445|3.798451|2.356877|3.807500|2.213895|3.522229|1.823908|5.125363|8.033489|10.631711|12.696497|36.858105|
|2.715714|3.537776|2.821446|3.374447|3.252531|2.692788|2.386279|2.438693|2.932558|2.227737|1.975289|1.813992|1.622978|1.731707|3.437675|2.185744|3.577396|2.060969|3.346062|1.738952|4.098142|6.504869|7.714273|7.466574|13.952703|36.858105|
|2.297671|3.043394|2.433265|2.867568|2.870455|2.447740|2.161767|2.164124|2.617228|1.960651|1.753010|1.621571|1.468208|1.562930|3.226328|2.084498|3.395188|2.012688|3.293255|1.735460|3.325375|5.343910|5.908456|5.248499|8.760596|14.260040|53.358707|
|2.103327|2.791830|2.210776|2.548697|2.561179|2.236016|1.998395|1.995414|2.439904|1.823340|1.646135|1.522516|1.390898|1.480331|2.972530|1.952728|3.204163|1.897980|3.146805|1.668693|2.877262|4.668490|4.907913|4.174666|6.058731|9.070413|26.115649|0.500000|
|2.204513|2.951543|2.390494|2.856498|2.928710|2.489995|2.164258|2.137525|2.565052|1.905594|1.696240|1.583568|1.431479|1.518389|3.340926|2.146576|3.449315|2.105797|3.407638|1.810103|3.309310|5.337399|5.839992|5.130355|8.465400|8.601314|19.540198|0.263471|53.358707|
|2.492922|3.328514|2.730861|3.373095|3.425809|2.804241|2.402680|2.388156|2.825642|2.108583|1.853788|1.734611|1.547954|1.640129|3.696944|2.317127|3.695686|2.242523|3.560770|1.872491|4.097824|6.553378|7.618419|7.158355|13.328148|8.667559|12.335654|0.174316|19.850343|36.858105|
|2.355689|3.182110|2.629480|3.247103|3.380005|2.792612|2.371118|2.326633|2.746265|2.032165|1.786168|1.694786|1.511151|1.590635|3.754844|2.349028|3.705092|2.313786|3.623486|1.924631|3.866797|6.344782|6.627251|5.682455|7.226422|5.209807|7.378781|0.120924|10.751581|12.851889|36.858105|
|2.020134|2.724603|2.212936|2.635562|2.747664|2.364509|2.046213|1.999940|2.402399|1.773397|1.583317|1.516450|1.365942|1.427760|3.239005|2.084076|3.311852|2.097011|3.331188|1.803421|3.027737|5.110366|4.889615|4.103136|5.004545|4.130308|6.257188|0.109540|9.027413|7.663311|13.657206|36.858105|
|1.886322|2.561788|2.076645|2.439635|2.564380|2.250503|1.957258|1.900791|2.294283|1.684687|1.510304|1.461196|1.319693|1.371928|3.121306|2.028352|3.220254|2.069646|3.278038|1.794933|2.738789|4.699384|4.217269|3.390381|3.803151|3.210397|4.699677|0.085378|6.122462|5.060333|7.879583|13.791597|36.858105|
|1.995327|2.736607|2.241496|2.652870|2.817752|2.465331|2.125693|2.053068|2.458735|1.796770|1.598812|1.554491|1.396280|1.450365|3.427009|2.202938|3.469274|2.246420|3.495783|1.906444|2.954676|5.093096|4.419240|3.418667|3.601414|2.971377|4.163634|0.075417|5.176761|4.485049|6.888622|8.019233|13.809401|36.858105|
|2.310032|3.192942|2.670166|3.267221|3.500800|2.956385|2.492643|2.406270|2.826116|2.063279|1.805221|1.746025|1.550642|1.619684|4.050438|2.520715|3.925476|2.518401|3.836212|2.051247|3.699202|6.285997|5.537985|4.150788|4.176866|3.282489|4.419108|0.078379|5.406072|5.030309|7.878304|6.875155|7.909961|13.850768|36.858105|
|2.565332|3.519499|2.973856|3.779090|4.005443|3.223575|2.679820|2.612670|3.031090|2.229415|1.931230|1.839941|1.625147|1.711693|4.310736|2.626844|4.090235|2.565714|3.919657|2.063011|4.509308|7.363623|7.389027|5.719104|5.965580|4.291276|5.647148|0.095982|7.124796|7.578103|13.701294|7.962160|6.875889|8.018440|13.743247|36.858105|
|1.824666|2.512717|2.040110|2.357850|2.503973|2.252581|1.971427|1.898023|2.298085|1.672835|1.501270|1.473613|1.331433|1.374856|3.160185|2.071168|3.282759|2.138128|3.345611|1.848185|2.560661|4.476572|3.701366|2.807964|2.887089|2.461753|3.436365|0.063641|4.110233|3.415782|4.651923|5.311892|8.161523|14.327052|8.167982|5.308442|97.533100|
|17.680217|12.380515|6.527339|5.633218|4.021629|3.433068|3.596305|4.655787|6.156765|5.957813|5.118651|4.953721|3.576667|3.643322|3.756495|2.375225|4.142557|2.050065|3.268187|1.642892|6.144748|14.048259|6.057729|3.925491|3.018890|2.705253|3.124307|0.057968|3.040773|2.561891|2.463550|2.110772|1.984183|2.118388|2.469262|2.721370|4.364134|0.500000|
|17.674635|12.540330|5.626098|4.444314|3.400724|3.091595|3.405805|4.502548|6.707366|7.305016|7.472118|6.507219|4.550426|4.685640|3.423951|2.233385|4.001530|1.918149|3.122640|1.566375|4.384643|8.554159|4.805035|3.154040|2.577304|2.417979|2.824737|0.053420|2.700102|2.205890|2.087965|1.821251|1.710131|1.798422|2.048625|2.244826|3.736441|0.300173|0.500000|
|17.604387|12.409741|6.690096|5.857605|4.146792|3.509283|3.654772|4.721274|6.165493|5.903613|4.991038|4.221601|3.309385|3.579209|3.824389|2.421180|4.238506|2.076688|3.347921|1.672287|6.355610|11.977160|6.786584|4.312584|3.341702|3.105547|3.487609|0.064893|3.283047|2.727095|2.507730|2.129385|1.956468|2.043423|2.362244|2.682625|4.155062|0.301742|0.302024|0.500000|
|3.548384|5.568405|5.690284|8.980801|17.710728|8.926545|5.652037|5.016250|5.025709|3.459870|2.729310|2.446391|2.140465|2.381661|10.126693|4.871573|7.160165|4.083154|5.800086|2.779573|7.191800|9.181569|9.906950|4.866222|4.322021|3.593407|4.371096|0.078389|4.588163|4.038754|4.061224|3.202809|2.960732|3.277474|4.198355|4.974824|6.395596|0.098451|0.082689|0.101307|0.500000|
|3.303623|5.977152|5.591611|4.868424|5.620104|8.871968|17.827881|8.904694|9.365633|4.798748|3.650765|3.079462|2.868170|3.515040|9.449367|6.786540|14.817427|4.425055|6.847329|3.030684|3.520760|5.506550|4.246672|2.520532|2.292303|2.130447|2.666421|0.050839|2.670935|2.145413|2.126366|1.867437|1.800730|1.948310|2.244904|2.374646|4.115585|0.085451|0.083559|0.086491|0.123965|0.500000|
|6.517401|9.297013|4.730832|3.597120|2.997724|2.950057|3.469090|4.570880|8.133829|8.955352|17.548874|8.737125|7.158573|8.774358|3.315824|2.246435|4.176759|1.907842|3.168046|1.579089|3.243659|5.853028|3.758863|2.446551|2.112262|2.028431|2.435144|0.046824|2.329739|1.860230|1.769661|1.569056|1.485802|1.558503|1.750883|1.889404|3.277730|0.140635|0.239506|0.151723|0.072206|0.089622|0.500000|
|5.607365|7.088205|3.862302|3.128252|2.631003|2.551445|2.895111|3.628214|5.937727|5.803607|8.394926|17.575238|8.415197|6.150740|2.936314|1.986907|3.634606|1.727931|2.844672|1.441464|2.967955|5.736016|3.389236|2.275455|1.945840|1.831395|2.219348|0.042503|2.161502|1.741365|1.697192|1.520997|1.462977|1.550880|1.736541|1.833338|3.303743|0.148567|0.202001|0.122129|0.064930|0.075186|0.213531|0.500000|
|5.064668|7.642811|4.391191|3.432448|2.941021|2.943642|3.465651|4.406253|7.577378|6.956329|8.686442|17.574163|8.694920|7.079593|3.348737|2.270749|4.193162|1.945426|3.172897|1.594749|3.082430|5.830831|3.461040|2.261835|1.940874|1.804202|2.204080|0.042075|2.173998|1.760493|1.741441|1.557887|1.512017|1.624017|1.833421|1.913858|3.480089|0.137620|0.155082|0.109906|0.071207|0.090804|0.173464|0.300207|0.500000|
|3.630375|5.056421|3.017221|2.488455|2.206776|2.232785|2.582110|3.088596|5.281100|4.565118|7.053265|8.695305|17.562281|8.674222|2.640261|1.849050|3.470733|1.614122|2.719114|1.380240|2.300516|4.230513|2.746555|1.847986|1.638259|1.575714|1.941125|0.037684|1.882083|1.486793|1.443135|1.309402|1.261611|1.325981|1.463479|1.537809|2.842729|0.092112|0.120584|0.087847|0.054839|0.070284|0.189835|0.212272|0.173066|0.500000|
|3.312275|4.864589|3.024898|2.492932|2.252687|2.327035|2.730366|3.214628|5.555859|4.484414|6.161460|8.450887|17.589384|8.439525|2.765877|1.953212|3.692905|1.701388|2.854625|1.448140|2.261196|4.149031|2.679683|1.787262|1.587240|1.509984|1.874059|0.036286|1.838612|1.458263|1.435427|1.305749|1.270199|1.347919|1.490658|1.547085|2.912528|0.087040|0.103374|0.079148|0.055789|0.075672|0.142168|0.179756|0.213068|0.300630|0.500000|
|3.810189|6.397589|4.069886|3.145098|2.868433|3.098866|3.941232|4.840376|10.037515|7.052134|8.748979|7.075236|8.675969|17.627513|3.567401|2.530537|4.935150|2.114848|3.538598|1.748288|2.667724|4.687423|3.134130|2.014593|1.789684|1.701872|2.103467|0.040615|2.058841|1.636114|1.599742|1.437042|1.387958|1.475830|1.651699|1.734026|3.159568|0.094879|0.112886|0.091440|0.068609|0.112029|0.174302|0.140976|0.187937|0.172647|0.212067|0.500000|
|3.693474|5.765552|3.558808|2.830375|2.557571|2.690023|3.273774|3.957159|7.447968|5.874533|8.469818|6.158388|8.416797|17.590989|3.139938|2.229322|4.309073|1.893535|3.215761|1.601001|2.480218|4.354370|2.980453|1.946446|1.742872|1.687284|2.079742|0.040440|2.008144|1.579782|1.521426|1.370167|1.312237|1.377739|1.529365|1.621541|2.935394|0.089041|0.114945|0.091975|0.062186|0.091496|0.215498|0.135777|0.141106|0.211775|0.179407|0.300604|0.500000|
|2.697511|4.301452|4.100272|4.927744|7.672449|9.330291|5.763382|4.323507|4.541730|2.941016|2.392476|2.159351|1.963420|2.203284|26.088911|9.457026|10.886913|7.744787|9.155476|4.074641|3.975697|5.862983|5.395229|3.141223|3.016505|2.689393|3.474583|0.064850|3.671241|3.008345|3.113643|2.665441|2.572134|2.848823|3.412145|3.632866|5.849546|0.073888|0.066124|0.074957|0.238526|0.142661|0.062449|0.056306|0.063252|0.050118|0.052177|0.065188|0.058174|0.500000|
|2.026035|3.169536|2.768335|2.960109|3.713932|4.563337|3.928402|3.076853|3.590932|2.304000|1.976036|1.831328|1.727269|1.914964|9.038782|8.986370|11.814929|17.465050|16.546559|7.383621|2.536981|4.041727|3.387836|2.141954|2.093944|1.933049|2.570112|0.049377|2.709189|2.132708|2.239572|2.048755|2.056161|2.263611|2.530659|2.514072|4.930449|0.055684|0.051684|0.055241|0.104986|0.114910|0.051223|0.047455|0.053934|0.044143|0.047075|0.057687|0.051004|0.184351|0.500000|
|2.084660|3.228797|2.857405|3.183772|4.140998|4.865783|3.882239|3.073355|3.513166|2.291100|1.951600|1.784346|1.670723|1.859131|10.301539|8.785900|10.496612|17.473176|16.597138|7.191004|2.760596|4.281643|3.837844|2.406319|2.413854|2.236944|3.004571|0.057623|3.183220|2.487278|2.583037|2.334672|2.296728|2.488731|2.794872|2.861682|5.272370|0.056953|0.052699|0.058048|0.123786|0.107802|0.051389|0.046657|0.051847|0.043086|0.044959|0.055064|0.049918|0.245790|0.301343|0.500000|
|1.634336|2.493527|2.090427|2.192593|2.591245|2.993178|2.743616|2.287636|2.799836|1.833813|1.626429|1.517715|1.461555|1.605589|5.173820|4.790447|7.763509|7.256610|16.467516|17.511436|1.952771|3.168012|2.657677|1.740017|1.740185|1.647498|2.233446|0.043713|2.341033|1.790158|1.861584|1.754298|1.767050|1.894891|2.033221|2.012727|4.186786|0.044738|0.042456|0.044921|0.073533|0.081213|0.042738|0.039609|0.044113|0.037854|0.040067|0.047919|0.043471|0.106208|0.220242|0.172589|0.500000|
|1.651289|2.498852|2.107290|2.259394|2.699792|3.038141|2.692883|2.260238|2.731791|1.809086|1.597684|1.478411|1.414758|1.557180|5.318824|4.687406|7.221536|7.235269|16.442507|17.501110|2.035871|3.260397|2.842558|1.865101|1.905274|1.817458|2.496266|0.049040|2.626090|1.983026|2.047140|1.929292|1.921158|2.030217|2.168734|2.179828|4.415555|0.045065|0.042669|0.046023|0.078660|0.077481|0.042442|0.038844|0.042607|0.036876|0.038424|0.045922|0.042370|0.114092|0.178926|0.212692|0.299310|0.500000|
|1.581273|2.405755|2.000353|2.081949|2.432004|2.796533|2.604070|2.192085|2.710320|1.778179|1.586863|1.464035|1.422109|1.574563|4.705804|4.361587|7.449848|5.897629|16.929342|17.635208|1.857529|2.999118|2.554832|1.677973|1.694684|1.633241|2.222244|0.043926|2.298011|1.731452|1.762679|1.659987|1.645955|1.731267|1.848290|1.867590|3.779279|0.042814|0.041294|0.043838|0.068544|0.077484|0.042084|0.038225|0.042054|0.037080|0.038786|0.046713|0.043178|0.094877|0.148663|0.146813|0.299694|0.299730|0.500000|
|3.979681|5.612491|5.096091|7.509723|7.076099|4.832421|3.959993|4.058915|4.440202|3.310503|2.702517|2.394863|2.083119|2.294542|5.589305|3.232817|5.165919|2.842928|4.401682|2.182935|9.399430|10.929207|26.073967|9.033127|7.445996|5.948222|6.275284|0.107081|6.060124|5.531221|4.632227|3.469839|2.973816|3.071356|3.765554|4.959123|5.816988|0.108028|0.091372|0.126347|0.223057|0.091225|0.075077|0.065471|0.067215|0.054693|0.053292|0.063600|0.060914|0.120777|0.072986|0.085247|0.057299|0.062282|0.055778|0.500000|
|3.589979|4.522187|3.640181|4.645807|4.105473|3.155135|2.777209|2.935268|3.458626|2.690942|2.333867|2.213211|1.897125|1.983079|3.839705|2.349627|3.818294|2.170961|3.401695|1.755106|7.119888|12.920441|12.530666|17.636547|8.894662|5.671497|6.076365|0.101103|6.343850|6.601147|6.076940|4.397961|3.713992|3.833775|4.762390|6.528112|7.019576|0.108779|0.084350|0.110082|0.126045|0.066853|0.064924|0.062812|0.062786|0.050297|0.049132|0.054393|0.051947|0.083607|0.058380|0.064446|0.047314|0.050206|0.045063|0.181950|0.500000|
|4.044469|4.869674|3.766719|4.590506|3.868437|3.035170|2.755818|2.993944|3.592026|2.859383|2.501252|2.314802|1.987913|2.095984|3.624994|2.252219|3.731896|2.050282|3.273202|1.677293|6.831918|11.832228|12.391761|17.553990|8.959442|7.032575|6.548856|0.110499|5.986950|5.503325|4.421262|3.450268|2.912248|2.906917|3.397995|4.349974|5.528147|0.116500|0.095075|0.134870|0.112440|0.066436|0.071605|0.066168|0.063988|0.053337|0.050716|0.056518|0.055548|0.076840|0.054339|0.060246|0.044801|0.047711|0.043554|0.197025|0.304740|0.500000|
|2.814749|3.615111|2.823020|3.282581|3.088909|2.594061|2.349055|2.437079|2.970011|2.279561|2.038572|1.857355|1.665727|1.780934|3.269049|2.099380|3.484569|1.959397|3.212840|1.663533|3.926092|6.297587|7.034688|6.412452|8.585188|17.790863|12.300519|0.210043|8.052757|5.847641|4.054976|3.359043|2.725597|2.561835|2.815752|3.534332|4.893673|0.076573|0.070219|0.091266|0.091666|0.058427|0.058917|0.052272|0.050772|0.045211|0.042792|0.048213|0.048504|0.069745|0.050933|0.058372|0.043718|0.047943|0.043706|0.151817|0.136109|0.192268|0.500000|
|1.894379|2.540051|2.039978|2.391988|2.472992|2.155680|1.888594|1.852816|2.247372|1.663312|1.497654|1.432222|1.297781|1.355554|2.951686|1.924990|3.086690|1.939486|3.126176|1.700106|2.728185|4.617716|4.405872|3.746453|4.738882|4.199036|6.783861|0.121904|10.048100|7.130021|8.923953|17.754416|8.953142|5.686581|4.956012|5.662255|9.617039|0.054567|0.047833|0.055797|0.078683|0.048185|0.041480|0.039990|0.040619|0.034734|0.034437|0.037761|0.036328|0.066707|0.052358|0.059717|0.045755|0.050560|0.043835|0.088169|0.108153|0.090455|0.095035|0.500000|
|1.708792|2.317081|1.859352|2.144963|2.246361|2.008341|1.769250|1.718719|2.096632|1.539016|1.392566|1.352684|1.229906|1.273981|2.799146|1.849670|2.959442|1.902711|3.050696|1.688436|2.374635|4.107382|3.600264|2.880947|3.214376|2.822725|4.183480|0.078092|5.286647|4.111933|5.606209|8.868653|17.740879|8.956888|5.649015|4.955589|16.704773|0.049776|0.043437|0.049091|0.070789|0.045644|0.038106|0.037656|0.038816|0.032758|0.032988|0.035787|0.033943|0.063458|0.052693|0.058309|0.046314|0.050248|0.043263|0.071073|0.086548|0.070598|0.067818|0.213810|0.500000|
|2.374519|3.323512|2.798778|3.405043|3.679317|3.139243|2.645121|2.540108|2.971452|2.156127|1.877391|1.828495|1.617988|1.686837|4.300001|2.661899|4.133009|2.649124|3.979934|2.120401|3.750008|6.446700|5.308847|3.795921|3.629994|2.911287|3.847840|0.069181|4.516277|4.085438|5.607700|4.955179|5.646514|8.967141|17.741007|8.854232|16.700076|0.071068|0.058407|0.066308|0.120860|0.066136|0.050067|0.050291|0.053912|0.042138|0.043394|0.048099|0.043945|0.100448|0.075298|0.080757|0.059029|0.061710|0.052740|0.099677|0.120743|0.088019|0.071083|0.107611|0.124647|0.500000|
|2.967073|4.111059|3.571373|4.799409|5.078166|3.832146|3.113791|3.053606|3.461014|2.547912|2.163529|2.041796|1.783667|1.892909|4.950847|2.914929|4.518616|2.763144|4.166834|2.150793|5.967512|9.243011|10.072851|7.003242|6.471110|4.493285|5.563579|0.094180|6.554483|6.963538|8.900754|5.651357|4.957004|5.698500|8.977952|17.759334|9.632738|0.087588|0.070656|0.086427|0.182876|0.074901|0.058591|0.056305|0.059126|0.046631|0.046892|0.053305|0.049565|0.115834|0.074653|0.085039|0.058079|0.062506|0.053945|0.178916|0.218729|0.139875|0.104406|0.124244|0.107630|0.214845|0.500000|
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