Version2.0
2020-07-17T00:11:10Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
25-May-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCC(C)(C)n1c(nnn1)[C@@H](c2cc3cccc(c3[nH]c2=O)C)[NH+]4CCN(CC4)c5ccc(cc5)F C06077631
RHF
6-31G(d)
(6D,7F)
CCC(C)(C)n1c(nnn1)[C@@H](c2cc3cccc(c3[nH]c2=O)C)[NH+]4CCN(CC4)c5ccc(cc5)F
C01[X(C27H33F1N7O1)]
201
C1
606
CCC(n1nnnc1[C@@H](c1cc2cccc(c2[nH]c1=O)C)[NH+]1CCN(CC1)c1ccc(cc1)F)(C)C
CCC(n1nnnc1[C@@H](c1cc2cccc(c2[nH]c1=O)C)[NH+]1CCN(CC1)c1ccc(cc1)F)(C)C
CCC(C)(C)n1nnnc1[C@H]([NH+]2CCN(CC2)c3ccc(F)cc3)C4=Cc5cccc(C)c5NC4=O
InChIKey=ULRQTNZXYWVIIE-XMMPIXPASA-O
InChI=1S/C27H32FN7O/c1-5-27(3,4)35-25(30-31-32-35)24(22-17-19-8-6-7-18(2)23(19)29-26(22)36)34-15-13-33(14-16-34)21-11-9-20(28)10-12-21/h6-12,17,24H,5,13-16H2,1-4H3,(H,29,36)/p+1/t24-/m1/s1
InChI=1/C27H32FN7O/c1-5-27(3,4)35-25(30-31-32-35)24(22-17-19-8-6-7-18(2)23(19)29-26(22)36)34-15-13-33(14-16-34)21-11-9-20(28)10-12-21/h6-12,17,24H,5,13-16H2,1-4H3,(H,29,36)/p+1/t24-/m1/s1/fC27H33FN7O/h29,34H/q+1
CCC(C)(C)n1c(nnn1)[C@@H](c2cc3cccc(c3[nH]c2=O)C)[NH+]4CCN(CC4)c5ccc(cc5)F
C01[X(C27H33F1N7O1)]
201
C01
606
CCC(n1nnnc1[C@@H](c1cc2cccc(c2[nH]c1=O)C)[NH+]1CCN(CC1)c1ccc(cc1)F)(C)C
CCC([N]1[N][N][N][C]1[C@@H](C1=[CH][C]2[CH][CH][CH][C]([C]2N[C]1[O])C)[NH]1CC[N@](CC1)[C]1[CH][CH][C]([CH][CH]1)F)(C)C
CCC(C)(C)N1[N][N][N][C]1[C@H]([NH]2CCN(CC2)[C]3[CH][CH][C](F)[CH][CH]3)C4=C[C]5[CH][CH][CH][C](C)[C]5N[C]4[O]
InChIKey=SJPGOOOHYODBFP-XMMPIXPASA-N
InChI=1S/C27H33FN7O/c1-5-27(3,4)35-25(30-31-32-35)24(22-17-19-8-6-7-18(2)23(19)29-26(22)36)34-15-13-33(14-16-34)21-11-9-20(28)10-12-21/h6-12,17,24,34H,5,13-16H2,1-4H3,(H,29,36)/t24-/m1/s1
InChI=1/C27H33FN7O/c1-5-27(3,4)35-25(30-31-32-35)24(22-17-19-8-6-7-18(2)23(19)29-26(22)36)34-15-13-33(14-16-34)21-11-9-20(28)10-12-21/h6-12,17,24,34H,5,13-16H2,1-4H3,(H,29,36)/t24-/m1/s1/f/h29H
3906.4550119079
-1596.8684942
1-A
22763.4817
130
476
606
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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10.19738
4.8303 -0.6696 -6.9132
8.4600
|XX|YY|ZZ|XY|XZ|YZ|
-158.8980 -158.8446 -212.0748 -19.1591 -14.3332 -16.1845
|XX|YY|ZZ|XY|XZ|YZ|
17.7078 17.7612 -35.4690 -19.1591 -14.3332 -16.1845
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
196.2799 -8.3386 -49.8392 153.0924 -95.3369 -56.9970 -38.8923 -29.5984 -0.7725 -12.9136
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
12.5520 21.5201 22.9571 28.8925 32.6500 45.2132 55.4226 72.0108 81.6459 87.0334 91.0254 119.9291 136.3678 142.0763 148.2875 168.8195 187.9145 193.7376 202.2201 210.5982 224.0772 230.6234 269.0561 272.3799 282.6150 289.0941 307.7249 321.3722 322.0572 332.3954 341.8744 357.2921 367.4415 376.3601 405.4200 421.7738 430.3157 446.4598 462.8744 465.3256 472.1489 475.1460 481.8995 500.0104 510.0836 522.3201 524.2862 574.6527 586.0594 588.0643 602.9868 605.1608 619.1222 635.6851 664.9485 690.1384 699.4539 725.5942 748.4833 791.8763 802.3769 804.4018 811.1718 824.4364 833.7601 847.0282 859.6407 864.1420 879.0324 885.9870 904.7460 918.7546 926.5231 933.9490 941.7241 958.3725 971.6747 1014.6169 1019.3087 1024.6935 1037.1647 1047.3569 1059.5002 1076.4220 1080.3870 1093.2780 1098.5807 1100.3420 1100.5509 1111.7277 1118.3040 1131.8789 1137.4121 1146.1925 1152.9357 1171.1228 1174.0508 1175.9222 1176.7609 1182.2969 1184.7135 1187.8186 1230.9345 1244.4755 1258.2058 1270.3564 1274.8871 1280.1622 1281.0682 1299.2321 1309.5933 1322.2465 1329.8969 1337.2971 1348.5502 1353.4411 1384.1992 1387.3108 1400.4762 1402.6005 1407.7826 1415.6611 1420.7456 1427.4531 1434.7052 1439.3952 1469.7041 1475.8427 1482.3067 1509.0962 1518.9054 1537.5605 1542.7559 1553.1567 1562.3208 1566.3770 1571.2410 1573.5441 1575.2664 1583.4411 1586.7146 1590.3449 1593.2835 1613.2322 1625.3392 1627.2688 1629.4220 1631.6606 1634.2949 1636.7038 1643.9615 1646.2461 1646.7507 1650.6897 1652.7308 1655.3642 1658.8053 1659.9463 1662.1094 1670.3307 1698.6561 1717.2530 1782.2610 1789.1795 1809.8377 1820.2474 1826.9393 1895.8350 3157.3280 3166.5073 3198.7621 3223.3990 3226.7004 3238.8334 3250.4487 3255.0520 3279.3488 3281.4271 3284.3240 3289.5574 3290.0698 3297.6005 3300.9842 3302.9371 3307.2921 3309.5557 3320.1837 3326.9454 3338.3192 3366.7294 3369.7182 3371.2630 3374.3828 3380.6646 3388.0435 3388.8738 3403.6710 3407.3396 3409.0257 3489.1746 3849.6809
3.9735 5.5480 4.3280 5.2041 3.8366 5.6752 3.9805 3.0551 3.6724 3.9608 2.5078 5.5362 5.1752 6.0322 3.9961 5.8647 4.0296 1.1301 3.4810 3.7181 1.1294 3.2645 3.4120 2.8841 2.4756 1.4553 3.6559 3.1961 1.9213 2.5019 3.2779 2.8325 2.9658 3.2916 3.2256 3.5718 3.3846 3.9314 3.8197 4.1286 5.5980 3.1537 2.8476 3.9204 3.4416 3.4596 3.2213 4.2786 5.4380 4.7648 6.0794 3.4221 2.4752 4.7173 2.8870 3.4208 6.9305 1.4031 4.9469 5.1828 3.6686 3.6486 9.6011 4.4653 3.8411 3.7639 4.1473 1.1986 4.1142 1.4900 5.3790 4.6596 1.8558 1.2549 3.0676 1.7328 3.3344 1.7812 3.5628 1.5286 1.9418 1.3448 3.1035 2.2028 1.4607 1.5335 1.3416 1.3526 2.0335 2.5752 1.3632 2.2625 2.2678 7.3863 1.7574 2.7322 1.9175 1.4977 1.5465 2.4466 1.7004 2.8327 3.1606 2.2502 2.2435 1.8625 1.9202 1.7566 3.4129 5.6248 1.1318 2.0574 2.3445 3.5161 2.1148 1.8498 2.1753 1.9043 2.5952 3.0418 3.4838 1.4550 1.7606 2.4962 1.3187 2.6236 1.2868 1.4603 1.3497 1.2842 1.3805 1.4214 2.0112 1.4331 1.2825 2.8861 1.6873 1.2752 1.3321 1.2649 1.4544 1.5409 5.8487 3.4858 1.0884 1.1985 1.5046 1.1858 1.0444 1.0541 1.1431 1.1070 1.8921 1.0593 1.1247 1.0820 1.0793 1.6350 1.0548 1.1512 2.8246 10.1623 5.6299 6.9124 5.7417 5.8222 6.2914 5.6492 1.0739 1.0730 1.0415 1.0372 1.0389 1.0405 1.1027 1.0642 1.0683 1.1022 1.0933 1.0936 1.0858 1.0906 1.0876 1.1014 1.0985 1.1044 1.1010 1.0996 1.0881 1.1042 1.0914 1.0903 1.1069 1.0926 1.0913 1.0921 1.0975 1.0957 1.0965 1.0806 1.0781
0.0004 0.0015 0.0013 0.0026 0.0024 0.0068 0.0072 0.0093 0.0144 0.0177 0.0122 0.0469 0.0567 0.0717 0.0518 0.0985 0.0838 0.0250 0.0839 0.0972 0.0334 0.1023 0.1455 0.1261 0.1165 0.0717 0.2040 0.1945 0.1174 0.1629 0.2257 0.2130 0.2359 0.2747 0.3124 0.3744 0.3693 0.4617 0.4822 0.5267 0.7353 0.4195 0.3896 0.5775 0.5276 0.5561 0.5217 0.8325 1.1004 0.9708 1.3023 0.7384 0.5590 1.1231 0.7521 0.9600 1.9977 0.4352 1.6329 1.9148 1.3916 1.3910 3.7222 1.7882 1.5732 1.5910 1.8057 0.5273 1.8731 0.6891 2.5942 2.3174 0.9386 0.6449 1.6029 0.9377 1.8549 1.0804 2.1810 0.9457 1.2307 0.8691 2.0526 1.5038 1.0046 1.0799 0.9540 0.9648 1.4512 1.8753 1.0044 1.7078 1.7285 5.7173 1.3763 2.2078 1.5572 1.2202 1.2617 2.0150 1.4062 2.3548 2.8215 2.0533 2.0926 1.7709 1.8389 1.6961 3.3000 5.5941 1.1436 2.1193 2.4430 3.7049 2.2660 1.9964 2.4556 2.1594 2.9990 3.5257 4.0680 1.7180 2.0939 2.9968 1.5993 3.2026 1.6376 1.8740 1.7473 1.7232 1.8765 1.9798 2.8203 2.0368 1.8443 4.1721 2.4542 1.8604 1.9476 1.8685 2.1573 2.2962 8.7478 5.3449 1.6940 1.8698 2.3536 1.8600 1.6435 1.6637 1.8202 1.7676 3.0231 1.7007 1.8100 1.7468 1.7498 2.6544 1.7169 1.8924 4.8020 17.6567 10.5364 13.0372 11.0808 11.3657 12.3722 11.9630 6.3072 6.3391 6.2786 6.3495 6.3730 6.4308 6.8645 6.6431 6.7692 6.9927 6.9486 6.9726 6.9251 6.9871 6.9824 7.0794 7.0794 7.1270 7.1507 7.1707 7.1447 7.3743 7.3014 7.3008 7.4255 7.3573 7.3805 7.3894 7.4914 7.4949 7.5077 7.7512 9.4135
0.2143 0.8439 0.1896 0.5152 0.4057 1.4052 0.1896 1.7363 1.4726 0.3623 2.5724 1.1939 0.7654 1.5471 1.9096 0.1402 4.2798 1.0631 0.5130 0.1443 0.0194 1.2767 0.8948 2.2102 3.5013 1.7904 1.6068 12.2453 3.1047 24.2821 5.5341 2.2636 1.7649 2.9236 1.1981 6.3827 1.8158 3.0628 5.5299 2.2059 6.8078 0.0040 5.8525 0.6829 2.4515 0.8706 3.1988 8.8665 22.8644 2.1773 23.8097 0.1864 20.9312 7.3439 15.0865 24.7483 0.7384 47.5057 10.9908 1.5344 8.0905 13.0650 1.9156 10.1551 11.0889 5.8287 55.2951 1.8017 2.5977 15.5637 16.2590 16.1397 11.5835 0.7492 30.1512 39.4523 4.9591 0.9007 31.9973 0.0333 19.6181 3.0017 75.6594 24.2449 3.5719 6.2145 0.0109 4.3985 2.9185 3.3044 1.7822 7.2872 16.3820 2.0282 12.2374 24.6052 21.7040 0.3943 5.8143 17.4325 7.6928 9.1651 32.7870 10.0226 21.0863 3.0906 13.5936 10.7629 17.8615 9.7341 52.0245 10.8094 7.7428 13.6741 8.3618 45.3623 60.6098 151.7506 50.4070 28.7823 30.1919 14.3056 4.5683 3.8244 1.1543 38.4350 0.5112 9.0775 26.8087 4.1775 2.0431 3.8606 3.2618 43.0077 0.3113 1.7789 29.9416 4.4170 56.6566 24.2229 99.6831 119.4704 24.6656 52.9943 2.3174 8.0065 36.4941 11.7292 10.1110 12.4961 120.2531 8.8465 31.9223 6.7396 17.8813 3.5701 3.5729 17.4948 3.8283 113.6541 244.2137 7.8197 30.4829 2.1620 103.5384 25.6415 23.3720 1025.3977 18.1215 28.3931 19.9652 30.7777 16.2323 21.3009 19.6451 7.1434 3.2518 13.4710 45.0058 27.3495 1.5080 10.8369 10.7207 56.5451 11.3160 36.3153 7.8508 28.8773 10.1967 11.3477 12.3611 1.5735 3.8252 7.6557 6.4303 8.8267 11.3123 1.5645 2.1081 271.7511 95.5123
1.8602 1.5052 7.1164 4.1301 1.6219 2.5884 2.9392 0.7261 1.1525 0.1339 0.0766 0.6398 0.5811 0.7650 1.5747 2.3782 0.2080 0.5393 0.5346 0.8963 0.3441 0.9265 2.1700 1.0738 0.3783 0.3702 0.4921 0.9073 0.4219 0.9816 1.1675 0.7762 1.6218 1.3575 0.4217 0.9787 0.9739 1.9910 4.8368 3.3761 6.8536 0.3320 1.8503 1.1696 0.7081 0.3355 2.3961 0.5930 10.0775 0.3798 1.0052 0.2687 0.0819 3.6511 4.5486 1.6444 7.6719 3.3334 16.0861 10.9094 1.6195 1.3702 0.4991 2.4832 5.3937 4.8128 1.2867 0.1122 1.6776 0.7511 37.1367 4.2790 2.7652 2.4252 4.2640 0.7961 2.1342 6.5031 3.1912 3.6556 0.3099 0.9397 15.6393 6.2547 0.6620 5.9926 0.0837 5.8329 9.5042 0.1210 1.2172 30.6808 4.2002 5.0427 1.9439 4.6686 3.8628 0.3444 5.2565 8.4659 1.6867 8.2671 2.6689 4.5300 2.8827 3.0621 4.9338 1.9684 4.8949 13.1622 6.8494 2.2602 4.6332 4.8540 1.9265 4.4782 91.8100 5.4302 10.4133 12.4902 0.8956 6.6477 25.5143 219.4914 3.4661 144.0656 7.2272 13.4206 47.2557 4.7111 0.5403 0.7318 59.0540 4.0315 1.2234 0.2714 10.8679 4.1952 6.9921 1.1736 17.1030 3.3926 32.8807 4.6955 11.4228 40.3506 19.0379 20.5463 21.2190 17.2227 12.7921 5.8850 43.4344 5.2117 16.3749 6.5375 5.1564 25.5340 12.3577 1.6030 1.2173 9.3607 136.6895 8.0199 207.3725 32.4092 109.6234 59.8883 22.7339 56.5901 124.4794 14.5811 110.7583 126.9604 61.7269 88.8435 18.0962 61.1632 37.4697 48.2532 112.0533 50.9742 132.7330 49.8012 84.8989 28.1421 47.7338 108.3164 35.2109 75.7653 38.6082 34.3100 48.3694 107.2266 41.8090 69.9664 246.1848 119.1710 151.7074 26.6541 47.5030
0.7467 0.7470 0.7500 0.7500 0.7493 0.7476 0.7500 0.7487 0.7499 0.4419 0.6433 0.3889 0.2213 0.7447 0.6961 0.1042 0.2244 0.6999 0.7356 0.7389 0.7500 0.7445 0.6380 0.7474 0.6987 0.5745 0.7499 0.7453 0.6882 0.7388 0.7420 0.3325 0.2796 0.2955 0.6792 0.3909 0.3677 0.5744 0.7295 0.7259 0.5255 0.7466 0.1167 0.1399 0.1581 0.7292 0.7025 0.5752 0.1135 0.4148 0.6890 0.1796 0.7460 0.5954 0.0700 0.5408 0.7087 0.3969 0.1010 0.1664 0.5058 0.0653 0.5812 0.2945 0.2496 0.2267 0.5461 0.2964 0.7475 0.6686 0.1097 0.4655 0.2921 0.7386 0.6922 0.7481 0.3429 0.7485 0.7103 0.7459 0.5801 0.5434 0.1162 0.4969 0.6432 0.7452 0.7402 0.6529 0.4419 0.4486 0.7134 0.4068 0.6304 0.5419 0.7358 0.6179 0.2325 0.7378 0.6191 0.3191 0.7480 0.5138 0.6462 0.1350 0.1809 0.7285 0.6074 0.5975 0.7064 0.5004 0.5292 0.1220 0.7484 0.7206 0.6800 0.0929 0.2983 0.7290 0.7486 0.1077 0.4476 0.6768 0.3797 0.2161 0.2634 0.3120 0.7034 0.5273 0.3519 0.7424 0.6879 0.7108 0.1772 0.3420 0.5197 0.7500 0.5902 0.6904 0.1761 0.7377 0.2224 0.6801 0.2398 0.1997 0.7493 0.5821 0.2334 0.6000 0.7492 0.7451 0.3905 0.5730 0.3357 0.6931 0.6197 0.7335 0.6179 0.3736 0.7498 0.2655 0.7499 0.2749 0.3640 0.7494 0.5113 0.5396 0.2165 0.2644 0.1726 0.0917 0.0365 0.0532 0.0512 0.0552 0.7416 0.0740 0.4399 0.6326 0.3427 0.5806 0.5527 0.5468 0.0877 0.7311 0.5705 0.6817 0.6398 0.5079 0.1114 0.4390 0.4343 0.4990 0.4336 0.5612 0.6904 0.4123 0.1841 0.2651 0.1925 0.2664 0.2178
0.8550 0.8552 0.8571 0.8571 0.8567 0.8556 0.8571 0.8563 0.8571 0.6129 0.7830 0.5600 0.3624 0.8537 0.8208 0.1888 0.3665 0.8235 0.8477 0.8498 0.8571 0.8536 0.7790 0.8555 0.8226 0.7297 0.8571 0.8541 0.8153 0.8498 0.8519 0.4991 0.4370 0.4562 0.8089 0.5620 0.5377 0.7297 0.8436 0.8412 0.6890 0.8549 0.2091 0.2454 0.2731 0.8434 0.8253 0.7303 0.2039 0.5863 0.8158 0.3046 0.8546 0.7464 0.1308 0.7019 0.8295 0.5682 0.1835 0.2854 0.6718 0.1227 0.7351 0.4550 0.3995 0.3696 0.7064 0.4573 0.8555 0.8014 0.1978 0.6353 0.4522 0.8497 0.8181 0.8559 0.5107 0.8562 0.8306 0.8545 0.7343 0.7042 0.2082 0.6639 0.7828 0.8540 0.8507 0.7900 0.6130 0.6194 0.8327 0.5783 0.7733 0.7029 0.8478 0.7638 0.3773 0.8491 0.7648 0.4838 0.8558 0.6788 0.7851 0.2379 0.3063 0.8429 0.7558 0.7481 0.8280 0.6671 0.6921 0.2175 0.8561 0.8376 0.8095 0.1700 0.4595 0.8433 0.8562 0.1944 0.6184 0.8073 0.5504 0.3554 0.4169 0.4756 0.8258 0.6905 0.5206 0.8522 0.8151 0.8310 0.3011 0.5097 0.6840 0.8571 0.7423 0.8168 0.2994 0.8490 0.3639 0.8096 0.3868 0.3329 0.8567 0.7359 0.3785 0.7500 0.8566 0.8540 0.5617 0.7285 0.5027 0.8187 0.7652 0.8463 0.7638 0.5440 0.8570 0.4196 0.8571 0.4312 0.5337 0.8568 0.6766 0.7009 0.3560 0.4182 0.2944 0.1679 0.0704 0.1010 0.0973 0.1046 0.8516 0.1378 0.6110 0.7750 0.5104 0.7346 0.7120 0.7070 0.1612 0.8447 0.7265 0.8107 0.7803 0.6736 0.2004 0.6102 0.6055 0.6658 0.6049 0.7189 0.8168 0.5839 0.3109 0.4191 0.3229 0.4208 0.3577
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69
6 6 6 6 6 7 6 7 7 7 6 1 6 6 6 6 6 6 6 6 7 1 6 8 6 7 1 6 6 7 6 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 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 12.00000 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 1.00783 1.00783 1.00783 1.00783
13884.1444 30070.2013 39443.0674
0.99999 0.00050 -0.00461 -0.00060 0.99977 -0.02147 0.00460 0.02147 0.99976
1
0.00624 0.00288 0.00220
0.12999 0.06002 0.04576
18.06 30.96 33.03 41.57 46.98 65.05 79.74 103.61 117.47 125.22 130.97 172.55 196.20 204.42 213.35 242.89 270.37 278.75 290.95 303.00 322.40 331.82 387.11 391.89 406.62 415.94 442.75 462.38 463.37 478.24 491.88 514.06 528.67 541.50 583.31 606.84 619.13 642.36 665.97 669.50 679.32 683.63 693.35 719.40 733.90 751.50 754.33 826.80 843.21 846.09 867.56 870.69 890.78 914.61 956.71 992.96 1006.36 1043.97 1076.90 1139.33 1154.44 1157.35 1167.10 1186.18 1199.59 1218.68 1236.83 1243.31 1264.73 1274.74 1301.73 1321.88 1333.06 1343.74 1354.93 1378.88 1398.02 1459.81 1466.56 1474.31 1492.25 1506.91 1524.38 1548.73 1554.44 1572.98 1580.61 1583.15 1583.45 1599.53 1608.99 1628.52 1636.48 1649.12 1658.82 1684.98 1689.20 1691.89 1693.10 1701.06 1704.54 1709.01 1771.04 1790.52 1810.28 1827.76 1834.28 1841.87 1843.17 1869.31 1884.21 1902.42 1913.42 1924.07 1940.26 1947.30 1991.55 1996.03 2014.97 2018.03 2025.49 2036.82 2044.14 2053.79 2064.22 2070.97 2114.58 2123.41 2132.71 2171.25 2185.37 2212.21 2219.68 2234.65 2247.83 2253.67 2260.67 2263.98 2266.46 2278.22 2282.93 2288.15 2292.38 2321.08 2338.50 2341.28 2344.37 2347.60 2351.39 2354.85 2365.29 2368.58 2369.31 2374.97 2377.91 2381.70 2386.65 2388.29 2391.40 2403.23 2443.99 2470.74 2564.28 2574.23 2603.95 2618.93 2628.56 2727.68 4542.69 4555.90 4602.31 4637.75 4642.50 4659.96 4676.67 4683.29 4718.25 4721.24 4725.41 4732.94 4733.68 4744.51 4749.38 4752.19 4758.46 4761.71 4777.00 4786.73 4803.10 4843.97 4848.27 4850.50 4854.98 4864.02 4874.64 4875.83 4897.12 4902.40 4904.83 5020.14 5538.83
0.625262
0.655584
0.656528
0.560983
-1596.243232
-1596.212910
-1596.211966
-1596.307511
3.204595D-04
MUNgauss
RevisionA2.0
retrievium
17-Jul-2020
DUDE CCC(C)(C)n1c(nnn1)[C@@H](c2cc3cccc(c3[nH]c2=O)C)[NH+]4CCN(CC4)c5ccc(cc5)F C06077631
RHF
6-31G(d)
(6D,10F)
C1
490.273062
|X|Y|Z|
121.271922 81.464821 37.683557
71.938397
28
|36.858105|
|12.435837|36.858105|
|7.321390|12.312471|36.858105|
|6.110244|7.514117|12.434551|36.858105|
|6.166673|7.533114|12.450756|7.535911|36.858105|
|4.916876|7.740200|12.622980|7.741490|7.710972|53.358707|
|3.692251|5.021071|7.236464|5.911782|5.972976|19.306783|36.858105|
|3.192577|4.249549|5.239854|4.449823|4.411537|12.106490|14.741340|53.358707|
|3.509653|4.889020|5.418174|4.389281|4.288264|12.361846|9.079963|19.522660|53.358707|
|4.558237|7.193453|7.758683|5.558664|5.393175|19.487776|8.936802|12.234254|20.732330|53.358707|
|3.178528|3.939708|5.599097|5.251015|5.459967|9.960590|12.579189|10.651690|7.314754|7.148857|36.858105|
|3.426075|4.124384|6.179444|6.213495|6.392964|9.290306|8.857326|7.826138|6.112963|6.435379|17.678342|0.500000|
|2.773951|3.325292|4.345957|3.878332|4.717718|7.258516|7.622750|8.474720|6.161816|5.828854|12.474858|0.246822|36.858105|
|2.797885|3.247798|4.166509|3.638363|5.047692|6.310402|5.653306|6.328567|5.126294|5.110729|7.592088|0.200258|14.185462|36.858105|
|2.419956|2.737392|3.282782|2.884276|3.906019|4.887406|4.156701|5.101293|4.329418|4.244574|4.946327|0.129774|7.796964|13.237806|36.858105|
|2.330970|2.550611|2.966622|2.619511|3.635190|4.191412|3.355541|4.127426|3.671076|3.693190|3.813602|0.105617|5.115496|7.648983|13.580336|36.858105|
|2.037604|2.203645|2.479208|2.214129|2.927177|3.513300|2.783020|3.550219|3.219415|3.200737|3.064376|0.083681|3.936341|5.107871|7.948483|13.931339|36.858105|
|1.872727|2.047354|2.284563|2.051810|2.597936|3.326407|2.681956|3.535980|3.191168|3.094765|2.925048|0.077506|3.794221|4.542334|6.911935|7.964544|13.607833|36.858105|
|1.908465|2.127999|2.403103|2.157851|2.671479|3.615174|3.013291|4.056755|3.569869|3.374775|3.316159|0.084853|4.508639|5.104332|7.812147|6.763267|7.821256|13.828817|36.858105|
|2.152787|2.447780|2.857712|2.543301|3.201896|4.399119|3.817547|5.027175|4.240729|3.989994|4.386006|0.109172|6.750664|7.848278|13.672832|7.882395|6.874729|8.028490|13.569788|36.858105|
|2.145550|2.486416|2.927584|2.636930|3.125695|4.716313|4.332679|5.986118|4.799358|4.323143|5.032200|0.116900|7.962618|7.020191|8.013159|5.198271|4.586496|5.215785|7.857442|13.770620|53.358707|
|1.959340|2.255102|2.595923|2.367395|2.713462|4.165580|3.749210|5.400080|4.436852|3.935734|4.181058|0.098418|5.809535|5.134568|5.801301|4.258080|4.014042|4.789013|7.276251|9.218288|25.981592|0.500000|
|2.357054|2.793215|3.412984|3.103301|3.535336|5.753035|5.806734|7.928514|5.784073|5.104336|7.368084|0.153635|12.950543|7.853979|6.709670|4.491152|3.772343|3.956503|5.144383|7.799033|19.159393|0.267073|36.858105|
|2.221456|2.634015|3.164503|2.968474|3.121984|5.404914|5.477896|8.197145|5.868286|4.970634|6.537788|0.136159|8.040196|5.376865|4.705933|3.496023|3.064124|3.246403|4.094686|5.399530|11.611593|0.221984|15.677830|73.516695|
|1.711789|1.906891|2.116202|1.924308|2.277255|3.213244|2.674573|3.734278|3.322418|3.080168|2.874033|0.072751|3.694551|3.836916|4.979257|4.402269|4.980728|7.551007|12.610500|7.499567|8.943568|0.209588|4.488159|6.921028|36.858105|
|2.697043|3.234247|4.235240|4.398962|3.932040|7.161248|7.745475|8.939130|6.316496|5.841972|12.596314|0.253192|7.625516|5.179958|3.896221|3.108981|2.618938|2.571877|2.939706|3.723652|6.089441|0.110030|6.511310|12.723549|2.666973|53.358707|
|2.490877|2.996018|3.759345|3.738074|3.500042|6.562581|7.162809|9.810795|6.613701|5.726018|9.440508|0.183402|7.445423|4.913231|3.890601|3.055409|2.622925|2.643517|3.100878|3.931167|6.859204|0.127044|7.770493|18.385008|2.879290|25.404867|0.500000|
|2.363174|2.705352|3.430283|3.656077|3.381731|5.275372|4.999382|5.964483|4.643878|4.421988|7.633786|0.199419|6.366204|4.869526|3.813701|3.102432|2.629245|2.574175|2.913232|3.632532|5.759297|0.105186|5.676324|10.663434|2.638722|17.268825|0.258786|36.858105|
|2.053803|2.316813|2.803596|3.021577|2.702520|4.275178|3.858864|4.973976|4.036904|3.781566|4.969945|0.129437|4.401209|3.570228|3.024803|2.545551|2.242389|2.241091|2.529619|3.009113|4.791574|0.092630|4.414019|9.019141|2.385673|10.462094|0.199446|12.531062|36.858105|
|2.102696|2.365120|2.831262|3.177499|2.629512|4.266933|3.714678|4.808845|4.032188|3.819682|4.429470|0.118656|3.671720|3.047469|2.583938|2.226785|1.973334|1.957755|2.173801|2.540384|3.958936|0.076984|3.573868|7.219249|2.061109|9.045711|0.166140|7.847115|13.155458|53.358707|
|2.308289|2.667966|3.199179|3.587623|2.837892|5.029648|4.446028|5.932613|4.926616|4.570874|4.930582|0.126110|3.841602|3.099044|2.596437|2.219546|1.961972|1.950704|2.177929|2.560622|4.045091|0.078593|3.736209|7.734076|2.069702|10.478164|0.197978|6.674913|7.968379|17.909750|36.858105|
|2.789761|3.338531|4.272678|4.865324|3.665948|7.002556|6.583852|7.950076|6.234934|5.918832|7.481334|0.187397|4.924398|3.820823|3.032122|2.550181|2.197593|2.150849|2.399293|2.900033|4.557381|0.085479|4.390648|8.658848|2.220721|17.269882|0.255027|7.777231|6.655426|10.655330|12.520040|36.858105|
|1.842563|2.035128|2.356594|2.623784|2.201874|3.486953|2.927574|3.891203|3.388022|3.213894|3.325517|0.089871|2.906226|2.500471|2.195667|1.932138|1.746121|1.744428|1.921009|2.186016|3.361637|0.066772|2.905311|5.836583|1.853270|6.072687|0.118821|5.099010|7.838212|18.050334|7.838587|5.093034|36.858105|
|1.772159|1.918846|2.198665|2.490862|2.067336|3.153453|2.566759|3.355056|2.992336|2.901422|2.885192|0.080619|2.536539|2.251317|1.990654|1.786798|1.620399|1.603924|1.738276|1.955768|2.933317|0.058017|2.479487|4.813938|1.668975|4.942405|0.094360|4.155063|5.533698|10.691072|5.529996|4.149674|13.738465|36.858105|
|1.581678|1.695589|1.903452|2.125980|1.798629|2.714972|2.177840|2.888089|2.621957|2.540325|2.394172|0.066602|2.158804|1.946105|1.755431|1.594249|1.464717|1.457037|1.570572|1.738736|2.588303|0.051762|2.140178|4.139497|1.524242|3.948826|0.077318|3.235172|4.113678|6.996428|4.111897|3.232300|7.909466|13.759156|36.858105|
|1.480681|1.595609|1.775263|1.944196|1.677313|2.566283|2.068778|2.800760|2.548415|2.436248|2.247038|0.061342|2.060472|1.849857|1.689278|1.530391|1.418449|1.426121|1.546108|1.698764|2.549505|0.051661|2.091720|4.103512|1.520877|3.701028|0.074649|2.976131|3.822598|6.189850|3.822336|2.974489|6.919665|8.018331|13.822119|36.858105|
|1.517101|1.655981|1.849410|1.998621|1.741432|2.727362|2.235776|3.079570|2.771030|2.604536|2.427002|0.064867|2.236007|1.974199|1.803933|1.614505|1.496969|1.518748|1.666454|1.838025|2.807295|0.057392|2.320538|4.665267|1.652839|4.089311|0.084711|3.253256|4.351405|6.936586|4.353019|3.252201|7.906599|6.867552|7.896332|13.810702|36.858105|
|1.683092|1.862151|2.116775|2.293360|1.982078|3.172325|2.661994|3.663383|3.217789|2.997144|2.942242|0.077601|2.663092|2.294541|2.061521|1.815097|1.663962|1.686662|1.869928|2.099147|3.261447|0.066229|2.770351|5.695017|1.840823|5.223155|0.108711|4.192180|6.149780|10.475471|6.154754|4.190484|13.703641|7.948460|6.864768|8.015640|13.768171|36.858105|
|1.350024|1.442761|1.584796|1.723138|1.504073|2.274337|1.811445|2.461542|2.269550|2.177196|1.943823|0.053204|1.805639|1.642463|1.517889|1.389007|1.298444|1.307525|1.408573|1.529686|2.274602|0.046312|1.837009|3.568629|1.393423|3.114532|0.063128|2.472706|3.037647|4.703767|3.037398|2.471615|4.673095|5.318174|8.181615|14.393612|8.182923|5.318884|97.533100|
|17.579314|8.917911|5.428825|4.685429|4.689640|5.640084|3.213429|3.936926|4.423378|5.607311|2.760702|0.080783|2.457483|2.469614|2.185698|2.117419|1.883332|1.746420|1.776270|1.976240|2.684111|0.050551|2.141633|3.618997|1.610674|3.261160|0.062463|2.110931|1.866910|2.607885|2.105141|2.487044|1.701389|1.639016|1.477462|1.392039|1.426251|1.570208|2.873871|0.500000|
|17.581919|8.680167|6.515137|5.327576|6.714028|6.075947|3.485131|4.071537|4.357491|5.479000|3.104410|0.094104|2.789361|2.904263|2.533849|2.492346|2.168919|1.962627|1.973007|2.217437|2.950635|0.054687|2.349346|3.875200|1.750209|3.532882|0.066589|2.316345|1.997631|2.742240|2.173630|2.612559|1.767396|1.703556|1.523213|1.425809|1.458916|1.615387|2.930836|0.303766|0.500000|
|17.576799|8.684768|6.573894|6.704771|5.450554|6.087918|3.480679|4.078545|4.383128|5.524449|3.086437|0.094106|2.646251|2.645947|2.277329|2.189998|1.917055|1.765327|1.801365|2.031151|2.771449|0.051815|2.251279|3.809613|1.622544|3.654949|0.068059|2.380981|2.083528|2.945255|2.365431|2.845148|1.901648|1.849385|1.647947|1.529778|1.554911|1.721258|3.136251|0.303662|0.301119|0.500000|
|8.886235|17.593401|8.850922|5.506780|6.906532|9.813175|4.863694|5.850258|6.971987|10.208262|3.761621|0.105866|3.330537|3.295840|2.839894|2.657271|2.310656|2.152082|2.232992|2.553506|3.501625|0.064863|2.840230|4.711412|1.998814|4.158893|0.080528|2.561177|2.199634|3.007942|2.481197|3.055221|1.912913|1.792079|1.594195|1.514091|1.580659|1.772853|3.092329|0.216447|0.210657|0.172591|0.500000|
|8.902187|17.615693|8.849221|6.934009|5.513451|9.758493|4.813784|5.843116|7.063010|10.480700|3.702112|0.104964|3.079636|2.920176|2.485466|2.294957|2.010335|1.897369|1.990015|2.275224|3.204657|0.060090|2.662102|4.577586|1.812685|4.330733|0.082680|2.632426|2.302616|3.261426|2.759727|3.417450|2.075093|1.953460|1.730511|1.633266|1.697683|1.906688|3.323496|0.218716|0.172814|0.209415|0.305690|0.500000|
|6.805128|6.816224|8.822613|17.616465|6.863303|7.602578|4.494466|4.862614|4.856146|5.983702|4.211733|0.139125|3.331971|3.252652|2.650070|2.476438|2.109568|1.936860|2.004856|2.324703|3.218667|0.059310|2.710595|4.586077|1.787320|4.935075|0.087046|3.191593|2.692496|3.846746|3.085242|3.936419|2.394028|2.324706|2.009038|1.828388|1.855681|2.096780|3.679411|0.140069|0.167892|0.235861|0.139571|0.169257|0.500000|
|4.626740|5.454393|8.727839|17.567606|6.846833|9.492665|6.282433|6.196942|5.678984|6.678556|6.365356|0.232028|4.401323|4.044616|3.107398|2.776223|2.318893|2.147550|2.274376|2.719328|3.869133|0.070309|3.419604|5.811442|2.017416|7.303632|0.119515|4.487893|3.559380|5.080324|4.143521|5.922223|2.979734|2.815733|2.350282|2.124074|2.183605|2.542632|4.185827|0.103603|0.119508|0.138100|0.122955|0.141426|0.304264|0.500000|
|5.540775|6.901525|8.784610|17.576094|5.485055|9.583571|5.490792|6.044366|6.190809|7.769797|4.663146|0.142343|3.471663|3.172080|2.579634|2.334995|2.010966|1.893474|2.004996|2.338222|3.354938|0.062442|2.902821|5.085284|1.819352|5.740724|0.101667|3.451505|2.968259|4.396118|3.784028|5.046740|2.695890|2.557045|2.188628|2.006365|2.064349|2.365495|3.998932|0.126011|0.127566|0.172097|0.142110|0.209202|0.301441|0.300680|0.500000|
|5.512167|6.828664|8.780609|5.484257|17.577082|9.641119|5.667812|6.031296|5.985632|7.408228|5.004791|0.149621|4.739908|5.269683|4.250282|4.000493|3.214538|2.835571|2.898090|3.462035|4.500116|0.079374|3.631912|5.589939|2.443316|4.920810|0.092763|3.112254|2.519975|3.290542|2.608810|3.288705|2.046722|1.909429|1.677404|1.581639|1.652249|1.872599|3.207636|0.124246|0.170956|0.128508|0.205176|0.140931|0.139698|0.140711|0.122823|0.500000|
|4.685371|5.466203|8.741315|6.944422|17.605931|9.325319|6.243904|6.051789|5.490917|6.446049|6.648654|0.242592|5.705987|6.329606|4.517049|4.108157|3.189894|2.799474|2.894459|3.561589|4.710972|0.081891|3.987120|6.120002|2.427052|6.160457|0.108480|3.979820|3.047984|3.949169|3.065897|4.019752|2.387885|2.233984|1.922266|1.782120|1.851267|2.125041|3.571879|0.104123|0.139012|0.122917|0.140513|0.123031|0.173015|0.206976|0.141088|0.300364|0.500000|
|7.001923|6.933891|8.850258|6.791232|17.626212|7.596669|4.509720|4.833573|4.792830|5.896500|4.286981|0.139976|3.813161|4.150377|3.390301|3.300263|2.714536|2.387814|2.405787|2.804303|3.677069|0.066144|2.981677|4.750730|2.065750|4.521127|0.082538|2.975618|2.438129|3.261811|2.545384|3.182163|2.042736|1.951018|1.711730|1.589525|1.633226|1.837571|3.228365|0.142236|0.240631|0.175057|0.171162|0.141325|0.202066|0.166927|0.139622|0.301321|0.305372|0.500000|
|3.099372|3.532745|4.661723|4.064231|6.230585|6.502646|5.390124|5.751340|4.857071|5.083396|7.012716|0.218017|9.067656|17.723489|8.857453|7.090475|4.708044|3.967042|4.157331|5.632172|6.845187|0.110595|5.581007|7.612669|3.221664|6.471647|0.119297|4.531906|3.338355|3.997183|2.974475|3.711612|2.418072|2.219647|1.917023|1.801322|1.896374|2.187708|3.607526|0.074536|0.091176|0.081618|0.097986|0.086004|0.102709|0.126331|0.094829|0.174346|0.241172|0.142044|0.500000|
|2.495016|2.679954|3.129837|2.767822|4.004958|4.245700|3.299096|3.954570|3.567354|3.681243|3.738378|0.108175|4.695360|7.007667|8.871925|17.715175|8.953541|5.645032|4.894658|5.622395|5.733588|0.097963|3.909762|5.578105|3.526059|4.103878|0.080346|3.017181|2.463190|2.977055|2.176442|2.521425|1.897263|1.774533|1.581205|1.505286|1.573872|1.764097|3.076702|0.062378|0.075440|0.065188|0.076956|0.066019|0.073848|0.081328|0.067459|0.121598|0.127305|0.103388|0.214342|0.500000|
|1.949863|2.070229|2.291219|2.060820|2.708893|3.180141|2.465872|3.144769|2.902303|2.916483|2.677456|0.074293|3.283628|4.131228|5.641100|8.962068|17.744630|8.877678|5.609839|4.955297|4.960615|0.091182|3.121118|4.652626|4.080566|3.154123|0.064004|2.336295|2.020381|2.451515|1.786416|1.987101|1.609572|1.508783|1.372650|1.327587|1.391635|1.533827|2.749971|0.050343|0.058103|0.051041|0.060243|0.052423|0.055276|0.059505|0.052068|0.082280|0.080897|0.071419|0.111367|0.214835|0.500000|
|1.712893|1.854475|2.035354|1.842524|2.284765|2.943278|2.343204|3.124732|2.864068|2.777233|2.516006|0.066968|3.137464|3.615656|4.972665|5.675935|8.917057|17.722187|9.005984|5.686248|5.722662|0.112798|3.302439|5.009672|7.034092|3.074390|0.064623|2.267438|2.017048|2.421599|1.770207|1.925859|1.606129|1.484738|1.360829|1.337857|1.421717|1.564183|2.778460|0.044758|0.049799|0.044948|0.054167|0.048047|0.048637|0.053232|0.047609|0.068916|0.067479|0.059095|0.090302|0.124440|0.215955|0.500000|
|1.745818|1.964771|2.162803|1.948657|2.292103|3.340117|2.783939|3.995036|3.578128|3.262303|2.904027|0.072346|3.678950|3.689654|4.556265|3.939769|4.265297|5.867352|8.811856|6.655099|8.939921|0.222248|4.584804|7.237716|17.535378|3.668214|0.082083|2.592120|2.356015|2.802351|2.103535|2.260000|1.850106|1.656852|1.513857|1.516961|1.657512|1.849176|3.126628|0.045838|0.049264|0.045742|0.057660|0.052183|0.049960|0.056303|0.051546|0.068784|0.066974|0.057371|0.086067|0.089845|0.099130|0.152465|0.500000|
|1.641124|1.825293|2.038170|1.884606|2.170385|3.098237|2.608947|3.648448|3.207029|2.957270|2.859520|0.072235|3.642067|3.664907|4.539757|3.936406|4.272509|5.888586|8.805357|6.615974|8.886815|0.224924|4.565739|7.292484|17.526540|3.726193|0.082797|2.770274|2.548211|2.950850|2.149135|2.268369|1.959616|1.754688|1.604568|1.609416|1.759335|1.961424|3.312718|0.042832|0.046373|0.043567|0.052570|0.048512|0.048569|0.055369|0.049718|0.063603|0.064775|0.054800|0.085542|0.089757|0.099363|0.153408|0.300860|0.500000|
|1.597358|1.758064|1.924826|1.756988|2.075107|2.875698|2.344394|3.258256|2.958833|2.773927|2.491148|0.064149|3.094469|3.262730|4.157731|3.960153|4.743124|7.278224|8.886414|5.557776|6.546106|0.146957|3.586373|5.669180|17.614436|3.160260|0.068769|2.311016|2.114755|2.520022|1.853179|1.974642|1.684515|1.532667|1.411390|1.409629|1.522100|1.676374|2.927739|0.041996|0.045529|0.042083|0.051251|0.046441|0.045756|0.050851|0.046228|0.061859|0.060920|0.052978|0.078727|0.090190|0.113373|0.225114|0.302885|0.303029|0.500000|
|2.479606|2.788379|3.585274|3.995567|3.581819|5.218566|4.673954|5.335900|4.323849|4.278197|6.960580|0.216126|5.568828|4.661429|3.613422|3.045263|2.558735|2.446283|2.691114|3.302576|4.959078|0.090173|4.614894|8.180195|2.406818|12.392754|0.181387|17.616034|8.841985|9.653874|5.894319|7.129175|4.808969|4.224920|3.254457|2.894996|3.047678|3.801049|5.444873|0.060884|0.067815|0.070409|0.072089|0.074699|0.098367|0.142303|0.102471|0.088901|0.119721|0.089012|0.129019|0.084697|0.063998|0.060063|0.065237|0.069365|0.059414|0.500000|
|2.255720|2.568398|3.219672|3.288022|3.307206|4.941447|4.672254|5.661836|4.414493|4.180526|7.177241|0.182960|7.467820|5.729162|4.534707|3.565642|2.994899|2.951219|3.399401|4.359922|6.991816|0.124587|6.904220|12.089642|3.028376|12.325928|0.224553|17.687998|8.846245|7.700921|4.983086|5.641506|4.179636|3.507539|2.855114|2.680865|2.933419|3.654041|5.116643|0.056193|0.062282|0.062362|0.068790|0.068520|0.081010|0.108907|0.084962|0.086696|0.109149|0.080766|0.140212|0.094189|0.072684|0.071209|0.081211|0.089372|0.072613|0.299865|0.500000|
|1.905196|2.108796|2.519606|2.718646|2.481384|3.731386|3.259761|4.176360|3.485431|3.314441|4.135389|0.112298|3.852198|3.295329|2.866985|2.464540|2.191358|2.184308|2.434131|2.841504|4.393299|0.085459|3.846574|7.513585|2.297858|7.624329|0.145533|8.988238|17.612495|12.501555|5.730935|4.978332|7.310031|5.735569|4.335890|3.963030|4.356721|5.781749|7.109833|0.048250|0.051919|0.053875|0.055725|0.057853|0.068889|0.088307|0.073538|0.064418|0.077889|0.063229|0.086693|0.066529|0.055249|0.054950|0.062142|0.068707|0.057125|0.215903|0.213753|0.500000|
|1.944539|2.207564|2.627120|2.747513|2.529817|4.097489|3.738983|5.066048|4.082003|3.720335|4.627736|0.114744|4.339201|3.466124|3.021663|2.515677|2.247979|2.294729|2.640467|3.123662|5.159394|0.102756|4.749762|10.501592|2.548389|9.396019|0.211038|8.889927|17.453385|12.187257|7.045804|5.774127|6.737262|4.701161|3.750063|3.702687|4.454158|6.362596|6.715013|0.049537|0.052520|0.054239|0.059043|0.061209|0.067938|0.087416|0.075551|0.066842|0.078102|0.063126|0.087500|0.066436|0.055942|0.057548|0.070484|0.076685|0.062251|0.173739|0.216651|0.301857|0.500000|
|2.292811|2.619336|3.063293|3.527977|2.668288|4.682871|3.907250|5.228330|4.589723|4.347673|4.095076|0.108542|3.239124|2.706565|2.299072|2.004731|1.785728|1.768532|1.949643|2.255293|3.488638|0.068152|3.120386|6.279654|1.859537|7.632852|0.144541|4.988161|5.730463|12.501102|17.614000|8.991155|7.312091|5.728019|4.332572|3.963492|4.361342|5.792020|7.110241|0.058477|0.059350|0.066083|0.066965|0.076588|0.085383|0.110442|0.107095|0.067811|0.078536|0.067546|0.073455|0.055070|0.045602|0.044924|0.052586|0.053312|0.046736|0.132070|0.109430|0.128038|0.143250|0.500000|
|2.173353|2.529742|2.969830|3.186829|2.647246|4.802978|4.309020|6.185041|5.098565|4.532716|4.591348|0.112201|3.767970|3.004500|2.570178|2.181210|1.949294|1.968136|2.225624|2.603018|4.211233|0.083536|3.889284|8.508739|2.152426|9.402366|0.209041|5.785384|7.047284|12.193335|17.444216|8.881004|6.742093|4.700631|3.750089|3.704160|4.458747|6.374004|6.717029|0.055668|0.056917|0.061035|0.066576|0.073021|0.076441|0.098896|0.093369|0.069117|0.078494|0.065677|0.078320|0.058631|0.049117|0.049765|0.061435|0.062401|0.053309|0.134426|0.129674|0.143262|0.206823|0.302139|0.500000|
|3.004725|3.728427|4.700259|5.180805|3.789944|8.290435|7.664662|9.883782|7.879623|7.304020|6.943189|0.167066|4.646277|3.636265|2.921609|2.468464|2.140076|2.101650|2.343883|2.813693|4.420426|0.083436|4.205624|8.286950|2.182283|12.322698|0.220870|5.641625|4.980088|7.700858|8.867009|17.695138|4.182453|3.506166|2.855056|2.682813|2.937857|3.660995|5.120041|0.074815|0.076602|0.084236|0.094652|0.109342|0.112835|0.162337|0.157977|0.095449|0.110636|0.090308|0.097989|0.067694|0.053855|0.052440|0.062572|0.061229|0.054013|0.144899|0.126544|0.109366|0.129752|0.214231|0.217460|0.500000|
|2.984614|3.494732|4.577848|5.753644|3.922240|6.861022|5.880589|6.610511|5.512067|5.579716|6.838378|0.200854|4.526503|3.718358|2.929230|2.518753|2.156466|2.075104|2.271197|2.724375|4.129803|0.076837|3.841324|7.164074|2.077651|12.376019|0.179973|7.116220|5.873781|9.628654|8.844035|17.630039|4.802767|4.218350|3.251200|2.893339|3.046680|3.799401|5.442454|0.072788|0.077616|0.086558|0.086415|0.098333|0.129164|0.212608|0.163211|0.094212|0.121067|0.096245|0.104808|0.070569|0.054654|0.051685|0.058152|0.058656|0.051791|0.216580|0.144866|0.131708|0.134143|0.216159|0.173724|0.299026|0.500000|
|1.875247|2.014360|2.326870|2.695013|2.193655|3.273100|2.634778|3.365135|3.009999|2.967184|2.989250|0.085842|2.589692|2.323310|2.033061|1.835642|1.652284|1.617738|1.739598|1.965364|2.911595|0.056919|2.464303|4.685946|1.650611|5.024446|0.092785|4.268118|5.267006|9.922235|5.261877|4.261164|8.954240|17.734031|8.915499|5.678843|4.950522|5.658482|9.611756|0.047857|0.050138|0.054858|0.051779|0.056691|0.070490|0.085793|0.076354|0.055612|0.066226|0.057897|0.064614|0.051139|0.042853|0.041482|0.045353|0.047902|0.042159|0.127880|0.098923|0.152901|0.119077|0.152567|0.119024|0.098788|0.127597|0.500000|
|1.523739|1.614717|1.798833|2.016966|1.707594|2.528479|1.999632|2.635139|2.418403|2.366697|2.184772|0.061499|1.979129|1.810304|1.640682|1.506056|1.387575|1.373861|1.468140|1.615287|2.375542|0.047404|1.944460|3.706583|1.421399|3.508081|0.068240|2.857313|3.460563|5.666615|3.458835|2.854824|5.619830|8.853056|17.747083|8.962706|5.642839|4.950340|16.729199|0.039626|0.040845|0.044311|0.042099|0.045708|0.053632|0.061551|0.057568|0.044178|0.050521|0.045567|0.049963|0.041728|0.036336|0.035762|0.039121|0.041401|0.036767|0.081471|0.070973|0.102148|0.087514|0.102047|0.087502|0.070948|0.081388|0.212675|0.500000|
|1.425802|1.555674|1.720366|1.834794|1.623691|2.546035|2.080018|2.903757|2.633519|2.459863|2.228968|0.059137|2.086502|1.850457|1.711891|1.536367|1.436718|1.468301|1.613244|1.761986|2.693555|0.055683|2.197390|4.430364|1.618598|3.684907|0.077703|2.879084|3.714839|5.610297|3.716857|2.878852|5.617603|4.951806|5.643337|8.959098|17.747283|8.857900|16.737700|0.037443|0.038124|0.040394|0.041533|0.044350|0.047407|0.055096|0.052644|0.043142|0.047668|0.042322|0.049134|0.041420|0.037147|0.038384|0.045249|0.047977|0.041549|0.074350|0.073759|0.102761|0.109526|0.102901|0.109659|0.073895|0.074344|0.107526|0.124623|0.500000|
|1.697572|1.898750|2.158274|2.294100|2.018559|3.301916|2.817976|3.975120|3.450138|3.149350|3.093665|0.079453|2.836204|2.403405|2.168556|1.887527|1.734181|1.775720|1.993715|2.244192|3.558942|0.073149|3.043843|6.473929|1.982401|5.561452|0.121523|4.318506|6.276454|9.544910|6.286789|4.318758|8.878268|5.642635|4.947309|5.688717|8.967334|17.711241|9.636720|0.044065|0.045249|0.047799|0.050629|0.054038|0.057723|0.070247|0.065663|0.053458|0.059993|0.051516|0.062678|0.050471|0.044132|0.045679|0.055728|0.058972|0.049809|0.104112|0.106452|0.154131|0.205486|0.154575|0.206204|0.106770|0.104108|0.124207|0.107474|0.214414|0.500000|
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