Version2.0
2020-02-01T15:40:40Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
08-Dec-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCC[C@@H](c1nnnn1Cc2ccccc2)[NH+](Cc3cc4cc(cc(c4[nH]c3=O)C)C)C5CCCC5 C13500068
RHF
6-31G(d)
(6D,7F)
CCC[C@@H](c1nnnn1Cc2ccccc2)[NH+](Cc3cc4cc(cc(c4[nH]c3=O)C)C)C5CCCC5
C01[X(C29H37N6O1)]
213
C1
614
CCC[C@@H](c1nnnn1Cc1ccccc1)[NH+](C1CCCC1)Cc1cc2cc(C)cc(c2[nH]c1=O)C
CCC[C@@H](c1nnnn1Cc1ccccc1)[NH+](C1CCCC1)Cc1cc2cc(C)cc(c2[nH]c1=O)C
CCC[C@H]([NH+](CC1=Cc2cc(C)cc(C)c2NC1=O)C3CCCC3)c4nnnn4Cc5ccccc5
InChIKey=VGCZUQBHJISRME-SANMLTNESA-O
InChI=1S/C29H36N6O/c1-4-10-26(28-31-32-33-35(28)18-22-11-6-5-7-12-22)34(25-13-8-9-14-25)19-24-17-23-16-20(2)15-21(3)27(23)30-29(24)36/h5-7,11-12,15-17,25-26H,4,8-10,13-14,18-19H2,1-3H3,(H,30,36)/p+1/t26-/m0/s1
InChI=1/C29H36N6O/c1-4-10-26(28-31-32-33-35(28)18-22-11-6-5-7-12-22)34(25-13-8-9-14-25)19-24-17-23-16-20(2)15-21(3)27(23)30-29(24)36/h5-7,11-12,15-17,25-26H,4,8-10,13-14,18-19H2,1-3H3,(H,30,36)/p+1/t26-/m0/s1/fC29H37N6O/h30,34H/q+1
CCC[C@@H](c1nnnn1Cc2ccccc2)[NH+](Cc3cc4cc(cc(c4[nH]c3=O)C)C)C5CCCC5
C01[X(C29H37N6O1)]
213
C01
614
CCC[C@@H](c1nnnn1Cc1ccccc1)[NH+](C1CCCC1)Cc1cc2cc(C)cc(c2[nH]c1=O)C
CCC[C@@H]([C@@H]1NNNN1Cc1ccccc1)[NH](C1CCCC1)CC1=Cc2cc(C)cc(c2N[C@@H]1O)C
CCC[C@@H]([C@@H]1NNNN1Cc2ccccc2)[NH](CC3=Cc4cc(C)cc(C)c4N[C@@H]3O)C5CCCC5
InChIKey=KFYGVYCTGHCOLG-WIIGKZCBSA-N
InChI=1S/C29H43N6O/c1-4-10-26(28-31-32-33-35(28)18-22-11-6-5-7-12-22)34(25-13-8-9-14-25)19-24-17-23-16-20(2)15-21(3)27(23)30-29(24)36/h5-7,11-12,15-17,25-26,28-34,36H,4,8-10,13-14,18-19H2,1-3H3/t26-,28+,29+/m0/s1
InChI=1/C29H43N6O/c1-4-10-26(28-31-32-33-35(28)18-22-11-6-5-7-12-22)34(25-13-8-9-14-25)19-24-17-23-16-20(2)15-21(3)27(23)30-29(24)36/h5-7,11-12,15-17,25-26,28-34,36H,4,8-10,13-14,18-19H2,1-3H3/t26-,28+,29+/m0/s1
4064.6835995577
-1521.0817716
1-A
17366.5908
130
484
614
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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10.13643
-3.1097 -3.3494 2.0715
5.0180
|XX|YY|ZZ|XY|XZ|YZ|
-149.6459 -196.9319 -196.7555 -9.8871 7.6298 4.7160
|XX|YY|ZZ|XY|XZ|YZ|
31.4652 -15.8208 -15.6444 -9.8871 7.6298 4.7160
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-156.0822 -54.7955 20.1510 -64.6963 -135.1842 16.7782 17.5033 -12.1841 21.3806 75.9899
|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|A|A|A|A|A|A|A|A|A|A|A|A|
9.1483 23.5140 27.4560 31.7234 36.7281 47.9743 54.4025 58.6731 79.6091 82.1497 86.8692 91.5412 101.1020 109.0799 111.5693 124.0637 138.7796 150.0846 184.5890 187.8535 210.5660 215.7912 224.3596 231.0898 245.4305 262.6027 268.1268 275.9197 293.7205 300.4828 306.3220 314.3710 334.8814 342.8550 370.1997 396.6379 413.4137 423.2880 428.6079 442.3816 454.9500 471.5580 500.1085 510.7592 544.9492 575.1030 580.9919 589.2148 603.6227 624.0736 632.0986 638.0179 644.2465 671.8153 677.8850 700.9966 727.1647 758.9971 775.2111 780.2848 792.2374 806.0420 813.7561 822.7347 827.5728 839.9095 861.2139 872.7656 882.9917 894.0241 914.5165 930.8131 957.2784 964.7876 968.5996 972.4711 981.4657 986.0711 1009.4033 1012.2373 1020.3739 1037.5806 1042.4886 1046.5385 1063.9805 1065.5704 1073.5295 1080.0614 1089.2981 1095.6799 1107.8957 1111.7916 1115.5599 1119.4339 1129.8086 1135.4255 1136.5989 1140.3993 1146.7278 1160.1828 1165.5820 1173.2324 1179.1480 1186.8293 1210.7919 1218.5356 1225.3040 1246.6608 1250.3257 1264.4183 1277.5398 1284.5874 1299.6986 1306.8921 1317.6637 1319.6805 1329.6859 1343.7655 1357.5307 1360.7446 1372.9906 1391.5010 1395.4469 1407.0623 1408.5265 1424.9148 1434.2335 1449.8287 1451.9242 1454.7653 1463.6128 1465.3050 1473.9553 1485.0005 1493.3033 1502.2061 1506.2633 1519.6365 1530.7336 1542.0437 1544.8174 1553.7707 1563.3707 1567.3624 1571.1749 1572.2345 1577.4023 1591.2759 1603.7452 1605.4679 1622.9347 1623.4727 1628.7287 1631.7012 1634.4944 1635.6696 1637.8499 1639.1965 1642.8484 1643.2948 1646.5731 1648.2051 1649.3974 1655.2364 1657.2800 1659.7151 1671.9238 1673.6233 1676.1150 1744.8371 1785.8972 1791.1650 1810.1180 1812.7253 1832.8129 1882.3312 3197.6464 3207.1285 3210.4444 3210.9168 3224.0783 3229.3195 3235.9726 3239.6510 3246.5394 3247.9603 3251.0850 3268.1326 3270.5814 3275.7494 3279.6236 3285.5010 3288.4645 3289.6189 3289.7500 3299.9765 3306.5989 3306.9525 3314.3815 3334.1368 3337.2410 3352.0735 3364.8899 3365.8008 3368.2450 3368.9312 3369.7303 3377.1348 3378.0454 3388.4453 3397.1791 3575.4832 3852.9141
5.3078 4.7170 4.8311 4.4701 3.8831 3.7834 3.7995 3.5551 3.8585 2.3399 1.4299 2.7903 1.8298 4.0334 3.7778 4.0778 3.6815 4.7493 4.3830 1.2178 4.1101 4.9140 2.4985 2.5864 1.8774 2.5083 4.6307 1.9071 2.8502 3.5002 2.7721 2.9942 2.6995 4.4335 4.6009 4.4739 3.1209 2.9564 6.0228 3.3745 2.9080 4.3106 3.5214 3.3361 3.2976 4.4899 3.4405 2.9533 3.6944 4.2975 2.9089 4.0780 2.9295 4.0583 6.2432 3.2231 1.4553 3.6854 5.1918 1.8100 2.1136 2.7658 3.5372 2.8112 4.8864 3.0996 2.1000 2.2170 3.3249 3.3914 1.9875 2.4165 2.5780 1.2477 3.0626 2.5569 1.7090 1.3370 1.8539 2.5785 1.6888 2.5150 1.3465 3.4168 1.8777 2.2917 2.3107 1.6072 5.5777 1.6920 2.5740 1.3644 1.6309 1.5641 2.2902 2.0978 1.7576 1.3451 7.2839 2.9880 2.2669 1.4849 1.5381 1.8086 2.8279 2.4799 2.3223 2.7436 2.7968 1.9092 3.2625 1.8940 2.4080 1.1970 2.5500 1.7589 1.3595 1.8403 1.7152 1.4646 1.5699 1.5686 1.5439 2.5582 1.2339 1.8288 1.2727 1.2912 4.8078 1.7016 1.2724 1.1697 1.3051 1.4132 1.3819 1.3376 1.4265 1.2819 1.3565 2.0667 1.5017 1.4076 1.3435 1.7427 1.2323 1.2755 1.4369 2.0359 3.3511 1.6805 2.0909 1.4541 1.0442 1.1162 1.0431 1.1362 1.2073 1.3097 1.0915 1.0481 1.1073 1.3176 1.3522 1.5563 1.1166 1.5810 2.0532 1.4417 1.1110 6.7572 5.1726 6.6021 5.1382 5.4961 6.1297 5.5985 1.0414 1.0619 1.0401 1.0373 1.0722 1.0667 1.0639 1.0914 1.0667 1.1029 1.0815 1.1029 1.0855 1.1030 1.1011 1.0615 1.1006 1.1021 1.1030 1.1054 1.0982 1.0632 1.1002 1.1016 1.0975 1.0906 1.0921 1.1028 1.0887 1.0915 1.0947 1.0925 1.0922 1.0958 1.0990 1.0791 1.0781
0.0003 0.0015 0.0021 0.0027 0.0031 0.0051 0.0066 0.0072 0.0144 0.0093 0.0064 0.0138 0.0110 0.0283 0.0277 0.0370 0.0418 0.0630 0.0880 0.0253 0.1074 0.1348 0.0741 0.0814 0.0666 0.1019 0.1961 0.0855 0.1449 0.1862 0.1533 0.1743 0.1784 0.3071 0.3715 0.4147 0.3143 0.3121 0.6519 0.3891 0.3546 0.5648 0.5189 0.5128 0.5770 0.8749 0.6842 0.6041 0.7931 0.9861 0.6848 0.9781 0.7164 1.0792 1.6903 0.9332 0.4534 1.2509 1.8383 0.6493 0.7816 1.0587 1.3801 1.1211 1.9717 1.2883 0.9177 0.9950 1.5273 1.5971 0.9794 1.2336 1.3919 0.6843 1.6929 1.4247 0.9700 0.7660 1.1129 1.5566 1.0359 1.5953 0.8622 2.2049 1.2524 1.5331 1.5690 1.1046 3.8994 1.1968 1.8615 0.9936 1.1958 1.1548 1.7224 1.5934 1.3378 1.0307 5.6433 2.3697 1.8146 1.2043 1.2600 1.5010 2.4426 2.1695 2.0542 2.5123 2.5761 1.7984 3.1372 1.8414 2.3966 1.2046 2.6085 1.8048 1.4162 1.9579 1.8623 1.5977 1.7437 1.7895 1.7713 2.9841 1.4423 2.1877 1.5425 1.5991 5.9716 2.1217 1.6059 1.4797 1.6705 1.8362 1.8156 1.7784 1.9068 1.7442 1.8727 2.8955 2.1114 2.0022 1.9346 2.5224 1.7924 1.8576 2.1065 3.0374 5.0782 2.5520 3.2447 2.2581 1.6321 1.7509 1.6419 1.7911 1.9082 2.0733 1.7357 1.6675 1.7688 2.1089 2.1674 2.5123 1.8070 2.5660 3.3815 2.3792 1.8390 12.1208 9.7202 12.4796 9.9192 10.6407 12.1317 11.6873 6.2739 6.4356 6.3163 6.3012 6.5668 6.5543 6.5642 6.7487 6.6240 6.8550 6.7350 6.9404 6.8410 6.9736 6.9777 6.7510 7.0123 7.0268 7.0331 7.0925 7.0744 6.8502 7.1205 7.2150 7.2015 7.2203 7.2855 7.3609 7.2770 7.2987 7.3237 7.3414 7.3433 7.4126 7.4728 8.1278 9.4296
0.4194 1.0057 0.7697 0.0376 0.4236 0.1762 0.4763 0.4914 2.1721 0.5091 0.8529 1.0016 0.4527 4.4743 2.4588 3.1538 1.0091 2.4224 6.0716 2.5644 0.1733 2.0549 1.0513 0.3419 0.6362 1.5949 1.3692 0.2004 0.7320 1.8390 2.8780 5.5354 6.8142 0.7819 0.2893 2.3986 1.2494 1.1640 12.8899 5.5145 0.3830 12.3597 9.7516 4.2118 1.4296 9.6823 1.5482 4.3516 21.3478 2.9286 1.6142 7.8512 3.3940 12.5009 0.7716 14.8941 44.0659 9.9756 3.2852 26.2610 38.2359 17.4532 6.0865 29.3980 10.6159 27.5465 6.5832 24.4541 31.2880 4.5048 10.4740 5.6894 8.3698 0.2161 2.7949 0.8735 3.5992 14.5090 8.8059 15.0513 3.8062 7.5086 3.8350 10.2155 6.1459 26.2874 14.0528 13.1222 3.3415 14.1997 13.7859 0.0670 15.3790 2.1951 1.5071 12.1610 2.4341 0.2087 0.7385 21.6605 5.4141 0.2654 3.8394 1.8751 7.9290 0.2356 6.5824 12.2014 9.1945 23.4288 23.2293 2.0035 63.0076 1.1901 7.8570 7.1851 1.8103 3.2627 5.2788 34.3871 46.9704 53.4387 6.3129 9.2593 7.3723 7.7223 0.3869 0.5120 17.4647 19.5780 7.0241 11.9646 0.6419 22.2809 7.3836 2.2301 3.1015 5.9586 30.2330 15.8887 25.9987 48.2006 16.1233 35.4062 3.9084 1.2424 23.5897 45.5000 15.8220 188.9616 12.6262 11.3516 8.0623 6.0425 8.5897 6.5025 11.9558 8.8411 4.9065 8.6628 4.9461 33.9320 10.5975 11.9820 20.1798 11.3020 4.8793 84.4743 9.4914 9.4683 2.3292 44.2953 0.5661 16.0584 11.0834 1147.4979 22.3510 46.1343 17.0455 29.0211 9.0893 42.8395 27.4119 1.3184 20.7340 21.1232 17.5515 18.6500 3.3719 48.5676 10.5764 12.8548 18.9980 21.4860 21.8352 35.8679 11.0964 5.3516 17.2997 8.3418 10.5070 11.1770 12.1001 0.8240 0.1924 3.9207 2.3208 6.3996 10.4749 14.7718 10.2591 207.8027 88.7414
0.6506 2.1965 3.5421 5.6211 1.6603 2.6081 3.2744 0.3705 1.5702 0.7739 1.0299 0.9471 0.1341 0.2402 0.8203 0.7837 0.7836 2.3774 2.6108 0.1934 3.5268 1.3256 1.4844 0.1658 1.3985 0.6522 1.4501 1.0990 0.5974 0.6761 1.1839 1.5132 0.5095 2.1372 1.1846 1.0989 1.5620 0.7081 7.2266 6.9645 0.1171 0.5035 3.3987 1.0501 1.9750 11.4732 0.6018 1.0589 1.6104 0.9861 0.6904 1.4542 3.2734 1.0108 3.6734 4.0362 3.6954 0.9001 8.5361 1.3851 3.5936 2.0207 2.4277 4.6869 1.3391 0.8207 3.1351 1.1808 1.6679 6.8767 2.3242 3.6229 7.9754 1.9094 4.9182 15.8962 3.0200 1.2410 2.1399 8.5173 0.5784 2.3196 1.4432 17.3957 1.9612 3.1411 2.3028 1.2261 20.4486 9.6158 7.8254 0.0925 10.3707 2.9534 7.0981 18.0593 4.0921 0.2012 4.2061 8.6521 11.0255 0.6611 0.2486 0.1066 5.2706 3.7996 6.1927 7.4821 5.1984 1.5710 4.0725 9.0294 3.9643 3.2267 4.7491 3.6870 7.0231 1.8878 2.6482 5.4305 18.3666 5.5189 8.1401 10.8123 12.4409 59.2233 1.3533 1.5309 340.4423 7.9248 9.0571 13.3954 3.2585 3.0332 4.2827 1.1174 1.4626 1.9989 2.9570 16.7318 11.5067 11.4716 8.5249 3.5322 13.4618 3.3147 8.4367 19.7328 17.1088 25.3320 0.5594 13.8839 18.4741 35.6027 22.3858 2.7275 14.6058 14.3335 20.3361 17.2399 4.8233 22.0690 37.7559 3.6394 7.5121 4.8482 0.8062 5.3375 3.3381 8.1213 6.2091 194.4271 18.4594 25.2955 52.9160 68.6167 119.4532 36.5818 110.2103 203.0590 89.9279 24.6275 38.4679 113.8886 87.8971 64.2400 17.7868 116.7775 81.7126 19.6937 101.0369 114.5830 135.6071 92.3630 53.1480 82.5493 70.4855 74.5485 50.4420 31.7413 34.5832 39.8790 131.3870 36.9079 46.2173 41.9874 27.1319 85.3841 42.9396 23.3343 195.8456 26.9185 45.6568
0.6552 0.7498 0.7499 0.7283 0.7395 0.7479 0.7422 0.6801 0.6715 0.6244 0.7478 0.7196 0.7499 0.7437 0.6788 0.7332 0.7288 0.7172 0.3775 0.7258 0.6783 0.2924 0.7384 0.6091 0.2672 0.3684 0.7500 0.5611 0.5271 0.3010 0.1450 0.6109 0.1048 0.1436 0.2603 0.6690 0.5035 0.3099 0.5804 0.7018 0.5560 0.1737 0.1713 0.6722 0.3128 0.1148 0.6691 0.4026 0.7317 0.7438 0.7091 0.6284 0.7448 0.6449 0.7307 0.2175 0.4705 0.3964 0.0756 0.7027 0.0989 0.0976 0.3449 0.0509 0.4081 0.7497 0.6662 0.5052 0.6750 0.0555 0.4082 0.7469 0.1092 0.7279 0.1826 0.1582 0.2347 0.7203 0.7092 0.3625 0.7446 0.7266 0.5075 0.0878 0.5093 0.1585 0.6951 0.7207 0.0699 0.7301 0.4306 0.6868 0.2586 0.4221 0.1001 0.6411 0.6426 0.6386 0.5601 0.4460 0.4494 0.7483 0.7426 0.6783 0.1403 0.7276 0.5312 0.4381 0.6927 0.7479 0.5138 0.4018 0.6069 0.7483 0.2368 0.5792 0.7480 0.7416 0.7462 0.3831 0.4203 0.2832 0.7486 0.1185 0.7441 0.2842 0.6119 0.3599 0.2536 0.6582 0.4188 0.7500 0.6962 0.7041 0.6058 0.7477 0.7029 0.2851 0.5724 0.2285 0.1965 0.6695 0.7466 0.3467 0.7253 0.5797 0.4515 0.3747 0.5763 0.2265 0.4347 0.0664 0.7486 0.6951 0.7438 0.6765 0.4855 0.3066 0.6959 0.7460 0.7490 0.3971 0.4665 0.5740 0.7280 0.6072 0.2841 0.5251 0.7408 0.1595 0.7409 0.4149 0.6633 0.7434 0.3304 0.2677 0.0403 0.3616 0.0079 0.0561 0.1817 0.2709 0.6177 0.5039 0.0626 0.7343 0.2865 0.7354 0.2496 0.7386 0.2184 0.0531 0.3519 0.6819 0.6974 0.7464 0.6183 0.0385 0.5325 0.7356 0.3134 0.4799 0.3100 0.4218 0.7353 0.3030 0.2180 0.3635 0.7157 0.6556 0.1011 0.1970 0.2140
0.7917 0.8570 0.8571 0.8428 0.8502 0.8558 0.8520 0.8096 0.8035 0.7688 0.8557 0.8370 0.8571 0.8530 0.8087 0.8461 0.8431 0.8353 0.5481 0.8411 0.8083 0.4524 0.8495 0.7571 0.4217 0.5384 0.8571 0.7188 0.6903 0.4627 0.2533 0.7584 0.1897 0.2511 0.4131 0.8016 0.6698 0.4731 0.7345 0.8248 0.7147 0.2959 0.2925 0.8040 0.4765 0.2059 0.8018 0.5740 0.8451 0.8530 0.8298 0.7718 0.8537 0.7841 0.8444 0.3573 0.6399 0.5677 0.1406 0.8254 0.1801 0.1778 0.5129 0.0969 0.5796 0.8569 0.7997 0.6712 0.8059 0.1051 0.5798 0.8551 0.1969 0.8425 0.3088 0.2732 0.3802 0.8374 0.8298 0.5321 0.8536 0.8416 0.6733 0.1614 0.6749 0.2737 0.8201 0.8377 0.1306 0.8440 0.6020 0.8143 0.4109 0.5937 0.1820 0.7813 0.7824 0.7794 0.7180 0.6168 0.6201 0.8560 0.8523 0.8083 0.2460 0.8423 0.6938 0.6092 0.8184 0.8558 0.6788 0.5732 0.7553 0.8560 0.3829 0.7335 0.8558 0.8516 0.8547 0.5539 0.5919 0.4414 0.8562 0.2119 0.8533 0.4426 0.7592 0.5293 0.4046 0.7939 0.5904 0.8571 0.8209 0.8264 0.7545 0.8556 0.8256 0.4437 0.7281 0.3719 0.3285 0.8020 0.8549 0.5149 0.8408 0.7339 0.6221 0.5451 0.7312 0.3693 0.6060 0.1246 0.8562 0.8201 0.8531 0.8070 0.6537 0.4693 0.8207 0.8545 0.8565 0.5685 0.6362 0.7293 0.8426 0.7556 0.4424 0.6886 0.8511 0.2751 0.8512 0.5865 0.7976 0.8528 0.4967 0.4224 0.0776 0.5312 0.0156 0.1062 0.3075 0.4263 0.7637 0.6701 0.1179 0.8468 0.4454 0.8475 0.3995 0.8496 0.3586 0.1008 0.5207 0.8108 0.8217 0.8548 0.7641 0.0741 0.6949 0.8477 0.4773 0.6485 0.4733 0.5934 0.8475 0.4650 0.3579 0.5332 0.8343 0.7920 0.1837 0.3292 0.3525
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 70 71 72 73
6 6 6 6 1 6 7 7 7 7 6 6 6 6 6 6 6 7 1 6 6 6 6 6 6 6 6 6 7 1 6 8 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 1 1 1 1 1 1
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 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 14.00307 1.00783 12.00000 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
12678.6887 20863.8084 27598.2795
0.99958 -0.02853 0.00548 0.02854 0.99959 -0.00302 -0.00540 0.00317 0.99998
1
0.00683 0.00415 0.00314
0.14234 0.08650 0.06539
13.16 33.83 39.50 45.64 52.84 69.02 78.27 84.42 114.54 118.20 124.99 131.71 145.46 156.94 160.52 178.50 199.67 215.94 265.58 270.28 302.96 310.48 322.80 332.49 353.12 377.83 385.77 396.99 422.60 432.33 440.73 452.31 481.82 493.29 532.63 570.67 594.81 609.02 616.67 636.49 654.57 678.47 719.54 734.87 784.06 827.44 835.92 847.75 868.48 897.90 909.45 917.97 926.93 966.59 975.33 1008.58 1046.23 1092.03 1115.36 1122.66 1139.85 1159.71 1170.81 1183.73 1190.69 1208.44 1239.09 1255.72 1270.43 1286.30 1315.79 1339.23 1377.31 1388.11 1393.60 1399.17 1412.11 1418.74 1452.31 1456.38 1468.09 1492.85 1499.91 1505.74 1530.83 1533.12 1544.57 1553.97 1567.26 1576.44 1594.01 1599.62 1605.04 1610.62 1625.54 1633.62 1635.31 1640.78 1649.89 1669.24 1677.01 1688.02 1696.53 1707.58 1742.06 1753.20 1762.94 1793.67 1798.94 1819.22 1838.09 1848.23 1869.98 1880.33 1895.82 1898.73 1913.12 1933.38 1953.18 1957.81 1975.43 2002.06 2007.74 2024.45 2026.56 2050.13 2063.54 2085.98 2089.00 2093.08 2105.81 2108.25 2120.69 2136.58 2148.53 2161.34 2167.18 2186.42 2202.38 2218.66 2222.65 2235.53 2249.34 2255.08 2260.57 2262.09 2269.53 2289.49 2307.43 2309.91 2335.04 2335.82 2343.38 2347.65 2351.67 2353.36 2356.50 2358.44 2363.69 2364.33 2369.05 2371.40 2373.11 2381.52 2384.46 2387.96 2405.53 2407.97 2411.56 2510.43 2569.51 2577.09 2604.36 2608.11 2637.01 2708.25 4600.70 4614.34 4619.11 4619.79 4638.73 4646.27 4655.84 4661.14 4671.05 4673.09 4677.59 4702.11 4705.64 4713.07 4718.65 4727.10 4731.37 4733.03 4733.22 4747.93 4757.46 4757.97 4768.66 4797.08 4801.55 4822.89 4841.33 4842.64 4846.15 4847.14 4848.29 4858.94 4860.25 4875.22 4887.78 5144.32 5543.48
0.677793
0.709296
0.710241
0.611652
-1520.403979
-1520.372475
-1520.371531
-1520.470119
3.306658D-04
MUNgauss
RevisionA2.0
retrievium
01-Feb-2020
DUDE CCC[C@@H](c1nnnn1Cc2ccccc2)[NH+](Cc3cc4cc(cc(c4[nH]c3=O)C)C)C5CCCC5 C13500068
RHF
6-31G(d)
(6D,10F)
C1
485.302885
|X|Y|Z|
73.594292 100.218486 43.665936
68.545389
30
|36.858105|
|12.458374|36.858105|
|7.530440|12.428527|36.858105|
|4.843735|7.336570|12.351249|36.858105|
|4.587573|6.837188|8.955109|17.603359|0.500000|
|3.776419|4.864174|7.543905|12.636474|0.251651|36.858105|
|3.201025|3.923924|5.509943|7.600541|0.162815|14.729132|53.358707|
|2.771985|3.229152|4.313395|5.321092|0.127471|9.046201|19.419627|53.358707|
|2.844057|3.279042|4.394733|5.284568|0.134460|8.887948|12.198410|20.761908|53.358707|
|3.413526|4.105631|5.870305|7.541546|0.194946|14.254309|12.188694|12.440615|19.510753|53.358707|
|3.406924|3.956889|5.199092|5.912168|0.177822|7.399827|7.255518|7.497663|10.762926|17.718698|36.858105|
|2.964357|3.474047|4.165114|4.995710|0.165899|5.639247|5.953910|6.061721|7.849697|10.399731|12.579110|36.858105|
|3.043522|3.542308|3.941106|4.497068|0.157728|4.466301|4.809803|4.694022|5.624294|7.168465|7.580710|13.735305|36.858105|
|2.575651|2.950554|3.148279|3.585749|0.121816|3.540173|4.038374|3.969787|4.577344|5.408144|5.021482|7.907255|13.723627|36.858105|
|2.239159|2.554713|2.766359|3.216239|0.105039|3.320281|3.941992|3.974070|4.543894|5.084263|4.436077|6.848531|7.941091|13.773504|36.858105|
|2.206908|2.529224|2.841291|3.387383|0.107466|3.729736|4.506570|4.710614|5.505051|5.931256|5.018211|7.918219|6.883876|7.940092|13.715239|36.858105|
|2.478356|2.869917|3.378467|4.114978|0.129476|4.853817|5.654025|6.072882|7.674519|8.515744|7.542242|13.681078|7.941052|6.868478|7.927794|13.774108|36.858105|
|4.168982|6.119976|7.406122|12.580555|0.257473|7.608655|8.864157|6.159865|5.648683|6.920628|4.132128|3.831800|3.575222|3.078759|2.856646|2.985619|3.426134|53.358707|
|4.645255|7.235771|7.220926|9.347654|0.225917|5.701742|6.663379|5.012900|4.737665|5.750297|3.678508|3.470937|3.393411|2.963968|2.702767|2.743796|3.069694|25.548643|0.500000|
|3.262541|4.409892|4.941008|7.665524|0.213493|6.144328|7.575278|5.725624|5.311355|6.263874|3.876001|3.936242|3.697816|3.333926|3.193449|3.348947|3.712098|17.124553|0.263751|36.858105|
|3.218977|4.313890|4.410756|6.110790|0.205672|4.780033|5.600738|4.610479|4.545616|5.441936|3.714140|4.041852|4.119002|3.859404|3.593514|3.548556|3.741781|10.240110|0.209854|12.636071|36.858105|
|2.773053|3.515339|3.643088|4.808629|0.165082|4.197567|4.974846|4.342993|4.408421|5.175781|3.699693|4.374773|4.585232|4.623998|4.451300|4.269945|4.233385|7.024830|0.138771|7.599262|14.174785|36.858105|
|2.544550|3.103161|3.067215|3.714877|0.124752|3.269108|3.927980|3.539139|3.640982|4.194461|3.141515|3.750338|4.219306|4.628200|4.388872|3.877066|3.624089|5.274033|0.109559|4.964787|7.813348|13.220500|36.858105|
|2.196472|2.584415|2.592282|3.058862|0.099887|2.835007|3.472002|3.237668|3.369335|3.778855|2.890052|3.549194|4.016616|4.823451|4.930205|4.144727|3.597014|4.216876|0.085870|3.815754|5.118065|7.642726|13.562540|36.858105|
|2.014978|2.310526|2.268912|2.575963|0.082377|2.385625|2.949983|2.775643|2.887773|3.201815|2.473533|2.958902|3.389306|4.086873|4.096122|3.401489|2.966223|3.543497|0.073392|3.063373|3.927218|5.089705|7.893629|13.909895|36.858105|
|2.079733|2.370528|2.256584|2.503510|0.079596|2.259485|2.788171|2.593338|2.680623|2.990395|2.302141|2.664920|3.068648|3.525289|3.349958|2.846805|2.589003|3.483610|0.074073|2.938007|3.802579|4.547840|6.930381|8.009602|13.539031|36.858105|
|2.352961|2.729216|2.528665|2.799692|0.089585|2.441109|2.985620|2.722277|2.792750|3.159996|2.405815|2.725658|3.130702|3.421130|3.143190|2.737133|2.580434|3.971261|0.086788|3.335771|4.517909|5.106292|7.833833|6.789264|7.775623|13.858655|36.858105|
|2.658034|3.220371|3.010911|3.472795|0.114305|2.945197|3.548457|3.169271|3.236892|3.729927|2.797107|3.184813|3.624677|3.841691|3.498935|3.103113|2.983402|5.025560|0.110361|4.421051|6.775078|7.847058|13.702359|7.885854|6.815502|8.026216|13.557176|36.858105|
|3.083718|3.869317|3.456321|3.946960|0.128095|3.165237|3.793845|3.295681|3.317233|3.865643|2.831205|3.077374|3.413536|3.391628|3.047788|2.804601|2.814780|5.997896|0.140775|5.087989|7.973639|6.994527|7.996631|5.190464|4.556892|5.212312|7.845388|13.744473|53.358707|
|3.083759|3.755793|3.228133|3.508506|0.110226|2.829742|3.429081|2.997609|3.010675|3.474457|2.553808|2.720450|3.014560|2.985745|2.679944|2.469135|2.483752|5.300026|0.126919|4.223648|5.811977|5.120188|5.793495|4.253988|3.991695|4.785054|7.261710|9.202904|25.988718|0.500000|
|3.481401|4.678645|4.249383|5.150937|0.165786|3.877901|4.600148|3.841715|3.798265|4.497498|3.164082|3.338690|3.548122|3.354827|3.037324|2.906354|3.026197|8.622616|0.215023|7.521683|13.029832|7.853989|6.723194|4.495361|3.761132|3.962753|5.150509|7.825691|19.207191|0.266529|36.858105|
|3.937329|5.430981|4.612055|5.230614|0.154118|3.808902|4.589018|3.768742|3.666317|4.311144|2.975815|2.996699|3.119546|2.883425|2.614685|2.543327|2.698316|9.389957|0.277144|6.741422|8.094865|5.375781|4.699838|3.490666|3.048553|3.239688|4.080819|5.387612|11.566200|0.220031|15.607338|73.516695|
|2.324964|2.630146|2.362686|2.521458|0.078648|2.183369|2.692063|2.452190|2.500996|2.812834|2.132665|2.339408|2.654648|2.811795|2.567568|2.280996|2.193941|3.597406|0.080263|2.890634|3.698433|3.835549|4.986327|4.413143|4.967426|7.562635|12.609087|7.497440|8.937038|0.209327|4.488246|6.889964|36.858105|
|1.763342|1.979692|1.965877|2.200501|0.068961|2.094437|2.627933|2.523503|2.635077|2.861850|2.222966|2.652421|2.986981|3.662280|3.869038|3.219032|2.731584|2.994226|0.061327|2.536572|3.061572|3.799289|4.994278|7.554288|12.613560|7.540047|4.994180|4.425316|4.556613|0.084541|2.907561|4.372216|3.779882|36.858105|
|3.639907|4.780703|5.669576|7.176326|0.152043|6.071010|8.818128|6.097604|5.198642|5.796560|3.394300|3.088718|2.839267|2.503766|2.385925|2.530463|2.874504|16.885673|0.257279|7.656987|5.006237|3.838287|3.054353|2.555969|2.203414|2.170313|2.430863|2.943697|4.663832|0.087607|4.525272|9.113190|2.255559|1.910020|36.858105|
|4.047456|4.982591|5.971201|6.010367|0.126712|5.313116|7.725344|5.689877|4.904379|5.370207|3.196499|2.792922|2.576128|2.251353|2.125359|2.243414|2.561244|9.944798|0.183280|4.884436|3.737827|3.033088|2.536657|2.176593|1.921061|1.909229|2.123343|2.492240|3.911545|0.075788|3.588697|7.354549|2.014819|1.690968|12.450660|36.858105|
|3.192328|3.672384|4.047475|4.120121|0.094574|3.865783|5.859170|4.689581|4.022174|4.200227|2.576017|2.316787|2.155691|1.934356|1.855757|1.956558|2.184393|6.828990|0.132054|3.944286|3.123145|2.607111|2.231634|1.946286|1.740236|1.734748|1.915661|2.207007|3.425966|0.067322|3.047717|6.203801|1.838352|1.548433|8.037680|12.451598|36.858105|
|3.005425|3.526704|3.640945|3.838190|0.091913|3.437878|5.011045|4.056607|3.563343|3.776543|2.377393|2.211350|2.099119|1.916952|1.841907|1.917522|2.097925|6.897636|0.141664|4.224842|3.384014|2.768045|2.382393|2.051587|1.838163|1.850944|2.069435|2.394597|3.791724|0.075070|3.409983|7.155982|1.999896|1.620820|7.731404|7.921823|12.419509|36.858105|
|3.168353|3.973855|4.157967|4.815434|0.115286|4.119342|5.878672|4.557042|4.005025|4.354455|2.708976|2.563722|2.432311|2.218313|2.130160|2.218652|2.430145|10.197872|0.205362|6.306725|4.614398|3.556678|2.938391|2.457131|2.152861|2.155655|2.439461|2.921233|4.720133|0.090757|4.521813|9.564875|2.306781|1.863605|12.272120|7.800105|7.775342|12.305469|36.858105|
|17.553157|8.769003|6.832887|4.460282|0.111954|3.644933|4.357799|3.780685|3.809238|4.448175|3.160972|2.710166|2.708485|2.312898|2.052023|2.052588|2.312236|5.374771|0.119163|3.058044|2.914606|2.516611|2.292977|2.000064|1.836714|1.883966|2.110338|2.370666|3.710326|0.075634|3.094638|6.262499|2.086663|1.623646|3.677745|4.376890|3.469424|3.156923|3.195466|0.500000|
|17.551598|8.764460|6.817733|4.531648|0.123058|3.708710|4.221749|3.759803|3.965905|4.791109|3.674941|3.144809|3.259188|2.712670|2.326658|2.283448|2.579689|5.056883|0.110586|3.013816|3.010779|2.674490|2.476242|2.172158|1.999424|2.048523|2.284106|2.553598|3.914515|0.079151|3.170300|6.099801|2.238914|1.764296|3.222233|3.513566|2.814890|2.628391|2.782121|0.301573|0.500000|
|17.581161|8.807700|5.485403|4.015037|0.109178|3.186290|3.759382|3.292989|3.363486|3.958251|2.933148|2.647777|2.775489|2.414044|2.102151|2.044872|2.249365|4.993211|0.116271|2.987712|3.031021|2.629231|2.474027|2.139031|1.991965|2.090579|2.386213|2.650062|4.222889|0.088675|3.403027|6.922300|2.416767|1.741658|3.241816|3.524059|2.909445|2.830024|2.960207|0.302023|0.301887|0.500000|
|8.898604|17.554404|8.763979|6.545819|0.164234|4.424431|5.127905|4.156346|4.087139|4.938676|3.387003|3.061182|3.098377|2.669314|2.363141|2.347243|2.620547|9.040449|0.245287|4.644135|4.446023|3.493143|3.077140|2.535126|2.272505|2.353819|2.745412|3.253301|5.520157|0.111333|5.076977|11.617287|2.682579|1.939603|5.414310|5.644173|4.175488|4.173187|4.724762|0.210944|0.173344|0.215170|0.500000|
|8.851398|17.523754|8.832095|6.846333|0.208693|4.573398|4.941319|4.150506|4.303831|5.452673|4.061247|3.745565|4.019862|3.346429|2.815995|2.717284|3.039418|7.792366|0.190342|4.516144|4.823932|3.963182|3.567707|2.915594|2.602137|2.695725|3.156486|3.774174|6.251843|0.123033|5.430683|10.661061|3.020545|2.192124|4.233868|4.100938|3.168937|3.145446|3.641674|0.172860|0.210795|0.212955|0.304596|0.500000|
|7.049143|8.921002|17.564288|9.025096|0.220491|7.133491|6.929634|5.864268|6.395773|8.889123|6.369652|4.703992|4.424129|3.390216|2.922824|2.999436|3.640433|7.507440|0.146940|4.179805|3.900021|3.410495|2.933495|2.539172|2.235464|2.205833|2.431402|2.846253|4.295272|0.081927|3.702491|6.830759|2.262285|1.958152|4.414261|4.615694|3.374135|3.035423|3.392089|0.173716|0.209825|0.142834|0.173687|0.211383|0.500000|
|6.841953|8.795137|17.657444|8.765729|0.174526|6.882684|7.738535|6.028892|5.871356|7.259759|4.495004|3.574172|3.308420|2.717067|2.450724|2.553536|3.021306|8.886811|0.171828|4.381137|3.754360|3.142970|2.670607|2.298040|2.031318|2.018796|2.241194|2.623151|4.065945|0.078579|3.624540|7.126922|2.117241|1.784291|5.970042|7.430712|4.727253|3.960179|4.278337|0.203079|0.168101|0.140180|0.209503|0.173164|0.306992|0.500000|
|4.086281|4.713209|6.231389|6.299272|0.192500|6.741136|6.503311|6.289350|8.081446|12.478796|17.646614|8.866647|7.329217|4.780173|3.983235|4.183294|5.578642|5.747738|0.107984|3.780132|3.705324|3.584404|3.107892|2.809700|2.440874|2.321277|2.463151|2.855303|4.012220|0.074687|3.289421|5.592411|2.214451|2.173171|3.409921|3.294790|2.615739|2.415317|2.732509|0.102562|0.126954|0.095481|0.106678|0.135544|0.239591|0.142057|0.500000|
|3.049035|3.372582|4.288239|4.577693|0.131341|5.747796|6.331480|7.096876|10.595648|12.771481|17.638315|8.852063|5.984931|4.354622|4.003151|4.599565|6.657716|4.663193|0.085801|3.225978|3.078533|3.092303|2.700276|2.546657|2.223780|2.070517|2.137281|2.429284|3.324575|0.062069|2.683082|4.539940|1.916215|2.041848|2.963733|2.868463|2.369283|2.166482|2.410676|0.080246|0.092396|0.073605|0.081384|0.094476|0.144803|0.108819|0.303788|0.500000|
|3.494828|4.025214|4.341383|4.631563|0.163549|4.324498|4.597492|4.389907|5.172063|6.700781|7.028681|8.901249|17.692824|8.927037|5.652179|4.955893|5.639808|4.904763|0.097631|3.560815|3.988570|4.206518|3.957205|3.649839|3.180618|3.000111|3.139031|3.601934|4.764772|0.087439|3.622620|5.780119|2.731079|2.777875|2.843489|2.633768|2.184234|2.123248|2.439600|0.084185|0.106651|0.088244|0.094705|0.130892|0.139887|0.098748|0.225717|0.155669|0.500000|
|2.520802|2.843233|2.918580|3.219999|0.108342|3.076392|3.555085|3.456810|3.899279|4.553705|4.098545|5.636181|8.914754|17.727854|8.916642|5.643912|4.950507|3.851995|0.077547|3.039317|3.603070|4.270455|4.619877|4.921761|4.443685|3.908677|3.727807|4.013972|4.716331|0.085966|3.287510|5.024057|3.062733|3.979555|2.319054|2.102928|1.822396|1.822401|2.094648|0.062397|0.073821|0.066819|0.071789|0.090922|0.086639|0.070140|0.113814|0.100960|0.215844|0.500000|
|2.023380|2.281153|2.421221|2.770657|0.088814|2.825648|3.437649|3.460390|3.861405|4.215554|3.548386|4.939820|5.646044|8.922465|17.722432|8.902001|5.642850|3.452253|0.067443|2.852416|3.234224|4.028702|4.212776|5.119921|4.458898|3.513475|3.158289|3.389018|3.922266|0.071050|2.799640|4.289325|2.567358|4.497714|2.156738|1.927001|1.708415|1.710491|1.965527|0.051728|0.058092|0.053420|0.059371|0.069654|0.070237|0.060288|0.090653|0.091138|0.124277|0.214856|0.500000|
|1.981588|2.249185|2.511821|2.970115|0.091444|3.300063|4.159962|4.423539|5.021435|5.126266|4.092832|5.639681|4.958159|5.646639|8.899890|17.722685|8.939067|3.676580|0.068925|3.055383|3.176417|3.796139|3.485874|3.821727|3.195346|2.654807|2.519479|2.812379|3.457084|0.062605|2.623199|4.115919|2.114570|3.128345|2.354584|2.089606|1.854185|1.821701|2.093073|0.051750|0.056565|0.051300|0.058795|0.066289|0.072719|0.063902|0.096165|0.108109|0.107584|0.124077|0.214588|0.500000|
|2.360668|2.712364|3.255575|3.962777|0.117873|5.015958|6.199077|7.190481|9.405720|9.071984|6.982815|8.886773|5.643806|4.949775|5.644084|8.936107|17.716267|4.553196|0.081826|3.583957|3.428487|3.748290|3.171564|3.125980|2.614950|2.308364|2.311073|2.657491|3.473937|0.063132|2.782359|4.498885|1.994744|2.434757|2.907899|2.606150|2.238589|2.121240|2.435915|0.062255|0.067837|0.059254|0.069495|0.077786|0.096569|0.083210|0.140388|0.186236|0.123925|0.107485|0.124190|0.216061|0.500000|
|2.978820|3.875826|4.590911|7.247168|0.200496|7.095598|9.101796|6.897463|6.297823|7.274656|4.291652|4.414289|3.917486|3.515856|3.478791|3.821108|4.344732|12.287964|0.183665|17.652714|8.840111|7.169698|4.652100|3.785659|2.998972|2.786678|3.049979|3.922547|5.712339|0.098159|5.521491|8.740813|2.615238|2.537254|6.609459|4.487143|3.675200|3.749985|5.186933|0.078381|0.078378|0.075073|0.108842|0.109390|0.112970|0.115174|0.110579|0.098884|0.100898|0.086446|0.085095|0.097327|0.119442|0.500000|
|2.934945|3.814454|4.108430|5.636310|0.150680|4.833955|6.497696|5.063617|4.580436|5.125621|3.206509|3.242580|3.072702|2.849883|2.780536|2.909014|3.142925|12.430190|0.218876|17.691462|8.983319|6.152235|4.414342|3.486535|2.869019|2.781688|3.155028|4.068476|6.413507|0.112086|6.681243|11.397369|2.787993|2.401836|7.759687|4.800744|4.166556|4.780087|7.777966|0.077872|0.074633|0.076056|0.115850|0.106362|0.097117|0.106226|0.086986|0.076659|0.082549|0.073405|0.070654|0.075674|0.085769|0.303305|0.500000|
|2.566076|3.188151|3.450999|4.623921|0.153920|4.402929|5.317483|4.765264|4.863353|5.590335|3.943919|4.844122|4.780151|4.878516|5.069090|5.167102|5.041547|6.501262|0.121463|6.980771|9.065301|17.696089|8.807579|7.048679|4.684714|3.963469|4.152083|5.620382|6.823764|0.110312|5.583530|7.622258|3.217622|3.728370|3.700419|2.936228|2.538342|2.641118|3.344340|0.065608|0.069612|0.066837|0.086879|0.097112|0.091499|0.084124|0.101561|0.091895|0.115368|0.118865|0.125152|0.128575|0.124093|0.217427|0.158494|0.500000|
|2.093392|2.451428|2.526815|3.018808|0.097569|2.904386|3.592188|3.410079|3.568636|3.942413|3.009864|3.796417|4.155187|5.119615|5.812440|4.955117|4.063761|4.107112|0.081474|3.741825|4.710773|7.042046|8.902447|17.719855|8.958882|5.660770|4.908803|5.634566|5.736403|0.097997|3.921354|5.582691|3.533292|6.951761|2.520351|2.144833|1.921016|2.002119|2.388941|0.053429|0.057861|0.056035|0.066387|0.075559|0.069338|0.062710|0.079195|0.074144|0.100632|0.137083|0.172416|0.129903|0.097656|0.107965|0.094671|0.214336|0.500000|
|1.914558|2.139369|2.028080|2.208233|0.069127|2.010838|2.501876|2.345563|2.423739|2.677572|2.066218|2.360878|2.700651|3.086283|2.949946|2.524736|2.299930|3.060501|0.065114|2.526081|3.143310|3.618284|4.980493|5.692788|8.907925|17.701606|9.033015|5.688371|5.724654|0.112859|3.307899|5.001631|7.066743|7.066918|1.942919|1.734505|1.590527|1.693457|1.940444|0.048416|0.052561|0.053857|0.059043|0.066934|0.055340|0.050883|0.058035|0.052288|0.073984|0.095817|0.087027|0.066138|0.057489|0.066890|0.067147|0.090199|0.124546|0.500000|
|2.276149|2.581691|2.312722|2.471344|0.075723|2.135194|2.664125|2.411056|2.429795|2.714362|2.022024|2.186273|2.424084|2.524761|2.341481|2.126833|2.064829|3.623750|0.081548|2.918065|3.672348|3.679298|4.554411|3.947658|4.260531|5.887254|8.810064|6.638642|8.915405|0.223149|4.583998|7.236639|17.530989|3.339074|2.307692|2.052930|1.895580|2.097081|2.419747|0.057314|0.060053|0.065932|0.074769|0.080914|0.060674|0.058167|0.058130|0.050573|0.068965|0.074658|0.064730|0.055244|0.052793|0.072412|0.080115|0.085795|0.090014|0.153538|0.500000|
|2.568504|2.883836|2.521954|2.631387|0.082370|2.243549|2.736492|2.484116|2.546033|2.891091|2.210667|2.396955|2.751133|2.857387|2.543149|2.257041|2.202794|3.697268|0.083676|2.880392|3.654386|3.670549|4.551109|3.942919|4.254265|5.880514|8.804721|6.631411|8.906262|0.223761|4.563770|7.222482|17.526926|3.332939|2.299307|2.081327|1.881063|2.032479|2.328596|0.063144|0.068708|0.075273|0.081197|0.093715|0.067244|0.062294|0.064784|0.055049|0.080571|0.087126|0.069645|0.057536|0.055496|0.071958|0.076140|0.085589|0.089900|0.153357|0.300942|0.500000|
|2.088558|2.313608|2.101499|2.223354|0.068688|1.962999|2.439327|2.248921|2.299867|2.559755|1.951933|2.143633|2.428434|2.607929|2.408888|2.131693|2.029802|3.136637|0.069019|2.502998|3.097272|3.262225|4.162896|3.970423|4.737361|7.286195|8.882546|5.555064|6.541868|0.146836|3.586624|5.648076|17.614319|3.832855|2.001508|1.808588|1.664755|1.798405|2.042867|0.052482|0.056398|0.060345|0.065088|0.072804|0.056484|0.052812|0.056072|0.049277|0.069099|0.079663|0.068004|0.055378|0.051419|0.064068|0.067380|0.078641|0.090359|0.226405|0.302955|0.302948|0.500000|
|1.641788|1.832477|1.811670|2.015457|0.062249|1.919381|2.437526|2.338798|2.417415|2.601028|1.993471|2.326925|2.567668|3.038250|3.199910|2.770807|2.400130|2.782125|0.057176|2.350514|2.792365|3.364920|4.293631|5.894041|8.849128|6.715394|4.596254|3.978546|4.215606|0.079640|2.693497|4.108155|3.651768|17.556873|1.802178|1.599442|1.480922|1.560149|1.783069|0.042251|0.045382|0.045262|0.050346|0.055865|0.049811|0.046081|0.054230|0.051184|0.067075|0.090255|0.100858|0.075959|0.060533|0.064953|0.062947|0.091348|0.151652|0.192352|0.091884|0.087729|0.105520|0.500000|
|1.739184|1.928432|1.904163|2.096315|0.065680|1.994353|2.489783|2.402943|2.529241|2.751915|2.170730|2.583007|2.962516|3.674033|3.782401|3.078220|2.622914|2.810955|0.057807|2.327639|2.780317|3.354006|4.286141|5.883366|8.843445|6.715886|4.590858|3.971001|4.207424|0.079533|2.684926|4.098944|3.647551|17.552606|1.795923|1.610738|1.472307|1.531276|1.743582|0.044365|0.048712|0.047892|0.052092|0.059490|0.053175|0.047985|0.059426|0.055777|0.077474|0.115285|0.123410|0.082289|0.064666|0.064550|0.060892|0.091018|0.151340|0.192661|0.087788|0.091570|0.105459|0.302302|0.500000|
|1.723937|1.938145|1.958479|2.214042|0.069169|2.149077|2.711026|2.632052|2.758402|2.967396|2.303952|2.790447|3.087573|3.849882|4.332702|3.616956|2.963717|2.993060|0.060419|2.553138|3.019652|3.802328|4.717555|7.225842|8.843581|5.556149|4.140403|3.948505|4.194777|0.077070|2.774205|4.189052|3.207723|17.586825|1.916949|1.693043|1.549951|1.611194|1.853267|0.044315|0.048067|0.046888|0.052546|0.059131|0.054423|0.049539|0.061598|0.059057|0.077825|0.112361|0.146574|0.100062|0.073360|0.072439|0.066933|0.108573|0.220008|0.141214|0.080561|0.080430|0.088628|0.302062|0.301704|0.500000|
|3.147361|3.968581|4.867269|6.419127|0.139982|6.496352|11.043049|7.294885|5.820277|6.177996|3.472834|3.166634|2.826119|2.503766|2.438032|2.649352|3.036297|12.402445|0.183057|7.325741|4.665075|3.770044|2.963974|2.532464|2.167236|2.097405|2.305025|2.773245|4.234080|0.078743|3.973990|7.502033|2.111859|1.899558|17.721748|8.930711|6.968063|6.305513|8.731783|0.088408|0.079916|0.078037|0.118166|0.100463|0.112072|0.142375|0.093488|0.085068|0.076861|0.063590|0.061110|0.069256|0.087497|0.204098|0.208231|0.105513|0.070763|0.052201|0.059713|0.059179|0.052531|0.049787|0.049421|0.053562|0.500000|
|3.999347|4.745096|6.268693|6.102717|0.125981|6.037391|9.198925|6.730270|5.673528|6.097727|3.504330|2.946564|2.654586|2.286586|2.162365|2.312604|2.692195|8.555570|0.150948|4.406247|3.432215|2.878541|2.411910|2.101667|1.854440|1.825845|2.004733|2.335589|3.581271|0.069057|3.211175|6.325004|1.890812|1.647416|8.704410|17.631865|8.696338|5.639151|5.601992|0.122003|0.099773|0.094270|0.137688|0.108509|0.140291|0.237977|0.099699|0.088432|0.075196|0.058781|0.054081|0.059757|0.077223|0.119144|0.115953|0.079034|0.058149|0.046195|0.052955|0.054297|0.047494|0.043116|0.043777|0.046109|0.220194|0.500000|
|4.972399|6.151550|6.702499|5.883970|0.127437|4.759844|6.350638|4.898155|4.435153|4.995299|3.109720|2.722117|2.574511|2.244401|2.084099|2.160944|2.448060|9.288399|0.195096|4.512287|3.682425|2.967321|2.532834|2.159213|1.924048|1.938549|2.179923|2.546952|4.075665|0.080349|3.725626|7.955094|2.098768|1.685719|8.773431|17.547895|8.883983|7.003734|6.763518|0.153587|0.113630|0.119239|0.208599|0.132037|0.137986|0.235870|0.091884|0.077294|0.074671|0.058926|0.052592|0.055510|0.068016|0.111476|0.121154|0.078082|0.058370|0.049045|0.059413|0.061018|0.052140|0.044265|0.044857|0.046504|0.174609|0.299567|0.500000|
|2.797600|3.189252|3.612733|3.814019|0.088422|3.816460|6.135381|5.007960|4.161807|4.197841|2.536214|2.285594|2.095959|1.889613|1.837394|1.962253|2.194251|6.155378|0.114239|3.765947|2.950450|2.518420|2.147012|1.896066|1.690861|1.667997|1.820177|2.089877|3.179676|0.061954|2.795267|5.499120|1.731834|1.516739|7.046794|8.839663|17.545850|8.770861|6.558208|0.083503|0.070306|0.070826|0.097165|0.078241|0.086308|0.115480|0.070135|0.065470|0.058239|0.049135|0.047040|0.052132|0.063402|0.101529|0.111284|0.069464|0.052561|0.042525|0.049459|0.048843|0.043819|0.040346|0.039968|0.042467|0.201393|0.215586|0.174297|0.500000|
|3.151561|3.450584|3.700950|3.563717|0.083454|3.356611|4.971565|4.150897|3.638737|3.780380|2.371123|2.122783|1.990743|1.789825|1.711082|1.793424|1.993938|5.555721|0.110954|3.275709|2.713097|2.306618|2.015439|1.775230|1.605899|1.609581|1.772077|2.011773|3.107905|0.061887|2.700145|5.493608|1.720139|1.438610|5.688350|8.724043|17.596771|8.672378|5.619076|0.097940|0.077091|0.080445|0.108139|0.082100|0.087586|0.122002|0.067541|0.061391|0.056477|0.047147|0.043930|0.047263|0.056654|0.085392|0.094513|0.062287|0.048574|0.041305|0.049217|0.049147|0.043541|0.038301|0.038226|0.039907|0.140530|0.200386|0.216591|0.302715|0.500000|
|2.568116|2.943481|3.039017|3.233927|0.079408|3.000259|4.442604|3.714372|3.257480|3.382929|2.146668|2.020970|1.917904|1.774080|1.724047|1.798912|1.947734|5.607887|0.113551|3.699328|3.025933|2.543843|2.215350|1.934846|1.744198|1.751676|1.940056|2.218019|3.449617|0.068449|3.022981|6.147699|1.877673|1.551309|5.804057|5.690140|8.695436|17.604501|8.678117|0.074563|0.063529|0.067928|0.094084|0.074595|0.072486|0.090669|0.059961|0.054906|0.053469|0.046932|0.044822|0.047965|0.054992|0.093635|0.118686|0.068115|0.052691|0.044754|0.054956|0.052514|0.047268|0.041763|0.040620|0.042925|0.147159|0.125364|0.140235|0.218516|0.194379|0.500000|
|3.161556|3.635461|3.553363|3.575713|0.087249|3.113356|4.375462|3.609316|3.251302|3.487286|2.249019|2.096841|2.023002|1.851837|1.762618|1.811757|1.969409|6.214414|0.136034|3.788642|3.202320|2.624028|2.308380|1.984826|1.799016|1.835955|2.070026|2.371785|3.808965|0.077069|3.378053|7.325086|2.036635|1.583807|6.095730|6.673147|8.821518|17.572613|8.773880|0.092830|0.075425|0.084444|0.123352|0.089546|0.082333|0.106676|0.064416|0.057026|0.057511|0.049395|0.045632|0.047640|0.054768|0.092142|0.116092|0.068514|0.053262|0.046893|0.059654|0.057989|0.050829|0.042428|0.041767|0.043413|0.136036|0.136488|0.192509|0.174390|0.219751|0.303576|0.500000|
|3.351409|4.281980|4.172240|4.728911|0.118215|3.818612|5.152050|4.084215|3.710975|4.122786|2.647501|2.545141|2.475989|2.273307|2.156622|2.203685|2.384389|10.017421|0.238440|6.367123|5.099220|3.790079|3.184066|2.604017|2.293171|2.337640|2.706891|3.273250|5.534994|0.107881|5.474622|12.737682|2.589843|1.957044|8.678603|6.263258|5.860781|8.716303|17.585101|0.091795|0.080559|0.088913|0.147813|0.111368|0.094167|0.114631|0.075307|0.065009|0.069727|0.060343|0.055493|0.057370|0.065216|0.136316|0.214957|0.095212|0.068955|0.058236|0.076407|0.072953|0.062838|0.052052|0.050855|0.053464|0.175742|0.130756|0.173188|0.136119|0.130898|0.185190|0.228695|0.500000|
|2.723306|3.342879|3.533535|4.211656|0.104545|3.807769|5.582747|4.446062|3.877567|4.122574|2.569834|2.484397|2.346049|2.175567|2.127084|2.230834|2.413253|8.439761|0.162082|6.255720|4.551224|3.615429|2.971803|2.509644|2.188227|2.168608|2.427287|2.901383|4.565715|0.086758|4.272931|8.448498|2.269443|1.901928|8.718876|5.766259|6.078198|8.719271|17.593587|0.075669|0.067960|0.071245|0.106044|0.087776|0.083015|0.099423|0.070665|0.063914|0.064321|0.056911|0.054905|0.059180|0.067626|0.148790|0.241831|0.096112|0.068361|0.054165|0.066430|0.062584|0.056096|0.050836|0.048997|0.052813|0.224763|0.127919|0.137789|0.161894|0.128253|0.225325|0.179541|0.303519|0.500000|
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