Version2.0
2020-01-17T20:46:52Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
19-Nov-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)C3CCN(CC3)c4ccc(nn4)c5ccc(cc5)F C40919393
RHF
6-31G(d)
(6D,7F)
CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)C3CCN(CC3)c4ccc(nn4)c5ccc(cc5)F
C01[X(C28H30F1N5O2)]
192
C1
600
Fc1ccc(cc1)c1ccc(nn1)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
Fc1ccc(cc1)c1ccc(nn1)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)C3CCN(CC3)c4ccc(nn4)c5ccc(F)cc5
InChIKey=LIUQLZHZXOPLMV-UHFFFAOYSA-N
InChI=1S/C28H30FN5O2/c1-20(35)21-4-8-25(9-5-21)32-16-18-34(19-17-32)28(36)23-12-14-33(15-13-23)27-11-10-26(30-31-27)22-2-6-24(29)7-3-22/h2-11,23H,12-19H2,1H3
InChI=1/C28H30FN5O2/c1-20(35)21-4-8-25(9-5-21)32-16-18-34(19-17-32)28(36)23-12-14-33(15-13-23)27-11-10-26(30-31-27)22-2-6-24(29)7-3-22/h2-11,23H,12-19H2,1H3
CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)C3CCN(CC3)c4ccc(nn4)c5ccc(cc5)F
C01[X(C28H30F1N5O2)]
192
C01
600
Fc1ccc(cc1)c1ccc(nn1)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
Fc1ccc(cc1)[C@H]1NN[C@@H](C=C1)N1CC[C@H](CC1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)[C@@H]3CCN(CC3)[C@H]4NN[C@@H](C=C4)c5ccc(F)cc5
InChIKey=UYXFLFYQEKTWRH-RRPNLBNLSA-N
InChI=1S/C28H34FN5O2/c1-20(35)21-4-8-25(9-5-21)32-16-18-34(19-17-32)28(36)23-12-14-33(15-13-23)27-11-10-26(30-31-27)22-2-6-24(29)7-3-22/h2-11,23,26-27,30-31H,12-19H2,1H3/t26-,27+/m0/s1
InChI=1/C28H34FN5O2/c1-20(35)21-4-8-25(9-5-21)32-16-18-34(19-17-32)28(36)23-12-14-33(15-13-23)27-11-10-26(30-31-27)22-2-6-24(29)7-3-22/h2-11,23,26-27,30-31H,12-19H2,1H3/t26-,27+/m0/s1
3371.2779135602
-1599.1733395
1-A
46163.7536
129
471
600
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10.83603
-0.8880 -0.8231 -2.3549
2.6479
|XX|YY|ZZ|XY|XZ|YZ|
-254.0961 -231.7917 -204.9692 14.8409 -42.8012 8.1254
|XX|YY|ZZ|XY|XZ|YZ|
-23.8104 -1.5060 25.3164 14.8409 -42.8012 8.1254
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-46.4972 25.2341 -7.7025 117.3752 -417.4887 114.2546 16.0797 -3.1426 9.4972 3.6583
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-65519.1237 -3169.8187 -1093.8140 1803.4111 -3762.3682 512.7005 91.8688 -29.9174 1.0113 -11277.3340 -9615.5562 -639.7597 736.4161 -8.9867 9.8747
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487.23835
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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|
9.1657 12.7253 22.7690 28.9160 36.8004 40.2187 52.8286 61.5201 67.4480 74.3663 84.8654 91.4304 109.2630 115.8099 135.2076 158.9076 181.5428 184.9099 198.3599 223.2459 226.0929 258.4119 270.4275 279.4009 292.6087 315.6341 324.7660 356.4059 364.3024 392.7694 403.0445 406.7879 424.2982 433.6021 457.8043 462.2477 465.3170 470.3266 491.5709 498.4950 503.6630 512.2990 518.5802 531.7518 546.1825 574.2827 590.7711 597.2201 636.9495 651.6106 662.6324 663.7924 694.4936 696.9226 707.5013 720.4761 750.6382 757.8034 793.9456 800.1042 819.8499 840.1644 842.7448 871.9541 894.5724 897.0745 906.8193 917.8609 930.3958 934.6086 942.9354 945.6171 954.0305 967.7240 997.1055 1009.0126 1028.5755 1037.5111 1048.6936 1071.8639 1074.2662 1083.3512 1092.4574 1096.2876 1104.4919 1106.9625 1115.0198 1120.9752 1121.7942 1124.5420 1133.5097 1148.2372 1155.0330 1158.0935 1172.4812 1182.6699 1189.1034 1190.0274 1207.1103 1224.9910 1227.3897 1239.9435 1246.6542 1277.9601 1282.7783 1283.8746 1286.1439 1299.9872 1307.0727 1314.2527 1320.3399 1345.6011 1347.0892 1368.6409 1376.3217 1387.1690 1391.6381 1397.8130 1405.1654 1416.3565 1425.8187 1431.3420 1441.1221 1453.1415 1462.5753 1472.6447 1482.5080 1495.9246 1506.2179 1520.9017 1521.7318 1527.1302 1539.8609 1544.0495 1546.5136 1557.2531 1572.3282 1572.7097 1578.3433 1582.4373 1613.9863 1618.0018 1625.8966 1627.5994 1640.3905 1642.1163 1645.2636 1648.2341 1649.5126 1654.3463 1661.7206 1664.2020 1692.3709 1704.8977 1752.0325 1760.1098 1790.7236 1810.7919 1820.9448 1823.7584 1921.0037 1981.6146 3135.4212 3148.3334 3155.0832 3167.4004 3194.3611 3202.8522 3214.5763 3214.8146 3226.0666 3232.9712 3261.8354 3273.9804 3278.3934 3291.2756 3299.7352 3303.7608 3320.9481 3327.6638 3343.2987 3360.7239 3375.2563 3380.0516 3382.0668 3395.6629 3396.1519 3402.3327 3406.9118 3412.3942 3414.4753 3417.9516
6.3583 4.5327 4.0706 6.6322 6.3333 3.7956 6.7664 4.5527 5.9105 4.0376 5.6705 3.1804 6.7726 5.5367 5.8518 5.2970 1.0505 4.3873 4.4116 6.7824 4.2356 3.5191 2.2993 3.2856 3.2224 6.4512 2.9667 3.2177 3.1974 5.1257 5.3970 2.9026 3.5980 2.5805 3.3160 3.0100 3.0427 4.6297 3.9418 3.5394 4.6157 3.6105 2.7593 4.7630 3.4044 3.0916 3.5826 2.9545 5.2736 3.9842 3.2779 2.2723 6.8452 6.8077 6.3545 4.1730 2.7508 3.4606 3.8448 6.2164 3.4229 5.1720 4.6306 5.6551 3.3319 1.6176 6.1933 2.6610 1.2648 1.3770 1.5148 1.5731 1.5501 1.7164 4.0956 3.2375 2.2345 1.9492 2.4191 2.3020 1.3592 1.3893 1.8134 3.6318 1.4166 2.7975 2.3559 1.3674 1.4520 2.3196 2.7342 2.2672 2.3622 1.8465 2.3400 1.7443 2.1165 1.7605 2.5014 1.6411 2.1955 2.3540 2.2915 2.4285 4.5319 1.7527 1.4355 1.6662 1.5269 1.8997 1.8941 1.5169 1.1636 1.8245 2.8847 2.4307 2.2671 1.6884 2.7805 1.2995 2.8805 1.5242 1.3648 1.4246 1.3772 1.3761 2.4122 1.6589 1.3113 1.5282 2.0023 1.4263 1.3828 1.4799 1.3785 1.4930 1.6146 3.2582 2.6071 1.6910 2.5129 1.0527 1.0476 1.1031 1.1212 1.5992 1.4379 1.1204 1.1281 1.1127 1.1061 1.1111 2.5344 2.9986 7.2870 5.8536 7.1680 5.2601 5.8253 6.3085 11.2495 11.4623 1.0755 1.0736 1.0740 1.0751 1.0740 1.0741 1.0393 1.0626 1.0793 1.0758 1.1027 1.1013 1.0929 1.0890 1.0974 1.0911 1.0916 1.1022 1.0898 1.0927 1.0902 1.0901 1.0898 1.0908 1.0908 1.0955 1.0937 1.0944 1.0982 1.0951
0.0003 0.0004 0.0012 0.0033 0.0051 0.0036 0.0111 0.0102 0.0158 0.0132 0.0241 0.0157 0.0476 0.0438 0.0630 0.0788 0.0204 0.0884 0.1023 0.1992 0.1276 0.1385 0.0991 0.1511 0.1626 0.3787 0.1844 0.2408 0.2500 0.4659 0.5165 0.2830 0.3816 0.2859 0.4095 0.3789 0.3882 0.6034 0.5612 0.5182 0.6899 0.5583 0.4372 0.7935 0.5984 0.6007 0.7367 0.6209 1.2606 0.9967 0.8480 0.5899 1.9453 1.9481 1.8741 1.2763 0.9132 1.1709 1.4279 2.3447 1.3555 2.1510 1.9377 2.5333 1.5710 0.7670 3.0006 1.3208 0.6451 0.7087 0.7935 0.8288 0.8312 0.9471 2.3991 1.9420 1.3928 1.2362 1.5675 1.5582 0.9242 0.9607 1.2751 2.5717 1.0182 2.0197 1.7258 1.0124 1.0766 1.7283 2.0698 1.7612 1.8568 1.4591 1.8953 1.4375 1.7632 1.4689 2.1475 1.4509 1.9487 2.1324 2.0983 2.3369 4.3938 1.7022 1.3990 1.6590 1.5370 1.9333 1.9455 1.6183 1.2441 2.0136 3.2196 2.7558 2.5869 1.9437 3.2346 1.5359 3.4502 1.8398 1.6700 1.7724 1.7358 1.7583 3.1236 2.1872 1.7527 2.0827 2.7319 1.9598 1.9319 2.0788 1.9425 2.1332 2.3519 4.7482 3.8266 2.4948 3.8567 1.6237 1.6316 1.7216 1.7776 2.5407 2.2932 1.7934 1.8085 1.7942 1.7995 1.8130 4.2768 5.1353 13.1790 10.6844 13.5428 10.1620 11.3805 12.3627 24.4592 26.5191 6.2297 6.2696 6.2991 6.3546 6.4568 6.4920 6.3275 6.4705 6.6182 6.6248 6.9122 6.9549 6.9210 6.9506 7.0399 7.0168 7.0934 7.1909 7.1767 7.2712 7.3178 7.3378 7.3447 7.4101 7.4123 7.4718 7.4797 7.5083 7.5434 7.5375
0.3060 0.5388 1.7323 1.7998 1.0809 3.4915 1.7909 0.7248 4.1183 1.4778 0.8656 4.3615 2.2967 0.4341 0.7992 1.3723 0.0666 1.2613 1.6454 0.2770 1.3232 3.7854 1.4340 8.1397 24.1693 7.5467 4.7742 18.6546 8.2243 11.2866 3.4600 0.4621 0.8722 0.3257 3.2440 1.5125 0.1149 2.4704 0.7914 1.3934 5.0840 0.3003 0.1282 4.6699 1.4932 2.7343 2.3846 8.7793 52.5252 47.9817 6.7020 23.4129 0.9247 0.3815 3.7991 3.8285 2.9080 2.9879 1.2890 7.4228 1.4244 6.6470 0.6567 6.1939 13.1287 4.8649 17.1124 6.5206 5.6535 9.3680 5.2044 95.0249 36.1594 9.2323 5.8666 76.9918 5.9067 5.4177 38.6325 3.3435 0.3600 0.9344 8.4902 14.0302 0.4860 1.9617 25.3513 0.8922 18.8857 73.0075 21.6087 13.2621 26.4062 1.4232 1.8105 1.2844 0.5980 4.5698 7.8480 5.0389 13.2594 32.9716 2.9248 38.7290 39.3891 5.1847 38.7120 2.9622 67.3338 60.5601 68.2572 318.7538 172.6898 172.7485 60.6355 88.1959 42.6486 35.7213 157.1860 49.5376 9.1769 21.7854 1.8281 76.8267 7.7651 17.5647 13.3421 95.3900 6.6878 6.8250 33.9617 2.2409 18.3779 12.0379 36.1208 49.9773 272.0863 8.1158 42.5236 43.0033 351.5985 5.4039 8.8839 16.8245 40.2102 395.6354 147.0825 6.3520 28.0462 17.1796 6.9482 2.3490 51.9548 24.9552 9.7725 46.6079 11.9936 259.9754 115.7241 14.2891 366.8192 303.0796 45.8189 20.9779 63.1701 45.8052 18.4689 66.2553 4.5269 53.1465 21.5084 35.2520 46.0615 16.7356 37.6480 37.1651 21.6708 23.8028 19.9988 19.6641 33.9016 3.6523 16.3827 25.2266 4.6026 0.8912 11.3473 11.0879 13.3527 2.6943 9.1393 1.3624
2.2060 2.2107 9.6190 0.6058 3.8794 2.8362 1.6254 0.8105 1.3142 2.3954 0.5617 1.3292 0.2639 0.5176 0.9219 3.8471 0.0052 0.1051 0.6150 0.8066 1.7444 2.2505 0.0826 0.5176 0.3881 0.8950 0.8801 1.7295 2.9588 0.2558 0.9559 0.9824 4.3335 0.8889 3.1529 0.9979 0.7039 1.4003 0.4601 0.6298 1.4964 1.2275 1.8533 2.7924 1.3879 1.4022 1.2803 0.3660 4.5351 0.9825 3.7084 1.0052 10.5265 7.8660 1.7432 2.3535 3.4464 3.2660 2.1083 8.6905 2.4773 3.4260 37.7486 3.8627 3.5118 1.5966 49.6382 5.6087 4.4214 2.8117 1.4153 0.7508 1.8954 1.5408 3.1861 1.9224 1.6674 0.4374 2.2415 1.5331 3.2288 1.2400 2.5286 6.8044 1.5817 6.3539 1.4530 0.2885 0.4852 2.1960 11.7498 42.8862 5.5788 5.0513 17.1552 3.0086 18.0534 10.8404 2.6210 4.6048 3.2635 14.9116 18.2566 3.9482 0.9511 6.7442 2.6708 69.4464 37.9650 15.5619 14.5242 9.3949 20.9953 59.5801 37.3657 8.7070 9.0415 10.2817 46.7823 16.9218 284.2532 3.2668 8.6776 8.8303 3.9876 12.9212 2.8395 28.6248 3.4254 36.8806 100.1997 4.8642 0.5330 5.9570 4.2766 8.8989 16.7576 12.5984 10.9691 7.9905 10.6882 11.4264 23.5379 14.5592 14.5666 6.3680 4.3745 0.1203 5.8895 1.0093 33.5654 18.4938 1.0373 56.7943 0.5713 20.5121 14.6083 382.4861 55.8860 719.1063 14.0181 86.5369 41.8452 5.9886 115.0419 48.5744 18.3563 71.6187 102.6714 94.3936 44.9693 116.6504 41.0417 45.0887 80.9627 60.7784 35.3786 46.6219 75.3120 131.6819 112.3951 55.1958 47.6091 15.4466 101.1204 109.4585 25.1187 139.1031 64.3122 102.7901 112.9719 88.9987
0.7397 0.7498 0.7480 0.7499 0.7500 0.5839 0.7073 0.7075 0.7134 0.6048 0.7486 0.6907 0.2425 0.2912 0.2236 0.4081 0.7036 0.6109 0.5234 0.5736 0.3608 0.4230 0.7033 0.7067 0.6336 0.3877 0.5700 0.7053 0.4890 0.4731 0.5819 0.7145 0.7062 0.7496 0.1787 0.6347 0.6119 0.4184 0.2108 0.7469 0.6634 0.5366 0.7495 0.2008 0.3100 0.6740 0.6469 0.6725 0.4656 0.7499 0.4273 0.6941 0.7381 0.7464 0.6142 0.3254 0.3399 0.3452 0.7397 0.0962 0.5860 0.3576 0.0860 0.6079 0.4300 0.7343 0.1092 0.3291 0.5048 0.4545 0.7268 0.5480 0.6992 0.6870 0.6967 0.3528 0.7301 0.2006 0.1471 0.2433 0.7360 0.7498 0.3689 0.1007 0.5943 0.2919 0.1288 0.6476 0.7182 0.7060 0.6437 0.3431 0.5687 0.7500 0.2517 0.3407 0.2049 0.7212 0.6424 0.2804 0.0893 0.1285 0.5241 0.7500 0.7431 0.4314 0.4067 0.2135 0.1769 0.1898 0.1618 0.6180 0.5298 0.1621 0.2836 0.6845 0.1935 0.2450 0.3137 0.6983 0.2543 0.3994 0.3029 0.3880 0.6176 0.3689 0.6800 0.4324 0.6512 0.3016 0.2923 0.7145 0.4404 0.7314 0.5602 0.3271 0.5658 0.4178 0.3670 0.6420 0.7345 0.6963 0.7494 0.7430 0.7366 0.7429 0.7476 0.5045 0.7262 0.3707 0.6025 0.6100 0.7432 0.3791 0.7488 0.4345 0.5017 0.4254 0.4542 0.3844 0.3372 0.3149 0.2798 0.5141 0.2188 0.2376 0.4282 0.2523 0.0106 0.1898 0.6229 0.1392 0.6347 0.7497 0.3770 0.3338 0.7460 0.3895 0.2584 0.5273 0.2930 0.3191 0.7429 0.3028 0.4726 0.4376 0.4416 0.3154 0.1431 0.1876 0.1099 0.1460
0.8504 0.8570 0.8558 0.8571 0.8571 0.7373 0.8286 0.8287 0.8327 0.7538 0.8562 0.8171 0.3903 0.4510 0.3655 0.5797 0.8260 0.7585 0.6872 0.7290 0.5302 0.5945 0.8258 0.8281 0.7757 0.5588 0.7261 0.8272 0.6568 0.6423 0.7357 0.8335 0.8278 0.8569 0.3033 0.7765 0.7593 0.5899 0.3483 0.8551 0.7977 0.6984 0.8568 0.3345 0.4733 0.8052 0.7856 0.8042 0.6354 0.8571 0.5987 0.8194 0.8493 0.8548 0.7610 0.4910 0.5073 0.5132 0.8504 0.1755 0.7389 0.5268 0.1584 0.7562 0.6014 0.8468 0.1969 0.4952 0.6709 0.6249 0.8418 0.7080 0.8230 0.8145 0.8213 0.5216 0.8440 0.3342 0.2565 0.3914 0.8479 0.8570 0.5390 0.1829 0.7455 0.4518 0.2282 0.7861 0.8360 0.8277 0.7832 0.5109 0.7251 0.8571 0.4021 0.5082 0.3401 0.8380 0.7823 0.4380 0.1640 0.2278 0.6878 0.8571 0.8526 0.6028 0.5782 0.3519 0.3006 0.3191 0.2785 0.7639 0.6926 0.2789 0.4419 0.8127 0.3243 0.3935 0.4775 0.8223 0.4055 0.5708 0.4650 0.5591 0.7636 0.5390 0.8095 0.6038 0.7888 0.4635 0.4524 0.8335 0.6115 0.8449 0.7181 0.4929 0.7227 0.5894 0.5370 0.7819 0.8469 0.8209 0.8567 0.8525 0.8483 0.8525 0.8556 0.6707 0.8414 0.5409 0.7520 0.7577 0.8527 0.5498 0.8563 0.6058 0.6681 0.5969 0.6247 0.5553 0.5044 0.4790 0.4373 0.6791 0.3590 0.3840 0.5997 0.4030 0.0210 0.3190 0.7676 0.2444 0.7766 0.8569 0.5475 0.5006 0.8545 0.5607 0.4107 0.6905 0.4532 0.4838 0.8525 0.4649 0.6418 0.6088 0.6127 0.4795 0.2504 0.3159 0.1980 0.2548
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
6 6 8 6 6 6 6 6 6 7 6 6 7 6 6 6 8 6 6 6 7 6 6 6 6 6 6 7 7 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 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 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
4964.7528 83101.0516 85812.8188
0.99999 -0.00177 -0.00295 0.00179 0.99996 0.00821 0.00293 -0.00821 0.99996
1
0.01745 0.00104 0.00101
0.36351 0.02172 0.02103
13.19 18.31 32.76 41.60 52.95 57.87 76.01 88.51 97.04 107.00 122.10 131.55 157.21 166.62 194.53 228.63 261.20 266.04 285.40 321.20 325.30 371.80 389.08 402.00 421.00 454.13 467.27 512.79 524.15 565.11 579.89 585.28 610.47 623.86 658.68 665.07 669.49 676.70 707.26 717.22 724.66 737.08 746.12 765.07 785.83 826.26 849.99 859.27 916.43 937.52 953.38 955.05 999.22 1002.72 1017.94 1036.60 1080.00 1090.31 1142.31 1151.17 1179.58 1208.81 1212.52 1254.55 1287.09 1290.69 1304.71 1320.60 1338.63 1344.69 1356.67 1360.53 1372.64 1392.34 1434.61 1451.74 1479.89 1492.75 1508.84 1542.17 1545.63 1558.70 1571.80 1577.31 1589.12 1592.67 1604.26 1612.83 1614.01 1617.97 1630.87 1652.06 1661.83 1666.24 1686.94 1701.60 1710.85 1712.18 1736.76 1762.49 1765.94 1784.00 1793.66 1838.70 1845.63 1847.21 1850.47 1870.39 1880.59 1890.92 1899.67 1936.02 1938.16 1969.17 1980.22 1995.83 2002.26 2011.14 2021.72 2037.82 2051.44 2059.38 2073.45 2090.75 2104.32 2118.81 2133.00 2152.30 2167.11 2188.24 2189.43 2197.20 2215.52 2221.54 2225.09 2240.54 2262.23 2262.78 2270.88 2276.77 2322.17 2327.94 2339.30 2341.75 2360.16 2362.64 2367.17 2371.44 2373.28 2380.24 2390.85 2394.42 2434.94 2452.97 2520.78 2532.41 2576.45 2605.33 2619.93 2623.98 2763.90 2851.10 4511.17 4529.75 4539.46 4557.18 4595.97 4608.19 4625.06 4625.40 4641.59 4651.52 4693.05 4710.53 4716.88 4735.41 4747.58 4753.37 4778.10 4787.77 4810.26 4835.33 4856.24 4863.14 4866.04 4885.60 4886.31 4895.20 4901.79 4909.67 4912.67 4917.67
0.586628
0.615878
0.616822
0.521022
-1598.586712
-1598.557462
-1598.556517
-1598.652317
3.213148D-04
MUNgauss
RevisionA2.0
retrievium
17-Jan-2020
DUDE CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)C3CCN(CC3)c4ccc(nn4)c5ccc(cc5)F C40919393
RHF
6-31G(d)
(6D,10F)
C1
487.238354
|X|Y|Z|
207.600360 47.232195 28.894573
65.679147
31
|36.858105|
|12.574523|36.858105|
|8.081872|15.920607|73.516695|
|7.343559|12.744417|14.455055|36.858105|
|4.932449|7.656952|12.173170|13.639057|36.858105|
|3.806018|5.062910|8.150282|7.899433|13.868626|36.858105|
|3.633894|4.422249|6.771482|6.770348|7.891611|13.599562|36.858105|
|4.346925|5.004110|7.115819|7.882398|6.894632|7.957064|13.703160|36.858105|
|6.360266|7.515659|9.396226|13.752822|7.987322|6.911438|7.897654|13.730101|36.858105|
|2.873836|3.333288|5.314471|4.512291|5.168651|7.875137|13.521649|7.744639|5.120451|53.358707|
|2.634774|2.904838|4.594827|3.744487|3.929234|5.128021|7.775519|6.650074|4.489920|17.856183|36.858105|
|2.188251|2.392533|3.893062|2.939862|3.142774|3.967424|5.097367|4.368035|3.325142|10.630453|12.518698|36.858105|
|2.031786|2.234605|3.691289|2.708909|2.952594|3.720878|4.507372|3.773470|2.973231|9.147837|7.787544|13.091352|53.358707|
|2.136000|2.412765|4.033691|2.960122|3.379888|4.448580|5.111106|3.943364|3.136632|10.595832|6.672038|7.872424|17.864380|36.858105|
|2.546489|2.942380|4.831423|3.788970|4.425337|6.320606|7.843026|5.395794|4.061013|17.798918|7.928463|6.689336|10.624306|12.512028|36.858105|
|1.790017|1.936050|3.222511|2.281542|2.442895|2.944139|3.427837|3.028105|2.485987|6.201154|5.273218|7.846989|18.987167|7.568497|5.189195|36.858105|
|1.705166|1.818163|3.017515|2.118833|2.226187|2.624683|3.061176|2.805082|2.329317|5.319828|4.773669|7.053297|11.580114|5.303981|4.110345|15.834734|73.516695|
|1.649876|1.786664|3.012074|2.071416|2.233099|2.643966|2.946711|2.607521|2.207531|5.048405|3.917196|4.972162|10.399409|6.371498|4.497426|12.481621|14.309503|36.858105|
|1.511664|1.611254|2.715835|1.837332|1.941175|2.235235|2.481647|2.278614|1.966259|4.062379|3.221971|3.882763|6.952317|4.300575|3.447417|7.565001|12.222699|12.443220|36.858105|
|1.395014|1.487000|2.531443|1.673075|1.773178|2.011887|2.174306|1.999723|1.762325|3.453228|2.636413|3.039639|5.216676|3.551884|2.947488|4.918618|7.970564|7.556885|12.489746|36.858105|
|1.331729|1.426653|2.447227|1.598588|1.710021|1.938907|2.060766|1.876115|1.664489|3.264566|2.453528|2.862651|4.841544|3.396748|2.762869|4.435833|7.208858|6.550472|7.783119|13.053059|53.358707|
|1.413750|1.532824|2.638586|1.731182|1.882466|2.165098|2.279411|2.027609|1.787995|3.666536|2.687979|3.178423|5.558777|4.101450|3.176272|4.926016|7.476866|7.552634|6.590361|7.843472|17.777359|36.858105|
|1.537593|1.673383|2.856244|1.919476|2.094350|2.461480|2.649693|2.323744|2.005126|4.440017|3.322950|4.195704|7.866274|5.458984|3.850490|7.581983|10.573158|12.390901|7.631006|6.564331|10.548649|12.493709|36.858105|
|1.224391|1.306726|2.254894|1.447168|1.542911|1.724044|1.807995|1.660692|1.495394|2.799914|2.084370|2.368710|3.852261|2.764498|2.336815|3.348192|5.587351|4.444296|5.122562|7.848956|18.585633|7.862427|5.114347|36.858105|
|1.157097|1.235465|2.142627|1.360578|1.453712|1.615839|1.677751|1.540358|1.396738|2.578617|1.910281|2.169953|3.444416|2.493716|2.118415|2.921439|4.947624|3.653016|3.938242|5.105862|10.640090|6.347655|4.436014|13.483846|36.858105|
|1.076945|1.145369|1.993259|1.250615|1.330470|1.462886|1.509058|1.396537|1.278882|2.285200|1.687017|1.882250|2.929272|2.135413|1.860610|2.428893|4.152887|2.929414|3.161888|3.983861|7.105375|4.452759|3.382706|8.048963|14.066751|36.858105|
|1.056504|1.119193|1.946344|1.217772|1.288608|1.408955|1.455207|1.356425|1.246921|2.187310|1.615381|1.777738|2.760604|2.012827|1.784192|2.278177|3.897135|2.742518|3.037783|3.921561|6.372925|3.863366|3.006472|7.121106|8.025712|13.489371|36.858105|
|1.106086|1.170710|2.028572|1.278124|1.349479|1.479349|1.537738|1.435681|1.314737|2.318502|1.717347|1.885181|2.960885|2.149452|1.908287|2.466782|4.194567|3.033636|3.479543|4.776670|7.313957|4.159020|3.208536|8.342974|7.019391|8.078620|14.619283|53.358707|
|1.191608|1.265486|2.183761|1.393673|1.475984|1.634665|1.713014|1.589353|1.440750|2.618550|1.947459|2.164841|3.478768|2.506178|2.182698|2.968845|4.984985|3.830865|4.560094|7.098557|11.166862|5.524831|4.032305|14.597853|8.053410|7.023939|8.329151|19.693800|53.358707|
|0.981767|1.036097|1.807249|1.118711|1.179078|1.277339|1.312344|1.231372|1.141676|1.949542|1.436488|1.561418|2.385469|1.746036|1.575105|1.935386|3.333439|2.262535|2.471844|3.038714|4.669716|2.980123|2.437192|4.578219|5.068600|7.492217|12.796236|10.879484|7.158446|36.858105|
|0.967758|1.019373|1.780090|1.096491|1.152655|1.242221|1.273194|1.199395|1.117239|1.877388|1.377844|1.479909|2.255286|1.660933|1.519096|1.811150|3.106540|2.105395|2.294699|2.801432|4.115011|2.665805|2.215361|3.841997|3.937056|5.076640|7.629439|9.144776|6.278554|13.664515|36.858105|
|0.907384|0.952834|1.667510|1.018974|1.067808|1.143197|1.167713|1.105264|1.035876|1.708570|1.253011|1.336485|2.013480|1.484211|1.371250|1.601115|2.760621|1.826550|1.970777|2.332632|3.378977|2.239570|1.911457|3.013951|3.119734|3.870158|5.048125|6.174476|4.712796|7.884867|13.789800|36.858105|
|0.866628|0.909069|1.592348|0.970380|1.016276|1.086404|1.108613|1.050309|0.985821|1.620588|1.191089|1.273635|1.904347|1.399157|1.290972|1.512427|2.625393|1.706509|1.830282|2.128303|3.119779|2.086858|1.802080|2.751977|2.949318|3.693682|4.479070|5.211152|4.128525|6.890995|8.016668|13.811323|36.858105|
|0.874866|0.918901|1.608313|0.983414|1.031749|1.106774|1.131158|1.068911|1.000151|1.661535|1.224852|1.320405|1.974108|1.443998|1.320745|1.576831|2.748541|1.779780|1.908493|2.216350|3.323562|2.216334|1.907086|2.968545|3.320402|4.331622|5.027202|5.437189|4.323057|7.875917|6.869902|7.907829|13.845525|36.858105|
|0.929032|0.978614|1.709424|1.053071|1.108239|1.196515|1.226869|1.153932|1.073327|1.816475|1.341314|1.458799|2.201560|1.606123|1.452194|1.777189|3.090676|2.036105|2.199710|2.609127|4.019829|2.628966|2.209851|3.753781|4.368016|6.285403|7.578677|7.171013|5.445432|13.699337|7.963012|6.881196|8.025004|13.752197|36.858105|
|0.819864|0.857861|1.504999|0.911623|0.952263|1.012827|1.031087|0.980497|0.924603|1.498400|1.100466|1.169898|1.735748|1.276551|1.187080|1.368451|2.381488|1.525784|1.625725|1.857452|2.690089|1.823139|1.601247|2.308898|2.450617|2.949314|3.412585|4.132324|3.418155|4.653540|5.311250|8.161699|14.332095|8.170917|5.312217|97.533100|
|17.630976|8.976605|13.754190|5.473367|4.133288|3.254062|3.058437|3.502133|4.700230|3.398915|2.299645|1.954222|2.493303|1.927417|2.257271|1.631339|2.769173|1.517826|1.398315|1.300722|1.696961|1.320868|1.425337|1.153458|1.094193|1.022980|1.004778|1.428140|1.531178|0.937609|0.925934|0.871007|0.832920|0.839752|0.889052|1.777444|0.500000|
|17.553339|8.835454|11.026337|6.607530|4.545960|3.663449|3.616845|4.440726|6.415138|3.928585|2.707608|2.243124|2.784337|2.119366|2.499880|1.802692|3.079830|1.644018|1.508193|1.383344|1.799140|1.400757|1.532663|1.212872|1.148203|1.067243|1.044477|1.486184|1.602102|0.969904|0.953290|0.893799|0.855596|0.865789|0.919925|1.821031|0.299524|0.500000|
|17.551958|8.836574|11.033039|6.603836|4.536764|3.656074|3.614659|4.443331|6.419773|3.922932|2.671164|2.204259|2.805222|2.154829|2.585983|1.822698|3.086271|1.683732|1.551760|1.431123|1.844975|1.431342|1.553435|1.245422|1.170779|1.089943|1.073687|1.536537|1.657189|0.997470|0.985727|0.923621|0.879911|0.886432|0.941364|1.872260|0.299577|0.301736|0.500000|
|4.577514|7.174099|13.785420|8.939291|17.752326|8.955911|5.624634|4.966040|5.679328|5.705092|3.287177|2.756209|3.592918|3.041249|3.804548|2.225648|3.611338|2.071733|1.809511|1.675256|2.218797|1.798588|1.975275|1.483575|1.406855|1.293982|1.252787|1.777925|1.933452|1.151051|1.127000|1.047057|0.997698|1.011875|1.084020|2.107690|0.112666|0.114713|0.114311|0.500000|
|3.202227|4.132875|7.062393|5.634877|8.977649|17.734100|8.890752|5.655932|4.973953|9.881215|4.718741|3.940270|5.222888|4.863451|6.616020|3.028709|4.725040|2.764703|2.296817|2.083737|2.770713|2.314420|2.632375|1.808386|1.702776|1.536294|1.470758|2.093923|2.316878|1.329345|1.289074|1.183609|1.125088|1.148456|1.244686|2.355234|0.078637|0.085675|0.085344|0.216266|0.500000|
|3.828382|4.091237|5.949221|5.644331|4.967244|5.640947|8.878092|17.763194|8.972672|9.542763|7.451483|4.689608|5.336923|3.853735|5.022048|3.185319|5.351438|2.685865|2.379129|2.058038|2.598922|2.038094|2.349763|1.682953|1.553436|1.406327|1.368767|1.978774|2.196333|1.240867|1.207496|1.111760|1.056492|1.075943|1.162583|2.217671|0.087383|0.111219|0.111472|0.107815|0.123920|0.500000|
|7.214229|6.875288|8.560471|8.894813|5.653370|4.973456|5.651601|8.996048|17.731945|5.668460|3.926724|2.994882|3.643212|2.749487|3.421721|2.292842|3.882017|2.042531|1.852156|1.663937|2.131042|1.662560|1.851845|1.413853|1.321115|1.215046|1.189123|1.707186|1.863478|1.093080|1.071847|0.996791|0.949508|0.962026|1.029473|2.008452|0.142431|0.216804|0.217950|0.124337|0.107906|0.219571|0.500000|
|2.629613|2.835531|4.447989|3.601351|3.638502|4.518512|6.649177|6.491002|4.444049|12.246409|17.448325|8.890164|9.439390|5.790833|7.022346|5.154005|8.431647|3.913211|3.336908|2.710334|3.341722|2.629138|3.187713|2.088088|1.890333|1.675653|1.621450|2.368109|2.690267|1.443403|1.391856|1.265276|1.197964|1.226896|1.341967|2.490738|0.063639|0.074640|0.075763|0.084881|0.113482|0.224770|0.111597|0.500000|
|2.770382|3.015528|4.712951|3.878394|3.933048|4.914464|7.266852|7.016834|4.782419|12.504294|17.599427|8.943216|7.698792|4.990359|5.715001|4.269899|7.292661|3.278029|2.792076|2.326520|2.981624|2.375814|2.882592|1.889607|1.753012|1.561337|1.494348|2.147304|2.409165|1.339211|1.284760|1.175387|1.122649|1.155300|1.259186|2.343475|0.066745|0.081004|0.077123|0.090997|0.122174|0.228138|0.118019|0.300591|0.500000|
|2.053502|2.197611|3.570751|2.642307|2.746795|3.321410|4.172198|3.845995|3.016638|7.692154|8.872040|17.698754|12.540297|5.711498|5.004707|7.661330|14.982056|4.754190|3.969619|3.040250|3.849839|3.035671|3.957669|2.344158|2.144400|1.863895|1.765015|2.551120|2.926371|1.551995|1.468054|1.327213|1.267648|1.316528|1.454202|2.621055|0.051182|0.058894|0.057750|0.067536|0.090358|0.119057|0.077704|0.218095|0.212276|0.500000|
|2.140322|2.359193|3.879063|2.878973|3.131854|3.953342|4.822267|4.044174|3.172858|9.528924|8.891714|17.514114|12.406809|7.020438|5.822749|6.330360|10.432196|4.396374|3.449931|2.793513|3.706944|3.077480|4.054042|2.280186|2.131487|1.851532|1.730606|2.466980|2.809223|1.524719|1.438567|1.303097|1.248753|1.299875|1.434746|2.584725|0.053394|0.061225|0.059009|0.077286|0.112129|0.115912|0.078973|0.174280|0.219259|0.301371|0.500000|
|1.986650|2.232329|3.774472|2.677974|3.042086|3.844554|4.204064|3.382800|2.793005|7.697984|4.986857|5.675220|12.373872|17.682192|8.940728|7.108817|8.743854|7.457809|4.790321|4.087123|5.307620|4.888656|6.337542|3.125473|2.765261|2.344977|2.215352|3.250852|3.846424|1.901225|1.810594|1.603843|1.500780|1.545620|1.729291|3.063644|0.050265|0.054277|0.055965|0.077725|0.117456|0.091858|0.068914|0.129987|0.109522|0.127579|0.142860|0.500000|
|2.090191|2.381524|4.029144|2.901832|3.384525|4.466755|4.842317|3.688037|3.002435|9.523922|5.819270|7.028557|12.421830|17.506432|8.906030|6.168218|8.345110|5.334353|3.747456|3.198361|4.354279|3.951700|5.238914|2.648186|2.454556|2.105377|1.958132|2.800556|3.227279|1.705307|1.613035|1.446947|1.373209|1.423994|1.582238|2.823819|0.052680|0.057830|0.057749|0.086067|0.142688|0.098007|0.072845|0.133286|0.130792|0.143570|0.207501|0.302130|0.500000|
|2.601745|3.088896|5.181524|3.964007|4.930522|7.228916|7.350890|4.968641|3.993833|12.429436|5.708329|4.991571|7.708207|8.931990|17.633992|4.192719|6.068341|3.895037|3.055437|2.721913|3.540237|3.021685|3.521927|2.242200|2.053169|1.818154|1.744456|2.525573|2.861238|1.548846|1.499840|1.357913|1.277801|1.303738|1.428710|2.649072|0.064498|0.069825|0.072772|0.120743|0.235884|0.121774|0.092226|0.142984|0.127721|0.109701|0.130469|0.215474|0.218537|0.500000|
|2.539550|2.876177|4.680531|3.649662|4.056654|5.344994|6.721413|5.272966|4.013484|12.297788|7.066891|5.822404|9.472992|8.875555|17.445950|5.073027|7.217850|4.535610|3.606262|3.076416|3.793699|3.115035|3.678100|2.359919|2.105009|1.856881|1.804074|2.658518|3.050827|1.593750|1.547985|1.395658|1.306484|1.329592|1.460302|2.702455|0.062464|0.068759|0.073191|0.097017|0.145704|0.142469|0.096139|0.207729|0.143560|0.130930|0.133660|0.218070|0.174231|0.301717|0.500000|
|1.724801|1.880926|3.175419|2.190055|2.379856|2.833374|3.134513|2.740854|2.320311|5.343409|3.953575|4.675673|9.838498|7.087845|5.110147|8.832702|10.605469|17.562482|8.945809|6.926580|7.909355|6.881892|8.870189|4.194548|3.423762|2.808830|2.681989|4.083483|5.123928|2.231044|2.110062|1.831481|1.695658|1.749579|1.989168|3.417777|0.044020|0.047335|0.049100|0.061326|0.082688|0.077514|0.059225|0.111383|0.090421|0.119273|0.113815|0.268695|0.154347|0.124205|0.148628|0.500000|
|1.559979|1.651734|2.766020|1.885174|1.968757|2.255658|2.538338|2.370174|2.039864|4.118314|3.320486|3.861317|6.721570|4.110609|3.474041|6.851373|11.476078|8.819349|17.546315|8.896732|7.673829|4.921525|5.525979|4.200317|3.308590|2.773328|2.740962|4.310220|5.458650|2.286836|2.165156|1.878525|1.737817|1.792051|2.037330|3.499387|0.039970|0.043209|0.044820|0.050645|0.063428|0.069638|0.053714|0.099109|0.079614|0.111466|0.092539|0.124623|0.097070|0.084542|0.104820|0.216142|0.500000|
|1.449496|1.536510|2.588970|1.743969|1.831993|2.096706|2.329811|2.159538|1.870701|3.792739|3.072866|3.784496|6.387590|3.828733|3.096372|7.032601|13.471990|8.868466|17.614170|8.868612|9.516723|5.778112|6.878497|4.849539|3.913483|3.141627|2.967553|4.515010|5.747588|2.427574|2.223003|1.921577|1.806971|1.903983|2.197147|3.616990|0.037309|0.040422|0.041189|0.047491|0.059652|0.062995|0.049229|0.087435|0.075558|0.111570|0.095109|0.112947|0.095990|0.076371|0.088168|0.174987|0.303251|0.500000|
|1.431879|1.530999|2.611145|1.722066|1.830280|2.073523|2.226040|2.041789|1.805671|3.504957|2.619639|2.932538|5.061478|3.604548|3.061720|4.498423|7.025541|6.757225|8.795873|17.468612|12.286466|6.974520|5.709355|6.738893|4.546919|3.717921|3.789438|6.430874|9.324802|2.990816|2.840523|2.362770|2.122395|2.172894|2.530183|4.178385|0.037098|0.039196|0.040946|0.048122|0.059727|0.057996|0.047243|0.075406|0.063807|0.079937|0.074476|0.118886|0.088825|0.079538|0.090451|0.202939|0.215228|0.173320|0.500000|
|1.318037|1.393341|2.371509|1.554830|1.631835|1.829328|1.975761|1.845427|1.640936|3.087354|2.379051|2.702037|4.445403|3.001254|2.574076|4.092101|7.022984|5.514853|8.875904|17.658230|12.517848|5.692868|4.923651|7.411335|4.911308|4.019021|4.130661|7.109557|10.483774|3.211112|2.965088|2.457587|2.234113|2.322914|2.739957|4.370195|0.034243|0.036362|0.037633|0.042900|0.052203|0.053039|0.043408|0.068491|0.059192|0.076442|0.069201|0.093057|0.075898|0.066296|0.074988|0.141490|0.213559|0.216205|0.303944|0.500000|
|1.454312|1.585325|2.738367|1.790975|1.960675|2.255864|2.348898|2.075270|1.836508|3.747800|2.676481|3.068222|5.402229|4.235143|3.343469|4.513735|6.671234|6.779713|5.740032|7.007618|12.318416|17.427006|8.840304|6.749198|5.415879|4.112157|3.731780|5.574486|7.280294|2.930165|2.690800|2.260083|2.078032|2.171708|2.547787|4.095183|0.037764|0.039765|0.040981|0.052233|0.067412|0.057440|0.047237|0.073107|0.065267|0.079913|0.081916|0.147840|0.111649|0.090252|0.091968|0.202414|0.128433|0.132737|0.206191|0.143433|0.500000|
|1.346812|1.461031|2.529985|1.638679|1.786277|2.039232|2.117918|1.885812|1.678874|3.362591|2.448031|2.876553|4.823662|3.607232|2.849591|4.103812|6.466021|5.516352|4.932116|5.671047|12.414952|17.625085|8.910122|7.366418|7.302376|4.940778|3.999805|5.512585|6.871175|3.086607|2.701145|2.276805|2.150087|2.317426|2.771354|4.215980|0.035104|0.037109|0.037684|0.047799|0.060913|0.052356|0.043406|0.065734|0.061092|0.076361|0.079433|0.115286|0.100725|0.076581|0.076374|0.140873|0.108264|0.129433|0.142643|0.127567|0.302981|0.500000|
|1.473283|1.592378|2.714872|1.816765|1.964710|2.288411|2.473449|2.199693|1.905600|4.108943|3.164953|4.088356|7.112436|4.619612|3.391796|7.058545|11.307719|8.862004|6.895023|5.757987|9.486182|8.885586|17.554937|4.842162|4.424060|3.367172|2.936763|4.179914|5.142790|2.393081|2.147506|1.864051|1.778511|1.902318|2.207421|3.561171|0.038000|0.041059|0.041232|0.051487|0.067413|0.062271|0.049225|0.083829|0.078004|0.111310|0.112369|0.137098|0.127384|0.085829|0.089580|0.174270|0.140625|0.203918|0.132197|0.129266|0.173757|0.216879|0.500000|
|1.607634|1.769753|3.033689|2.042845|2.267723|2.703246|2.867642|2.453658|2.112014|4.861853|3.504810|4.419798|8.290006|6.421980|4.279068|6.825663|9.297449|8.733537|5.512856|4.908628|7.659875|8.906217|17.534128|4.202362|3.849464|3.045989|2.706830|3.860381|4.669812|2.243844|2.056537|1.794677|1.699070|1.792643|2.054578|3.421632|0.041355|0.044449|0.044842|0.059613|0.082074|0.067849|0.053593|0.090597|0.084209|0.110415|0.123328|0.208144|0.185597|0.110821|0.108453|0.212693|0.123078|0.140097|0.127887|0.108137|0.216310|0.215527|0.302109|0.500000|
|1.171670|1.254464|2.176845|1.384696|1.485284|1.657629|1.719014|1.569710|1.419843|2.656766|1.968822|2.265369|3.582143|2.589422|2.168925|3.035349|5.155201|3.729017|3.849377|4.629263|9.654150|6.643795|4.816484|8.782475|17.759909|8.978951|5.660994|6.849026|7.781563|4.091315|3.279750|2.710971|2.621845|2.965172|3.762711|5.010087|0.030755|0.032379|0.032804|0.039944|0.048755|0.043892|0.037205|0.053518|0.050323|0.062043|0.062640|0.078985|0.072041|0.058352|0.059038|0.094984|0.088722|0.108761|0.113069|0.119840|0.148455|0.242331|0.139124|0.117664|0.500000|
|1.032910|1.098119|1.916579|1.194310|1.270867|1.391582|1.427988|1.322856|1.216954|2.150611|1.584066|1.762371|2.706207|1.979735|1.735046|2.214997|3.810007|2.603225|2.748474|3.303340|5.706279|3.805348|3.021817|5.674541|9.004523|17.751964|8.781071|7.793487|6.850657|6.844339|4.656165|3.765076|3.788352|4.674496|6.834199|6.849512|0.027322|0.028462|0.028954|0.034461|0.040648|0.036914|0.032142|0.043479|0.041007|0.048452|0.048592|0.059748|0.054833|0.047316|0.047779|0.069284|0.067639|0.076702|0.086153|0.091959|0.098086|0.120344|0.084763|0.077420|0.214698|0.500000|
|1.006752|1.061315|1.851515|1.143488|1.202334|1.297240|1.331023|1.253239|1.165984|1.963358|1.437639|1.538438|2.360655|1.744851|1.600290|1.895299|3.227129|2.225156|2.437174|3.026327|4.345562|2.798456|2.309578|4.037801|3.901852|4.739637|7.099571|10.207070|6.972186|8.932036|17.762500|8.946401|5.684539|4.953935|5.664361|9.613854|0.026726|0.027488|0.028556|0.032613|0.037366|0.035048|0.031050|0.040516|0.037069|0.042291|0.041300|0.053222|0.046718|0.043908|0.045593|0.062686|0.064315|0.064568|0.087316|0.089074|0.079906|0.077232|0.061344|0.059382|0.089547|0.115737|0.500000|
|0.894303|0.937580|1.642215|0.999678|1.045428|1.114939|1.136992|1.079356|1.015116|1.655184|1.211258|1.282727|1.927121|1.424851|1.327724|1.522660|2.621316|1.727684|1.858007|2.179948|3.098765|2.072259|1.787790|2.698865|2.730218|3.251932|4.102596|5.325792|4.229973|5.608952|8.869750|17.741843|8.958914|5.648403|4.958429|16.705249|0.023882|0.024428|0.025323|0.028508|0.031998|0.030139|0.027177|0.034069|0.031589|0.035350|0.034671|0.042728|0.038490|0.036609|0.037671|0.048475|0.049695|0.050055|0.062051|0.063660|0.058654|0.057995|0.048193|0.046852|0.066717|0.087317|0.213624|0.500000|
|0.841503|0.882701|1.546189|0.942628|0.987826|1.057301|1.079442|1.021749|0.958002|1.582008|1.167618|1.258244|1.867786|1.363883|1.249855|1.486794|2.604123|1.659936|1.769187|2.019985|3.025541|2.040501|1.781927|2.643101|2.976749|3.758645|4.084980|4.536907|3.759177|5.606005|4.952695|5.645795|8.964910|17.743311|8.853315|16.706014|0.022466|0.023166|0.023646|0.026940|0.030458|0.028566|0.025627|0.032414|0.030719|0.034902|0.034539|0.040300|0.037522|0.034277|0.034840|0.045149|0.046202|0.049375|0.054710|0.058569|0.055239|0.059556|0.049744|0.046776|0.075902|0.115808|0.107580|0.124645|0.500000|
|0.932064|0.982409|1.714992|1.058893|1.115434|1.207090|1.239355|1.163857|1.080254|1.841487|1.364136|1.494311|2.249899|1.633231|1.466497|1.823871|3.189482|2.080941|2.241054|2.629279|4.136745|2.713562|2.291346|3.842153|4.724819|6.900010|6.964868|6.574098|5.289777|8.882321|5.646470|4.957564|5.702284|8.992009|17.727724|9.641448|0.024756|0.025696|0.026183|0.030284|0.034923|0.032594|0.028760|0.037755|0.035634|0.041466|0.041014|0.048635|0.044934|0.039974|0.040745|0.055817|0.057107|0.062989|0.069555|0.076305|0.071642|0.080792|0.064494|0.059092|0.116114|0.234014|0.124180|0.107642|0.215232|0.500000|
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