Version2.0
2020-07-28T15:11:50Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
22-Jun-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE COc1ccc(cc1)CCNc2nc(c3c(n(nc3n2)Cc4ccccc4)N)c5ccccc5OC C37358646
RHF
6-31G(d)
(6D,7F)
COc1ccc(cc1)CCNc2nc(c3c(n(nc3n2)Cc4ccccc4)N)c5ccccc5OC
C01[X(C28H28N6O2)]
186
C1
596
COc1ccc(cc1)CCNc1nc2nn(c(c2c(n1)c1ccccc1OC)N)Cc1ccccc1
COc1ccc(cc1)CCNc1nc2nn(c(c2c(n1)c1ccccc1OC)N)Cc1ccccc1
COc1ccc(CCNc2nc3nn(Cc4ccccc4)c(N)c3c(n2)c5ccccc5OC)cc1
InChIKey=IKGJOGNRGPGKBZ-UHFFFAOYSA-N
InChI=1S/C28H28N6O2/c1-35-21-14-12-19(13-15-21)16-17-30-28-31-25(22-10-6-7-11-23(22)36-2)24-26(29)34(33-27(24)32-28)18-20-8-4-3-5-9-20/h3-15H,16-18,29H2,1-2H3,(H,30,32,33)
InChI=1/C28H28N6O2/c1-35-21-14-12-19(13-15-21)16-17-30-28-31-25(22-10-6-7-11-23(22)36-2)24-26(29)34(33-27(24)32-28)18-20-8-4-3-5-9-20/h3-15H,16-18,29H2,1-2H3,(H,30,32,33)/f/h30H
COc1ccc(cc1)CCNc2nc(c3c(n(nc3n2)Cc4ccccc4)N)c5ccccc5OC
C01[X(C28H28N6O2)]
186
C01
596
COc1ccc(cc1)CCNc1nc2nn(c(c2c(n1)c1ccccc1OC)N)Cc1ccccc1
CO[C]1[CH][CH][C]([CH][CH]1)CCN[C]1[N][C]2[N][N]([C]([C]2[C]([N]1)[C]1[CH][CH][CH][CH][C]1OC)N)C[C]1[CH][CH][CH][CH][CH]1
CO[C]1[CH][CH][C]([CH][CH]1)CCN[C]2[N][C]3[N]N(C[C]4[CH][CH][CH][CH][CH]4)[C](N)[C]3[C]([N]2)[C]5[CH][CH][CH][CH][C]5OC
InChIKey=IKGJOGNRGPGKBZ-UHFFFAOYSA-N
InChI=1S/C28H28N6O2/c1-35-21-14-12-19(13-15-21)16-17-30-28-31-25(22-10-6-7-11-23(22)36-2)24-26(29)34(33-27(24)32-28)18-20-8-4-3-5-9-20/h3-15H,16-18,29H2,1-2H3,(H,30,32,33)
InChI=1/C28H28N6O2/c1-35-21-14-12-19(13-15-21)16-17-30-28-31-25(22-10-6-7-11-23(22)36-2)24-26(29)34(33-27(24)32-28)18-20-8-4-3-5-9-20/h3-15H,16-18,29H2,1-2H3,(H,30,32,33)/f/h30H
3506.4879307490
-1553.0145459
1-A
28634.2860
127
469
596
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10.44718
-5.8733 -2.9689 -0.4760
6.5982
|XX|YY|ZZ|XY|XZ|YZ|
-154.6604 -198.7650 -196.6087 -2.5234 -7.3412 7.7605
|XX|YY|ZZ|XY|XZ|YZ|
28.6843 -15.4203 -13.2640 -2.5234 -7.3412 7.7605
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
14.1214 -49.2737 -19.8774 -96.9486 -48.5316 -173.8272 -16.6727 -10.6884 13.1726 -11.7943
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-24805.2142 -8650.2207 -1700.6584 -120.5619 -1326.3796 286.3871 190.7093 38.7817 58.6304 -5640.6173 -4727.4748 -1518.2109 105.3040 -65.1138 113.5811
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480.22737
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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|
11.6737 12.2716 19.6873 25.5905 25.8415 31.7852 36.0834 50.0612 52.3182 68.5805 74.6850 88.2574 98.5469 113.4451 143.4941 151.7966 160.0371 175.3449 218.8007 224.6579 238.9698 249.0250 258.6537 263.0705 278.1857 288.5672 295.0630 299.9800 317.8689 328.6608 335.1664 358.1637 372.1754 380.2863 423.4087 456.6121 466.3293 466.8801 476.3136 488.2477 506.9761 510.2443 531.2348 553.1439 571.6615 589.2940 602.6462 625.6621 627.9870 644.1649 657.7703 678.2244 702.1801 709.3287 715.3122 735.3663 771.9735 779.2148 781.9801 797.0424 807.2316 821.3839 835.1884 839.7919 846.2843 851.0371 857.3544 859.3573 883.3763 885.2605 911.4802 915.3175 927.2470 947.4185 966.8365 972.4168 988.1002 1012.0298 1026.2717 1064.5054 1071.9239 1078.6268 1089.1822 1093.0990 1109.9440 1110.0156 1113.1327 1126.0528 1130.5821 1134.9974 1136.6273 1146.1964 1168.8882 1182.3265 1185.4260 1188.1964 1201.0340 1201.9023 1215.0335 1217.6698 1234.2814 1242.6284 1275.3715 1286.2340 1293.9700 1294.5561 1299.6075 1303.4462 1304.1226 1315.9790 1318.2628 1323.0329 1330.9769 1339.9898 1342.6485 1351.7289 1374.1482 1397.6954 1414.3763 1426.3640 1434.2449 1439.6005 1443.8229 1458.3527 1472.0035 1480.7766 1516.3175 1530.4207 1541.7844 1561.0817 1584.8500 1602.5179 1615.1516 1621.6457 1631.3713 1632.7025 1638.5385 1644.0552 1650.8912 1651.0402 1656.6472 1661.3889 1669.6996 1670.9438 1675.0337 1696.7549 1703.6205 1732.7331 1746.3805 1771.6893 1778.8982 1782.4815 1785.5417 1808.3171 1811.3967 1817.5897 1825.9194 1847.0761 3195.5797 3196.7556 3205.2397 3212.4505 3239.3073 3247.8834 3266.2657 3277.0269 3300.7763 3316.4955 3323.8413 3338.7234 3345.4849 3351.5442 3354.7138 3359.9548 3364.8585 3371.4721 3382.9335 3383.0343 3391.1959 3391.5747 3399.0617 3401.2182 3408.8282 3786.9250 3879.0657 3894.6705
3.7785 4.8388 5.5751 4.9047 4.3362 4.8232 3.8967 4.0151 4.4663 3.8115 4.7044 3.7369 4.2382 4.2177 6.1038 3.8700 4.1090 4.1048 4.1361 3.7462 3.5981 3.0509 2.7150 2.1471 1.5829 4.1940 1.9212 5.7674 4.2270 2.6705 2.3692 2.6668 1.9042 2.6287 4.7332 2.9363 4.1535 4.6266 4.8553 1.3366 3.4848 4.3021 3.5812 4.3027 3.1686 4.9201 3.9266 3.1950 4.4597 5.5314 5.3237 6.1585 6.6791 2.3582 6.1351 3.8910 5.0451 3.4661 3.8368 3.4468 3.6693 2.1494 2.7779 2.8004 2.5198 1.8119 2.9462 1.8957 4.8766 3.5581 4.2126 9.7808 1.3091 1.7168 1.2448 1.4835 5.1417 5.0757 1.5787 1.3968 1.8713 1.3893 5.9022 1.3449 1.5510 2.1863 1.3249 3.2200 2.2861 1.3440 1.8693 2.7877 4.8286 1.8462 3.9769 4.0881 2.2019 2.4922 3.1689 3.0925 2.3064 1.9229 2.2352 2.4406 1.2663 1.2682 2.1283 1.1728 1.2530 2.0497 1.6891 2.1085 1.5205 1.6929 1.5869 1.5250 2.9564 2.0492 2.1983 1.2979 3.0723 2.1937 1.5489 1.6661 1.3237 1.3854 2.2217 2.0093 3.2076 1.8303 2.6755 3.8430 2.0121 2.0139 1.1987 1.1576 1.5274 1.0984 1.0480 1.0484 1.0849 1.0561 1.1023 2.1377 2.2956 2.4572 2.6302 4.4907 7.6266 7.3474 6.1145 6.3822 5.2460 6.0553 5.2579 6.9434 5.5500 1.2704 1.0706 1.0685 1.0345 1.0344 1.0986 1.0668 1.1073 1.1077 1.0942 1.1007 1.1016 1.1019 1.0888 1.0908 1.0903 1.0887 1.0882 1.0926 1.0932 1.0954 1.0983 1.0948 1.0958 1.0928 1.0939 1.0514 1.0777 1.0969
0.0003 0.0004 0.0013 0.0019 0.0017 0.0029 0.0030 0.0059 0.0072 0.0106 0.0155 0.0171 0.0243 0.0320 0.0740 0.0525 0.0620 0.0744 0.1167 0.1114 0.1211 0.1115 0.1070 0.0875 0.0722 0.2058 0.0985 0.3058 0.2516 0.1700 0.1568 0.2016 0.1554 0.2240 0.4999 0.3607 0.5322 0.5942 0.6490 0.1877 0.5277 0.6599 0.5955 0.7757 0.6101 1.0067 0.8402 0.7369 1.0362 1.3523 1.3571 1.6691 1.9403 0.6991 1.8495 1.2397 1.7714 1.2399 1.3823 1.2901 1.4088 0.8544 1.1417 1.1636 1.0633 0.7732 1.2759 0.8248 2.2421 1.6429 2.0620 4.8280 0.6632 0.9079 0.6856 0.8265 2.9577 3.0629 0.9796 0.9326 1.2668 0.9523 4.1254 0.9468 1.1258 1.5872 0.9672 2.4056 1.7217 1.0201 1.4229 2.1578 3.8871 1.5205 3.2926 3.4006 1.8714 2.1211 2.7564 2.7016 2.0702 1.7494 2.1421 2.3789 1.2492 1.2522 2.1179 1.1740 1.2556 2.0914 1.7294 2.1745 1.5870 1.7910 1.6855 1.6418 3.2891 2.3586 2.5910 1.5558 3.7236 2.6786 1.9024 2.0877 1.6899 1.7899 3.0096 2.7728 4.4924 2.6280 3.9594 5.8147 3.0926 3.1203 1.8796 1.8181 2.4161 1.7492 1.6829 1.6838 1.7542 1.7176 1.8106 3.5166 3.7948 4.1680 4.4976 7.9437 13.7043 13.5880 11.4003 11.9474 9.8542 11.6663 10.1647 13.5149 10.9019 2.5537 6.4413 6.4332 6.2620 6.2896 6.7922 6.6306 6.9601 7.0088 7.0242 7.1334 7.1705 7.2366 7.1799 7.2191 7.2297 7.2417 7.2593 7.3175 7.3713 7.3862 7.4415 7.4199 7.4595 7.4486 7.4893 8.8837 9.5541 9.8032
1.0563 0.3693 0.6496 0.3246 0.8529 0.4737 0.5578 0.3075 1.6898 1.6347 1.1528 2.3602 8.0474 7.0432 0.7488 0.4427 5.4342 2.4560 2.0581 4.0191 5.1533 5.1685 2.7237 0.8083 8.0597 4.0263 9.8017 4.0866 1.2711 12.9797 13.1768 11.6051 9.7969 2.8551 6.1979 0.9529 1.7896 1.7910 1.2053 131.2144 1.4323 7.9510 11.4421 16.6757 26.6455 2.1316 8.0651 8.5408 6.5196 1.1697 14.0041 2.3796 0.5123 119.3505 5.9784 10.2921 4.6409 35.8423 11.2933 37.9235 41.9079 54.9174 6.1448 13.6959 9.6277 14.5648 22.2129 53.3156 7.3223 5.9215 7.3309 65.4743 7.1567 59.5201 0.1219 1.9211 1.8092 46.4651 2.4164 0.2896 0.8456 1.6258 0.6550 0.1131 0.0636 0.5043 0.2101 37.0760 4.4276 0.3446 11.8080 6.9440 17.3912 0.6082 55.6540 56.1774 16.9971 7.9597 1.0795 12.8905 17.5587 42.5439 24.2065 2.4416 3.0263 3.1678 73.0637 14.2305 0.4663 1.8705 4.0285 12.3400 2.4011 12.3807 21.6886 72.6120 102.2559 381.2082 75.8944 21.8791 375.2110 175.0562 15.0699 50.8399 3.5058 31.9617 45.4991 7.5926 60.7538 5.7048 1.4583 45.7358 83.5840 24.4110 40.1441 11.4555 14.6162 3.8762 3.7026 3.2451 38.2034 40.5484 43.6368 16.6257 121.9900 665.1083 399.8832 258.7033 274.1861 196.0762 13.2978 144.8437 2.3580 192.5801 61.2753 1024.4083 64.0975 133.5643 61.5018 15.2991 55.1486 50.9554 31.6132 26.8991 58.4616 49.0204 16.4542 2.8399 50.5472 26.8676 10.0009 20.0779 19.1077 1.9457 4.1635 25.4154 19.8909 30.8632 15.6554 11.5157 15.4865 17.5243 12.1058 35.7000 52.2301 69.8692
5.1738 1.2736 2.3549 3.1717 4.1981 3.8551 7.5652 1.3169 2.3840 1.1655 2.3441 2.6064 0.4449 0.5546 1.3020 1.0689 0.9556 5.5281 2.5170 3.4085 1.5219 0.3094 0.3923 0.8719 1.0700 0.2893 0.3829 1.8446 2.1231 2.2902 0.8897 0.8628 0.7442 0.9507 4.6721 0.0765 0.6913 0.5330 1.7037 3.8049 0.8947 3.1283 2.2812 0.5811 1.1963 3.8449 2.1140 1.0275 2.3961 4.8431 3.1128 5.3293 6.8968 2.3573 7.3176 1.0410 2.9834 3.3704 6.4867 2.7670 3.0235 4.1727 7.6588 0.4808 1.7091 2.1696 6.0660 1.5243 15.5655 8.8200 24.9082 2.1004 3.2010 2.1978 2.4201 2.3390 2.4437 4.8242 1.1759 1.2416 1.5112 1.0512 29.5925 0.2041 0.2570 0.2989 0.2904 10.7187 8.0951 0.1625 3.0508 28.8768 16.6198 0.3330 4.9764 5.0607 5.9344 6.9627 17.6070 7.9687 15.9956 8.4473 5.6702 0.7939 5.0868 4.8103 13.6820 3.1924 9.2689 8.4876 3.1184 14.5265 2.8719 1.7658 4.1420 1.3068 6.0875 26.5956 10.1573 31.2359 10.6462 7.9411 6.4881 28.3312 6.9546 2.0053 30.2164 42.4603 2.7781 39.4267 1.9070 103.2678 33.2829 1.0215 6.8916 19.2152 10.3397 24.3528 26.5352 17.6415 10.4475 14.2468 5.1997 1.1199 10.2191 15.1616 33.5327 21.0472 37.5471 15.1958 7.1757 52.4858 10.6981 70.9115 34.0170 47.1568 73.8222 14.3981 29.3219 112.5825 115.2060 95.7787 44.4793 78.6028 46.1267 51.2191 15.6761 64.6090 148.3641 74.3022 44.4908 57.8999 58.8960 80.4092 69.9279 102.6748 112.1917 76.2560 237.5421 122.9606 88.7089 107.3822 161.7098 142.0465 76.8294 47.1035
0.7482 0.7489 0.7448 0.7122 0.7427 0.7380 0.7390 0.7196 0.7495 0.7304 0.7259 0.7091 0.6142 0.7061 0.5835 0.2569 0.3542 0.7098 0.7500 0.5159 0.3938 0.6503 0.7461 0.6988 0.7124 0.4711 0.7238 0.1559 0.6648 0.4283 0.6010 0.7487 0.7018 0.3967 0.7496 0.3388 0.7498 0.5473 0.3023 0.5421 0.5916 0.1253 0.7286 0.6959 0.5173 0.5910 0.7363 0.6854 0.5594 0.3170 0.5327 0.7261 0.7314 0.7263 0.0590 0.4668 0.2343 0.2543 0.0952 0.2760 0.3831 0.5085 0.0682 0.5860 0.4885 0.2376 0.1954 0.5394 0.0512 0.1168 0.1362 0.7078 0.6360 0.7126 0.7403 0.6375 0.7475 0.4827 0.7427 0.5310 0.4343 0.5641 0.1068 0.3736 0.6681 0.5537 0.5921 0.6702 0.0999 0.5168 0.4537 0.0675 0.1865 0.7231 0.3145 0.6058 0.0998 0.2236 0.3139 0.7492 0.4902 0.3232 0.2019 0.7335 0.7432 0.7495 0.5108 0.1452 0.4089 0.1342 0.3237 0.1478 0.6065 0.3193 0.3190 0.7119 0.3757 0.3259 0.1924 0.3443 0.2196 0.2699 0.5468 0.1563 0.0553 0.7436 0.1934 0.2217 0.5584 0.2336 0.2978 0.4171 0.4594 0.5233 0.7132 0.7484 0.3873 0.6738 0.7469 0.7457 0.6381 0.6068 0.5855 0.7054 0.6886 0.1747 0.3056 0.6874 0.2040 0.2506 0.7387 0.1233 0.6014 0.6891 0.4140 0.2865 0.4849 0.6938 0.5618 0.0755 0.0245 0.0261 0.7240 0.0596 0.7494 0.7211 0.2549 0.4001 0.4899 0.5437 0.5515 0.4578 0.4057 0.7057 0.6531 0.6470 0.6311 0.1058 0.1107 0.2201 0.1580 0.2192 0.1561 0.1535 0.1723 0.7401
0.8559 0.8564 0.8538 0.8319 0.8524 0.8493 0.8499 0.8370 0.8568 0.8442 0.8412 0.8298 0.7610 0.8277 0.7370 0.4088 0.5232 0.8303 0.8571 0.6807 0.5651 0.7881 0.8546 0.8227 0.8321 0.6404 0.8398 0.2698 0.7987 0.5997 0.7508 0.8563 0.8248 0.5681 0.8569 0.5061 0.8570 0.7075 0.4643 0.7030 0.7434 0.2227 0.8430 0.8207 0.6819 0.7429 0.8481 0.8134 0.7175 0.4813 0.6951 0.8413 0.8448 0.8415 0.1115 0.6365 0.3797 0.4055 0.1738 0.4326 0.5539 0.6742 0.1278 0.7390 0.6564 0.3840 0.3269 0.7008 0.0974 0.2091 0.2398 0.8289 0.7775 0.8322 0.8508 0.7786 0.8555 0.6511 0.8524 0.6937 0.6056 0.7213 0.1929 0.5439 0.8010 0.7128 0.7438 0.8026 0.1816 0.6814 0.6242 0.1265 0.3143 0.8393 0.4785 0.7545 0.1815 0.3654 0.4778 0.8566 0.6579 0.4885 0.3360 0.8462 0.8527 0.8568 0.6762 0.2535 0.5805 0.2367 0.4890 0.2576 0.7551 0.4840 0.4837 0.8317 0.5462 0.4915 0.3227 0.5122 0.3602 0.4251 0.7070 0.2703 0.1048 0.8529 0.3241 0.3629 0.7166 0.3787 0.4589 0.5886 0.6295 0.6871 0.8326 0.8561 0.5583 0.8051 0.8551 0.8543 0.7791 0.7553 0.7386 0.8273 0.8156 0.2975 0.4682 0.8147 0.3388 0.4007 0.8497 0.2196 0.7511 0.8159 0.5855 0.4454 0.6531 0.8192 0.7194 0.1404 0.0478 0.0508 0.8399 0.1125 0.8568 0.8379 0.4062 0.5715 0.6576 0.7044 0.7109 0.6281 0.5772 0.8275 0.7901 0.7856 0.7738 0.1914 0.1993 0.3608 0.2729 0.3595 0.2700 0.2662 0.2939 0.8507
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
6 8 6 6 6 6 6 6 6 6 7 6 7 6 6 6 7 7 6 7 6 6 6 6 6 6 6 7 6 6 6 6 6 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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
13438.0679 40706.7514 49925.7822
1.00000 0.00029 -0.00126 -0.00029 0.99999 0.00514 0.00126 -0.00514 0.99999
1
0.00645 0.00213 0.00173
0.13430 0.04434 0.03615
16.80 17.66 28.33 36.82 37.18 45.73 51.92 72.03 75.27 98.67 107.46 126.98 141.79 163.22 206.46 218.40 230.26 252.28 314.81 323.23 343.82 358.29 372.15 378.50 400.25 415.18 424.53 431.60 457.34 472.87 482.23 515.32 535.48 547.15 609.19 656.96 670.94 671.74 685.31 702.48 729.43 734.13 764.33 795.85 822.49 847.86 867.07 900.19 903.53 926.81 946.38 975.81 1010.28 1020.57 1029.17 1058.03 1110.70 1121.12 1125.09 1146.77 1161.43 1181.79 1201.65 1208.27 1217.61 1224.45 1233.54 1236.42 1270.98 1273.69 1311.42 1316.94 1334.10 1363.12 1391.06 1399.09 1421.66 1456.09 1476.58 1531.59 1542.26 1551.90 1567.09 1572.73 1596.96 1597.06 1601.55 1620.14 1626.66 1633.01 1635.35 1649.12 1681.77 1701.10 1705.56 1709.55 1728.02 1729.27 1748.16 1751.96 1775.86 1787.87 1834.98 1850.60 1861.73 1862.58 1869.85 1875.37 1876.34 1893.40 1896.69 1903.55 1914.98 1927.95 1931.77 1944.84 1977.09 2010.97 2034.97 2052.22 2063.56 2071.26 2077.34 2098.24 2117.88 2130.51 2181.64 2201.93 2218.28 2246.05 2280.25 2305.67 2323.84 2333.19 2347.18 2349.09 2357.49 2365.43 2375.26 2375.48 2383.55 2390.37 2402.33 2404.12 2410.00 2441.25 2451.13 2493.02 2512.65 2549.07 2559.44 2564.59 2569.00 2601.76 2606.20 2615.11 2627.09 2657.53 4597.73 4599.42 4611.62 4622.00 4660.64 4672.98 4699.43 4714.91 4749.08 4771.70 4782.27 4803.68 4813.41 4822.12 4826.68 4834.23 4841.28 4850.80 4867.29 4867.43 4879.17 4879.72 4890.49 4893.59 4904.54 5448.54 5581.11 5603.56
0.561988
0.592042
0.592986
0.494418
-1552.452558
-1552.422504
-1552.421560
-1552.520128
3.305987D-04
MUNgauss
RevisionA2.0
retrievium
28-Jul-2020
DUDE COc1ccc(cc1)CCNc2nc(c3c(n(nc3n2)Cc4ccccc4)N)c5ccccc5OC C37358646
RHF
6-31G(d)
(6D,10F)
C1
480.227374
|X|Y|Z|
79.162634 144.904826 37.015273
75.161369
31
|36.858105|
|13.631139|73.516695|
|8.019589|25.073624|36.858105|
|5.261044|14.562667|13.677142|36.858105|
|3.990642|9.414776|7.935414|13.838454|36.858105|
|3.773581|8.151779|6.787284|7.874432|13.647864|36.858105|
|4.513272|9.234550|7.943932|6.921111|8.024559|13.780803|36.858105|
|6.728089|13.977510|13.767357|7.949728|6.895591|7.853018|13.691853|36.858105|
|2.914331|5.976231|4.410126|5.006051|7.523204|12.590254|7.534684|4.989794|36.858105|
|2.627197|5.298028|3.742022|4.190460|5.728525|7.525960|5.594083|4.123889|12.448952|36.858105|
|2.202113|4.342264|2.939682|3.234780|4.147701|5.025105|4.093193|3.200673|7.819490|13.174690|53.358707|
|1.972107|3.847179|2.531125|2.761695|3.373555|3.831686|3.278148|2.702840|5.110498|7.739743|19.144624|36.858105|
|1.753954|3.375457|2.182772|2.347324|2.793895|3.142450|2.776137|2.332573|4.070224|5.232220|11.412935|13.819687|53.358707|
|1.597558|3.052880|1.940689|2.074831|2.407235|2.635714|2.374875|2.050746|3.229106|4.020809|7.482838|8.304371|20.056154|36.858105|
|1.592992|3.049256|1.924235|2.063021|2.365059|2.534383|2.289021|2.008792|2.997441|3.811600|6.488242|7.198431|11.076971|13.471121|36.858105|
|1.465527|2.788940|1.733317|1.848623|2.074024|2.180421|1.997551|1.791322|2.489407|3.049524|4.849478|4.770373|6.980936|7.247877|13.648101|36.858105|
|1.520018|2.901483|1.796511|1.921397|2.138898|2.217711|2.031836|1.840022|2.478098|3.066027|4.641436|4.442604|5.867625|5.321249|8.779016|14.416075|53.358707|
|1.704642|3.286384|2.058683|2.222579|2.505518|2.598535|2.347486|2.106593|2.913841|3.774001|5.589501|5.494206|6.474640|5.356641|8.411206|8.423596|18.841236|53.358707|
|1.765256|3.413063|2.171961|2.352145|2.719852|2.896262|2.578795|2.255101|3.401067|4.602116|7.432011|8.551453|9.566379|7.863069|13.394251|8.574690|12.302099|19.897529|36.858105|
|1.992681|3.900330|2.542486|2.786730|3.337782|3.643562|3.144376|2.665535|4.474147|6.835332|11.336470|14.716565|10.785912|6.819390|7.838600|5.406621|7.550361|10.968642|14.059563|53.358707|
|1.420789|2.697251|1.646252|1.750882|1.911243|1.953255|1.811378|1.671003|2.126219|2.549247|3.724010|3.345269|4.421589|3.823492|5.308902|7.681421|17.926171|10.667704|5.477568|5.468741|36.858105|
|1.338533|2.550249|1.547004|1.658205|1.802749|1.814755|1.672325|1.552900|1.965989|2.302266|3.355490|2.938159|3.930178|3.346746|4.350683|5.877379|10.448053|7.644338|4.367348|4.644832|12.549005|36.858105|
|1.387232|2.669066|1.622120|1.763092|1.925334|1.910325|1.735582|1.611402|2.068933|2.415100|3.499302|3.034315|3.980163|3.294727|4.178231|5.105637|8.673066|7.460707|4.378955|4.819855|7.538652|13.675563|36.858105|
|1.298437|2.496835|1.505763|1.638746|1.775189|1.744521|1.587584|1.485437|1.874315|2.132530|3.071511|2.585718|3.436725|2.794174|3.335859|3.892823|6.005452|5.387423|3.406145|3.958696|5.014218|7.915012|13.782199|36.858105|
|1.190113|2.270054|1.360098|1.465537|1.574521|1.555220|1.431555|1.346312|1.663344|1.869278|2.693783|2.245535|3.041003|2.486483|2.905156|3.437340|5.113339|4.457694|2.874801|3.367808|4.425821|6.836815|7.923774|13.714122|36.858105|
|1.158784|2.195412|1.314762|1.403570|1.505264|1.502124|1.395151|1.311394|1.608161|1.815045|2.625816|2.204961|3.017367|2.507374|2.959529|3.643041|5.409724|4.493452|2.870078|3.305194|5.006619|7.897650|6.871885|7.949674|13.782883|36.858105|
|1.220954|2.310463|1.390590|1.479864|1.594222|1.604857|1.493090|1.396204|1.727021|1.981212|2.880504|2.466195|3.368700|2.853679|3.506661|4.588896|7.138569|5.511700|3.388403|3.762960|7.549834|13.734317|7.950186|6.892444|7.939610|13.714112|36.858105|
|1.327223|2.507654|1.543758|1.635053|1.813192|1.899235|1.759758|1.593544|2.144373|2.533226|3.980047|3.683275|5.603892|5.638341|7.524442|13.857544|10.997485|7.283504|5.314391|5.342267|6.515274|5.616692|4.614544|3.749481|3.525730|3.912895|4.943442|53.358707|
|1.441286|2.729636|1.715681|1.817529|2.075944|2.259636|2.071134|1.811805|2.713252|3.166784|5.584238|5.211181|10.905508|12.742923|7.435987|5.772536|5.739506|5.372658|4.975312|6.049680|3.295839|2.995636|2.904220|2.553974|2.347406|2.393701|2.677730|7.487006|36.858105|
|1.392317|2.644276|1.658747|1.767708|2.021210|2.181079|1.984706|1.740587|2.623363|2.943678|5.144339|4.455201|8.732896|7.670918|5.283297|4.400368|4.692299|4.472914|3.993443|5.114377|2.817828|2.681014|2.676683|2.433789|2.246903|2.248827|2.438394|5.903899|13.752617|36.858105|
|1.275203|2.404399|1.493878|1.579330|1.780242|1.909732|1.763038|1.565273|2.246187|2.449536|4.093477|3.382426|6.038417|5.050230|3.948833|3.566191|3.922437|3.683488|3.134494|4.026312|2.462458|2.380816|2.354034|2.190942|2.073427|2.091091|2.233185|5.088791|7.884543|13.738785|36.858105|
|1.213459|2.270114|1.402021|1.467374|1.636350|1.758113|1.647706|1.473948|2.035548|2.225382|3.634839|3.007011|5.208546|4.459652|3.664886|3.454700|3.794971|3.492053|2.906894|3.673358|2.425890|2.317481|2.232275|2.072173|1.995361|2.054646|2.212214|5.158082|6.859577|7.987442|13.798218|36.858105|
|1.244604|2.321378|1.434568|1.493726|1.662833|1.796604|1.694968|1.515380|2.074390|2.313831|3.774416|3.202889|5.564161|5.017717|4.181850|3.993199|4.272400|3.860228|3.216122|3.967134|2.702103|2.502709|2.350487|2.137255|2.057852|2.156368|2.378317|6.086743|7.894301|6.891012|7.914410|13.726311|36.858105|
|1.352610|2.534824|1.578483|1.649965|1.853913|2.016508|1.888578|1.672418|2.359684|2.715232|4.547033|4.063015|7.441181|7.528390|5.871544|5.281304|5.324960|4.797668|4.162346|4.990918|3.192892|2.858280|2.671547|2.361229|2.227477|2.330700|2.630632|7.638908|13.607110|7.936233|6.837555|7.929208|13.724911|36.858105|
|1.383981|2.581791|1.605150|1.665201|1.859424|2.029109|1.921589|1.707768|2.344701|2.747510|4.489055|4.062241|6.924052|6.846364|6.187131|5.802725|5.919193|5.262506|4.476982|5.219729|3.531684|3.005194|2.726527|2.361550|2.230206|2.373068|2.747918|8.177514|8.174482|5.293150|4.613292|5.205586|7.894976|14.159529|73.516695|
|1.292212|2.388968|1.470800|1.510914|1.663083|1.805643|1.736727|1.564345|2.040926|2.340975|3.679133|3.178582|5.078396|4.559507|4.401911|4.479810|4.953518|4.382297|3.511372|4.186965|3.175268|2.723389|2.430315|2.138199|2.064984|2.233696|2.576575|6.717381|5.240826|3.983355|3.786372|4.515888|6.727079|7.991170|24.184333|36.858105|
|17.555222|16.444246|7.051885|4.773094|3.803456|3.729015|4.580435|6.736829|2.914079|2.694276|3.060101|2.026210|2.443307|1.638842|1.641912|1.511805|2.142229|2.409609|1.827565|2.806786|1.471938|1.375784|1.417402|1.318930|1.209582|1.183198|1.253150|1.859002|1.472988|1.411315|1.290415|1.233475|1.273183|1.388647|2.545272|1.340063|0.500000|
|17.641114|17.006624|5.880732|4.415042|3.414446|3.170407|3.616927|4.903652|2.535452|2.321065|2.694745|1.796515|2.191263|1.479450|1.481770|1.374805|1.945126|2.167410|1.635306|2.482882|1.346815|1.276090|1.323490|1.245774|1.145673|1.114394|1.169302|1.703599|1.342156|1.299781|1.196090|1.140445|1.167911|1.263742|2.297004|1.211638|0.299978|0.500000|
|17.553460|16.441965|7.030397|4.757524|3.792834|3.720586|4.573397|6.729631|2.905225|2.561814|2.955021|1.929795|2.357874|1.572059|1.552128|1.423437|1.992632|2.221176|1.703434|2.616828|1.364000|1.285795|1.329462|1.246500|1.145984|1.117505|1.176473|1.761681|1.427779|1.385110|1.273211|1.211537|1.239089|1.341329|2.430954|1.278135|0.299010|0.300017|0.500000|
|4.874160|13.483248|8.954541|17.733633|8.899222|5.608096|4.978315|5.666840|4.077621|3.573494|3.908327|2.517651|2.945309|1.939943|1.945708|1.764838|2.510032|2.885431|2.211409|3.498744|1.698553|1.626037|1.741247|1.632827|1.459914|1.390032|1.455541|2.135708|1.710128|1.671433|1.500716|1.394611|1.415031|1.555405|2.784208|1.426157|0.120155|0.121287|0.119802|0.500000|
|3.336728|7.620848|5.652919|8.990074|17.695005|8.894637|5.679900|4.962075|6.981357|5.669658|5.828948|3.522036|3.956130|2.506370|2.470345|2.163457|3.038937|3.569522|2.850157|4.762078|1.988830|1.896867|2.055723|1.902875|1.672661|1.583740|1.669296|2.565979|2.152127|2.114316|1.851534|1.685513|1.701850|1.899112|3.356248|1.677038|0.088420|0.082248|0.088200|0.215524|0.500000|
|3.918297|7.457097|5.663129|4.975182|5.675139|8.941208|17.693099|8.958703|6.979020|5.431141|5.675769|3.330825|3.903422|2.439902|2.319967|2.014250|2.759710|3.161424|2.577114|4.255630|1.799869|1.649371|1.694194|1.545230|1.401179|1.375144|1.477698|2.423827|2.140787|2.039713|1.816032|1.706825|1.764005|1.966108|3.570219|1.819159|0.113297|0.089114|0.113246|0.107926|0.124389|0.500000|
|7.442790|12.459444|8.874494|5.636640|4.967266|5.629580|8.940781|17.757434|4.089176|3.521146|3.871707|2.450798|2.930258|1.912637|1.873123|1.683706|2.349042|2.660616|2.080083|3.289135|1.578126|1.463481|1.506305|1.390991|1.269911|1.243668|1.324553|2.054772|1.707872|1.637027|1.484362|1.409166|1.452858|1.594698|2.908449|1.513300|0.223473|0.145648|0.224284|0.124200|0.107737|0.218102|0.500000|
|2.785090|5.517176|3.969843|4.206089|5.641131|8.918144|7.176316|4.727113|17.514218|8.857418|9.718402|4.761447|5.486880|3.178679|2.872351|2.386515|3.181082|3.660376|3.151050|5.466459|2.009699|1.852152|1.924471|1.748866|1.569130|1.528855|1.642922|2.834892|2.733443|2.649945|2.289966|2.085193|2.123753|2.400375|4.228657|2.079447|0.077694|0.067266|0.078882|0.096692|0.142669|0.216153|0.112752|0.500000|
|2.679704|5.537976|3.963576|4.703662|7.051610|8.886195|5.694026|4.211528|17.542340|8.893342|9.786494|4.882694|5.478322|3.201423|2.944146|2.453123|3.298894|3.833156|3.283367|5.744886|2.083571|1.959410|2.088322|1.911588|1.690986|1.620213|1.724531|2.895576|2.723465|2.704910|2.313788|2.063192|2.068680|2.333668|4.043167|1.972769|0.073073|0.065889|0.074363|0.111202|0.209526|0.144544|0.097378|0.303521|0.500000|
|2.628873|5.408046|3.782125|4.442086|6.109862|6.844497|4.982134|3.933402|8.825926|17.629387|12.574954|7.086595|6.479434|3.852604|3.846772|3.133638|4.419503|5.618618|4.886268|10.010197|2.710029|2.466151|2.638086|2.318076|2.000898|1.922396|2.094801|3.502414|3.014892|2.811870|2.343560|2.126920|2.206695|2.583360|4.653837|2.239031|0.074598|0.065140|0.069919|0.107828|0.180607|0.126825|0.092430|0.173595|0.212619|0.500000|
|2.738635|5.411791|3.806833|4.036189|5.149745|6.898384|5.919868|4.366398|8.820917|17.512551|12.337953|6.702435|6.461681|3.800367|3.684580|2.995755|4.149033|5.120044|4.479792|8.728447|2.555066|2.263005|2.330113|2.044633|1.807584|1.775124|1.953782|3.392934|3.018236|2.740569|2.311394|2.144827|2.267703|2.667097|4.931817|2.394367|0.079887|0.066701|0.073866|0.094855|0.132949|0.167993|0.105728|0.210766|0.173776|0.304055|0.500000|
|2.125212|4.142170|2.788593|3.011925|3.798753|4.693544|3.959698|3.083493|7.360301|9.028353|26.070952|9.607233|11.114152|5.260550|4.281053|3.261061|4.144858|4.772630|4.527772|8.265114|2.483197|2.256542|2.331895|2.075843|1.846230|1.807653|1.970640|3.760747|4.191629|3.964192|3.177962|2.802716|2.876813|3.418258|5.871641|2.715828|0.060015|0.053075|0.058993|0.074219|0.107194|0.115875|0.077153|0.217605|0.193280|0.180910|0.198593|0.500000|
|1.484044|2.817880|1.714844|1.820432|1.972575|2.004546|1.866648|1.734036|2.149882|2.587377|3.674006|3.239872|4.133246|3.430832|4.599823|5.826550|12.824800|10.664879|5.186914|5.430745|17.639553|8.852219|6.561953|4.555077|3.981502|4.355293|6.022171|6.618706|2.922144|2.525268|2.215364|2.177579|2.409856|2.824353|5.580543|2.861632|0.042902|0.039114|0.039338|0.049144|0.056770|0.051280|0.045501|0.056080|0.058024|0.077260|0.072948|0.067460|0.500000|
|1.348709|2.539520|1.543817|1.625571|1.764493|1.816804|1.704727|1.576737|1.973643|2.337988|3.426335|3.041197|4.127776|3.604566|4.802485|7.000986|12.542552|8.084338|4.639796|4.796026|17.581033|8.872775|5.586660|4.186314|3.979077|4.769203|7.301808|9.385331|3.233475|2.739198|2.440461|2.464139|2.796932|3.273045|6.617386|3.473412|0.038890|0.035556|0.036096|0.043708|0.050578|0.047429|0.041678|0.052467|0.053516|0.067787|0.065724|0.064515|0.302394|0.500000|
|1.501281|2.911825|1.783322|1.957465|2.158581|2.133012|1.914467|1.766902|2.320908|2.756706|3.976781|3.484884|4.421491|3.591201|4.632922|5.316059|9.394730|9.183338|5.222697|5.737655|7.018062|8.915699|17.718992|8.913174|5.636124|4.951552|5.654783|6.014563|3.039532|2.790464|2.403104|2.247123|2.362495|2.727496|4.946607|2.435667|0.042605|0.039628|0.039846|0.053616|0.064549|0.051602|0.045528|0.059198|0.065131|0.085378|0.073229|0.072225|0.182644|0.141097|0.500000|
|1.319905|2.552825|1.538322|1.688502|1.829139|1.777406|1.605926|1.505732|1.902943|2.144040|3.065531|2.539622|3.344374|2.659043|3.093662|3.440000|5.199755|4.929969|3.208795|3.856491|4.091104|5.637767|8.940941|17.715444|8.903729|5.651295|4.961940|4.434139|2.425325|2.354448|2.119047|1.978981|2.013572|2.212773|3.890106|1.974405|0.037059|0.035234|0.035165|0.047052|0.054987|0.043134|0.039002|0.049012|0.054422|0.065280|0.056519|0.057497|0.106894|0.096248|0.215268|0.500000|
|1.136380|2.165861|1.291822|1.391830|1.488085|1.463127|1.348905|1.274237|1.557183|1.727301|2.478068|2.034801|2.762620|2.229886|2.538104|2.916618|4.239441|3.798674|2.508932|3.008995|3.541164|4.933060|5.640215|8.896957|17.715696|8.919743|5.643301|4.090863|2.132403|2.075128|1.940021|1.864485|1.899703|2.026448|3.574564|1.875019|0.031976|0.030487|0.030432|0.038686|0.043953|0.036621|0.033428|0.040880|0.044171|0.051225|0.046286|0.047488|0.090630|0.090558|0.123997|0.214624|0.500000|
|1.088921|2.053695|1.224595|1.300663|1.387719|1.386562|1.295796|1.222657|1.478659|1.652724|2.385565|1.981704|2.731301|2.256998|2.603533|3.146816|4.546940|3.838382|2.503428|2.930385|4.087615|5.631385|4.951144|5.646225|8.917293|17.713558|8.909521|4.704318|2.195262|2.077927|1.966094|1.953034|2.043450|2.169959|3.921973|2.114569|0.030872|0.029160|0.029228|0.035808|0.040391|0.035564|0.032343|0.039270|0.041357|0.048270|0.045045|0.045997|0.101119|0.113531|0.107495|0.124115|0.214731|0.500000|
|1.184314|2.227368|1.337958|1.412451|1.516340|1.536931|1.442445|1.350675|1.651105|1.889427|2.746933|2.344582|3.230984|2.748065|3.340312|4.391388|6.637289|5.091924|3.176961|3.544954|7.005857|8.911849|5.645228|4.959754|5.649852|8.916809|17.687356|6.746577|2.619276|2.359403|2.186447|2.209083|2.410711|2.648035|5.011381|2.713869|0.033865|0.031509|0.031756|0.038463|0.043765|0.039882|0.035784|0.043959|0.045517|0.054912|0.052252|0.052569|0.157697|0.224429|0.124186|0.107636|0.124185|0.215577|0.500000|
|1.298326|2.450381|1.510793|1.598827|1.778817|1.873152|1.735190|1.564963|2.134075|2.489976|3.983694|3.652481|5.856383|6.068470|7.011071|9.552558|8.109841|6.099469|4.759621|5.042655|4.880615|4.468687|3.919541|3.345442|3.178085|3.447718|4.095087|26.021901|6.762796|5.253379|4.557670|4.689991|5.639837|7.130278|12.184917|5.396374|0.037000|0.033981|0.035340|0.042537|0.051382|0.048991|0.041216|0.058117|0.059184|0.069329|0.067522|0.078322|0.108228|0.141138|0.105682|0.082907|0.077240|0.086641|0.113756|0.500000|
|1.276004|2.412830|1.476408|1.567779|1.726850|1.787331|1.655178|1.511643|1.994611|2.327727|3.586486|3.234470|4.779139|4.525618|5.808146|9.503405|10.000376|6.648695|4.581211|4.744169|6.993573|6.857176|5.325153|4.355285|4.207654|4.846956|6.333947|25.957010|4.439096|3.771194|3.353042|3.372136|3.806787|4.450849|8.184609|4.034526|0.036392|0.033574|0.034494|0.042098|0.050084|0.046222|0.039781|0.053515|0.055308|0.066467|0.063370|0.069027|0.139322|0.205531|0.132714|0.101505|0.097287|0.116653|0.173584|0.320981|0.500000|
|1.450267|2.776714|1.751049|1.887575|2.182529|2.343774|2.095997|1.827703|2.861442|3.187828|5.674245|4.819951|9.274419|7.193449|5.083062|4.130400|4.572164|4.502866|4.062962|5.398331|2.742623|2.648167|2.722111|2.492326|2.264325|2.220936|2.380820|5.307468|8.991370|17.737235|8.904470|5.665241|4.963119|5.657598|7.616401|3.332030|0.040631|0.037559|0.040067|0.049615|0.064209|0.059329|0.047349|0.079461|0.083848|0.085073|0.080203|0.121507|0.069009|0.072528|0.080158|0.068116|0.058345|0.056658|0.063045|0.124812|0.096820|0.500000|
|1.238210|2.336771|1.447716|1.534091|1.724931|1.837469|1.693413|1.509820|2.149105|2.295303|3.776894|3.028426|5.188658|4.120819|3.350860|3.063352|3.478846|3.305726|2.772208|3.625242|2.224141|2.188706|2.195345|2.080645|1.975871|1.970742|2.068703|4.339645|5.625016|8.902812|17.731102|8.907403|5.631385|4.934659|6.508540|3.130113|0.034639|0.032335|0.034419|0.040653|0.050022|0.048249|0.039755|0.060844|0.062245|0.061246|0.059723|0.081764|0.056070|0.060886|0.062186|0.056548|0.051957|0.051744|0.055957|0.104536|0.081808|0.214298|0.500000|
|1.141531|2.127526|1.306441|1.362362|1.507647|1.612377|1.520821|1.370696|1.844685|1.987800|3.181093|2.576421|4.300228|3.562719|3.048050|2.937447|3.321473|3.065004|2.500835|3.187897|2.175672|2.101886|2.025391|1.906862|1.858876|1.916740|2.038689|4.415191|4.944849|5.662180|8.925311|17.714178|8.949437|5.651560|7.468598|3.919187|0.032184|0.029895|0.031720|0.036084|0.043045|0.043739|0.036553|0.052599|0.051995|0.052911|0.053403|0.068147|0.054649|0.061721|0.056217|0.050735|0.048713|0.051190|0.056831|0.108230|0.082428|0.124239|0.214286|0.500000|
|1.188830|2.204432|1.354507|1.400865|1.545604|1.666813|1.588949|1.431677|1.898004|2.103328|3.352608|2.802197|4.665312|4.078719|3.597924|3.559259|3.923967|3.529678|2.866042|3.541743|2.552190|2.357169|2.185237|1.996957|1.948445|2.065947|2.278750|5.524009|5.618868|4.965397|5.650780|8.942502|17.765346|8.886265|12.572913|7.493705|0.033855|0.031063|0.032890|0.036920|0.043699|0.046031|0.038364|0.054086|0.052245|0.055818|0.057939|0.070700|0.063637|0.074772|0.060455|0.052057|0.050129|0.054995|0.065183|0.136561|0.097887|0.107766|0.124235|0.217186|0.500000|
|1.270363|2.337674|1.438103|1.468807|1.613484|1.761945|1.707858|1.537972|1.990321|2.244719|3.517261|2.951325|4.725647|4.033855|3.721671|3.648549|4.160122|3.803760|3.070331|3.803036|2.698564|2.363989|2.149787|1.919738|1.857567|1.988825|2.250519|5.324215|4.734850|3.789528|3.735960|4.580342|6.727472|7.000471|16.446934|17.568294|0.036566|0.033067|0.035079|0.038423|0.044974|0.050059|0.041529|0.057041|0.053393|0.058971|0.063868|0.073490|0.068788|0.080642|0.060108|0.049779|0.047357|0.052677|0.065407|0.119329|0.092215|0.088191|0.086616|0.113364|0.226043|0.500000|
|1.216366|2.250208|1.377645|1.419542|1.554950|1.669632|1.601324|1.453447|1.872591|2.128701|3.314194|2.845743|4.495092|4.055104|4.034907|4.361276|4.820170|4.135904|3.223601|3.799187|3.194697|2.800891|2.467151|2.192063|2.152226|2.360749|2.719002|7.124525|4.757414|3.792692|3.734962|4.575939|6.720866|7.027114|16.440441|17.564619|0.034938|0.031824|0.033379|0.037460|0.043773|0.046244|0.039040|0.052639|0.050731|0.057254|0.059941|0.067614|0.078677|0.099000|0.067421|0.055804|0.054323|0.062670|0.080686|0.162649|0.121579|0.088198|0.086545|0.113131|0.223864|0.298629|0.500000|
|1.322869|2.438149|1.498403|1.531792|1.677772|1.822114|1.765024|1.596312|2.038816|2.358245|3.634757|3.136504|4.803610|4.204336|4.287821|4.437756|5.136959|4.570856|3.576240|4.247168|3.338813|2.776902|2.445573|2.129863|2.053827|2.236211|2.613957|6.391272|4.413863|3.413966|3.182625|3.620792|4.907730|5.882184|17.025924|17.658029|0.038316|0.034450|0.036231|0.040126|0.046748|0.051399|0.043031|0.057491|0.054183|0.062861|0.068107|0.073560|0.084939|0.103271|0.068219|0.054418|0.051585|0.058715|0.077293|0.132720|0.108037|0.082248|0.075021|0.089158|0.146341|0.299876|0.300040|0.500000|
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