Version2.4
2021-06-07T02:54:27Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
05-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCc1c(c(n(n1)c2ccc(cc2C)C)[O-])C3=C(C(=O)N(C3=O)c4ccc(cc4)OC)N(C)CC C35621536
RHF
6-31G(d)
(6D,7F)
CCCc1c(c(n(n1)c2ccc(cc2C)C)[O-])C3=C(C(=O)N(C3=O)c4ccc(cc4)OC)N(C)CC
C01[X(C28H31N4O4)]
195
C1
602
CCCc1nn(c(c1C1=C(N(CC)C)C(=O)N(C1=O)c1ccc(cc1)OC)[O-])c1ccc(cc1C)C
CCCc1nn(c(c1C1=C(N(CC)C)C(=O)N(C1=O)c1ccc(cc1)OC)[O-])c1ccc(cc1C)C
CCCc1nn(c([O-])c1C2=C(N(C)CC)C(=O)N(C2=O)c3ccc(OC)cc3)c4ccc(C)cc4C
InChIKey=BTPGUHBZDNFLBY-UHFFFAOYSA-M
InChI=1S/C28H32N4O4/c1-7-9-21-23(27(34)32(29-21)22-15-10-17(3)16-18(22)4)24-25(30(5)8-2)28(35)31(26(24)33)19-11-13-20(36-6)14-12-19/h10-16,34H,7-9H2,1-6H3/p-1
InChI=1/C28H32N4O4/c1-7-9-21-23(27(34)32(29-21)22-15-10-17(3)16-18(22)4)24-25(30(5)8-2)28(35)31(26(24)33)19-11-13-20(36-6)14-12-19/h10-16,34H,7-9H2,1-6H3/p-1/fC28H31N4O4/h34h/q-1
CCCc1c(c(n(n1)c2ccc(cc2C)C)[O-])C3=C(C(=O)N(C3=O)c4ccc(cc4)OC)N(C)CC
C01[X(C28H31N4O4)]
195
C01
602
CCCc1nn(c(c1C1=C(N(CC)C)C(=O)N(C1=O)c1ccc(cc1)OC)[O-])c1ccc(cc1C)C
CCC[C]1[N][N@@]([C]([C]1C1=C(N(CC)C)C(=O)N(C1=O)[C]1[CH][CH][C]([CH][CH]1)OC)[O])[C]1[CH][CH][C]([CH][C]1C)C
CCC[C]1[N]N([C]([O])[C]1C2=C(N(C)CC)C(=O)N([C]3[CH][CH][C]([CH][CH]3)OC)C2=O)[C]4[CH][CH][C](C)[CH][C]4C
InChIKey=SEZUHQNERXCOBM-UHFFFAOYSA-N
InChI=1S/C28H31N4O4/c1-7-9-21-23(27(34)32(29-21)22-15-10-17(3)16-18(22)4)24-25(30(5)8-2)28(35)31(26(24)33)19-11-13-20(36-6)14-12-19/h10-16H,7-9H2,1-6H3
InChI=1/C28H31N4O4/c1-7-9-21-23(27(34)32(29-21)22-15-10-17(3)16-18(22)4)24-25(30(5)8-2)28(35)31(26(24)33)19-11-13-20(36-6)14-12-19/h10-16H,7-9H2,1-6H3
3802.4848799277
-1595.6435427
1-A
23793.6883
130
472
602
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8.57832
-5.8994 -0.8325 1.1492
6.0676
|XX|YY|ZZ|XY|XZ|YZ|
-252.3412 -244.5110 -220.9362 5.5646 -4.4883 5.9610
|XX|YY|ZZ|XY|XZ|YZ|
-13.0784 -5.2482 18.3266 5.5646 -4.4883 5.9610
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-359.6780 -6.5990 -2.4310 38.1160 18.2513 62.4920 -29.4198 2.9690 -23.3840 25.5394
|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|
14.1125 22.2167 24.9664 30.7289 32.8688 37.2595 43.0211 45.6285 51.1228 54.2992 77.3219 80.3809 86.5738 96.3190 99.2023 115.9685 134.9992 145.1417 164.5122 179.9627 186.2950 196.6970 206.5882 209.4228 219.5974 222.8007 227.2708 252.3898 259.8447 264.8394 275.6828 283.8746 298.5936 309.3198 317.9080 331.1807 343.6781 353.1172 373.5406 388.8148 399.3170 421.6963 432.4707 438.3942 451.8713 464.8258 470.8101 502.0126 511.3141 517.3342 561.7635 592.2079 598.1600 609.4914 623.7544 641.5298 650.8091 672.6759 693.9346 700.9332 739.8383 783.0821 788.7690 791.3657 801.1256 808.2205 823.6663 836.9897 845.6612 859.8924 871.5158 878.9016 893.4701 895.7919 915.5505 926.8700 927.4683 947.2570 958.5992 969.0366 982.5964 1008.5448 1022.1899 1061.1700 1071.2946 1074.7352 1088.9969 1096.9050 1104.7639 1110.2617 1114.9742 1142.5357 1166.7247 1171.4327 1172.3780 1179.8811 1189.6774 1197.6611 1202.8042 1212.3652 1216.1090 1219.4351 1240.2611 1254.3326 1256.8923 1265.3472 1289.1289 1295.0616 1297.7749 1302.1281 1319.7743 1329.3100 1331.0345 1339.7610 1363.5198 1369.8276 1379.7663 1405.1046 1423.4184 1425.5126 1435.3178 1445.8071 1461.2245 1462.5669 1505.0048 1514.5130 1533.3707 1550.4717 1556.5028 1559.5371 1561.8063 1564.4753 1570.1974 1573.8060 1584.1439 1594.4828 1612.4937 1625.7668 1631.2673 1631.6279 1634.9078 1635.8775 1637.4302 1641.5489 1642.4424 1644.2136 1644.6013 1647.0072 1650.5162 1654.7374 1663.3779 1663.4096 1675.0097 1690.6518 1701.6946 1738.7180 1770.8694 1782.9437 1793.0031 1817.2055 1827.0567 1837.9857 1963.2659 2035.5820 3181.6768 3184.5738 3193.6312 3194.6921 3200.2911 3205.6935 3211.9346 3223.4444 3228.1438 3231.5141 3234.8715 3245.4685 3247.4435 3259.0527 3259.3196 3260.2325 3273.6916 3276.6076 3277.0590 3282.8324 3297.0466 3298.1543 3310.9653 3312.3800 3326.8991 3336.6742 3384.9415 3393.5625 3416.5588 3419.2654 3426.7678
5.0402 1.4067 2.1380 3.3417 2.7365 3.8109 4.0464 4.5291 3.8257 4.3958 4.0836 5.1550 3.3910 3.9947 1.6470 4.7332 5.8973 5.3560 5.1559 1.0673 4.5981 3.8804 2.8433 4.0476 1.6417 2.0783 1.7374 3.5591 1.8967 1.6268 2.8412 1.2656 2.3074 3.5130 2.8843 5.1531 4.1377 3.9941 4.8739 5.6645 5.4947 4.5410 3.8630 5.1574 6.0091 5.3928 3.5330 3.1597 4.3114 3.6586 4.4307 2.5601 4.8223 5.7349 3.5147 5.8138 5.1868 6.8850 4.6145 6.8701 5.8380 6.2898 5.7661 4.3420 1.7575 2.0296 5.1760 6.3378 4.3299 1.5132 8.6164 5.2202 5.9080 3.8905 1.2858 1.7388 2.8369 1.8142 1.3709 2.0126 1.2890 3.8034 3.9455 1.3915 1.3574 3.1310 1.3481 1.5148 1.7874 2.9369 2.6098 4.0405 1.4992 1.5119 2.4240 2.7444 4.5106 2.0728 1.9952 2.4815 1.9154 1.8410 3.4687 1.7620 2.9428 1.5261 2.7944 1.2693 2.4270 1.2143 3.6528 2.4618 3.3067 2.2494 3.3178 2.4869 1.6414 1.7301 1.6441 2.9953 1.4601 1.1915 1.5999 1.6658 3.8365 1.8646 1.3861 2.0742 1.7144 1.4875 3.0032 1.4280 1.4593 1.8697 2.9863 2.2116 1.6086 1.0751 1.0525 1.1923 1.0778 1.0490 1.1358 1.0912 1.0554 1.0464 1.1288 1.0481 1.0484 1.1017 1.0873 1.0634 1.0863 2.7215 2.5717 9.2448 6.3936 6.6360 9.7069 6.5666 5.6079 9.7372 12.8317 12.9405 1.0382 1.0421 1.0705 1.0397 1.0342 1.0451 1.0446 1.0722 1.0670 1.1000 1.0954 1.0954 1.0965 1.1070 1.1030 1.0897 1.0972 1.0932 1.0958 1.1041 1.1020 1.1022 1.1015 1.1053 1.0905 1.0908 1.0912 1.0897 1.0951 1.0952 1.0936
0.0006 0.0004 0.0008 0.0019 0.0017 0.0031 0.0044 0.0056 0.0059 0.0076 0.0144 0.0196 0.0150 0.0218 0.0095 0.0375 0.0633 0.0665 0.0822 0.0204 0.0940 0.0885 0.0715 0.1046 0.0466 0.0608 0.0529 0.1336 0.0755 0.0672 0.1272 0.0601 0.1212 0.1980 0.1717 0.3330 0.2879 0.2934 0.4007 0.5045 0.5162 0.4758 0.4257 0.5840 0.7229 0.6865 0.4614 0.4692 0.6641 0.5769 0.8238 0.5290 1.0166 1.2552 0.8057 1.4098 1.2944 1.8356 1.3092 1.9887 1.8827 2.2725 2.1137 1.6021 0.6646 0.7811 2.0689 2.6159 1.8244 0.6592 3.8559 2.3758 2.7787 1.8394 0.6350 0.8801 1.4378 0.9591 0.7422 1.1135 0.7333 2.2794 2.4289 0.9232 0.9179 2.1308 0.9420 1.0738 1.2853 2.1330 1.9115 3.1076 1.2024 1.2224 1.9630 2.2510 3.7614 1.7518 1.7007 2.1490 1.6690 1.6129 3.1438 1.6334 2.7391 1.4396 2.7361 1.2543 2.4084 1.2130 3.7486 2.5630 3.4516 2.3789 3.6343 2.7494 1.8411 2.0125 1.9627 3.5862 1.7723 1.4674 2.0127 2.0995 5.1198 2.5199 1.9202 2.9379 2.4472 2.1316 4.3161 2.0593 2.1198 2.7285 4.4154 3.3128 2.4643 1.6743 1.6502 1.8702 1.6974 1.6540 1.7942 1.7324 1.6775 1.6667 1.7988 1.6750 1.6827 1.7773 1.7725 1.7336 1.7957 4.5831 4.3877 16.4668 11.8132 12.4289 18.3863 12.7761 11.0295 19.3806 29.1402 31.5920 6.1923 6.2266 6.4330 6.2522 6.2407 6.3276 6.3494 6.5641 6.5510 6.7682 6.7537 6.7977 6.8132 6.9273 6.9034 6.8241 6.9278 6.9150 6.9333 7.0106 7.0578 7.0642 7.1147 7.1454 7.1113 7.1550 7.3661 7.3937 7.5314 7.5442 7.5663
0.4869 0.7750 0.6026 2.0859 0.4737 0.5254 0.8604 0.2601 0.5621 1.2031 0.3691 0.3675 4.8272 0.6179 0.1715 1.6309 5.2990 1.6072 2.7300 0.7309 2.1393 1.7738 2.2203 1.3618 2.1561 5.0987 0.7244 8.6729 1.0483 1.4826 2.4714 0.8076 2.4051 3.3252 1.0690 12.8043 5.6975 7.6921 1.7238 2.7949 2.1760 6.7601 14.5789 4.0687 0.9817 6.7648 7.3033 2.2954 8.5895 8.4105 41.0439 9.6473 1.8609 16.2765 1.7090 28.8995 15.6717 14.5263 4.6187 3.2949 5.7959 11.0723 23.4327 2.9254 0.6392 5.0503 9.9124 50.7715 5.2720 10.4804 26.0603 32.3987 52.4987 24.9166 3.4388 15.9244 47.5134 39.0593 15.0849 9.3785 4.6716 6.1447 12.1362 1.8322 4.5682 13.7219 0.4405 0.0037 9.3559 9.6904 1.7801 12.0557 15.7113 2.8904 31.2049 121.2348 82.6675 17.9120 19.1625 23.0644 6.9550 3.9438 75.4338 0.6613 2.0600 11.4996 57.2982 2.7962 5.0709 65.4723 27.7388 175.6543 2.9341 4.5021 0.3105 15.5696 9.7676 78.6210 93.7049 503.2131 3.6325 5.5229 7.9002 1.1902 158.7963 15.9357 60.2347 220.7993 319.9012 30.3654 384.5906 15.9383 66.7634 33.7044 44.1645 149.3001 129.1189 4.1194 4.6135 74.0108 5.0131 3.0765 34.3584 12.2962 4.5323 2.0996 9.0432 2.7206 2.9066 1.5978 16.1113 24.5998 52.5029 166.9058 495.6192 462.5174 12.5534 13.3339 281.0043 115.1998 7.4467 122.5337 1036.6745 43.1557 51.1036 90.8022 63.8515 37.1493 64.4818 63.0127 91.6906 7.3965 16.1430 42.9194 48.2294 61.0348 67.2148 61.3176 32.9658 29.4639 32.5075 47.8950 25.2457 80.3555 51.5094 16.2941 64.6378 24.4861 58.5572 44.8830 15.5554 22.7199 6.7093 2.4545 4.6702
1.1837 0.8304 1.7299 1.9014 0.7690 2.5663 1.8448 4.0258 1.5757 2.1477 0.9591 1.5567 3.2945 4.0287 0.3056 2.6219 2.1788 1.1115 2.2701 0.8484 1.1169 3.2074 1.7409 1.8493 3.1692 0.4178 1.2066 1.3656 0.8608 0.4993 1.0756 0.7207 0.4206 0.3604 1.7688 2.0803 0.9561 0.4499 3.3307 3.3218 0.9537 4.6462 1.1766 6.9177 2.9477 1.6110 0.9471 3.0514 1.7817 10.2791 3.8947 0.4520 7.9762 2.4230 3.6622 7.0193 3.8980 53.8286 6.0062 5.1606 4.7149 5.9965 50.0298 19.2687 0.7323 12.1037 4.4583 65.6121 6.7589 4.0712 4.9181 6.9859 12.7634 26.0755 3.1200 5.8545 10.3514 0.8936 4.2130 21.5493 2.9206 57.7426 27.3793 4.8119 2.4044 13.4795 0.5757 6.2582 1.8511 9.6739 2.8455 10.1038 4.1679 1.4578 13.1897 15.7447 1.7391 6.8814 2.1875 34.1313 10.8702 18.2789 33.5472 5.1687 12.9839 1.8088 19.6489 4.8997 15.6815 3.0751 83.3109 51.4529 51.0247 66.8462 23.2467 7.6406 3.1611 23.9298 29.1124 15.6637 4.1842 27.4400 73.0148 62.7333 196.7502 48.4418 15.5567 316.2373 156.9861 37.6121 112.0076 21.9979 44.1877 6.0564 38.3081 55.5790 100.6080 16.4438 13.6211 9.9856 18.4951 30.1492 28.5211 4.4821 45.2552 22.9429 12.1108 13.3385 28.0000 3.4680 8.8926 12.1589 27.7580 104.9717 14.2607 47.9358 17.3555 6.9090 921.0632 276.9862 131.2028 513.2643 69.5519 256.5593 64.5798 256.0713 125.5111 92.4278 119.0366 135.0404 136.0719 103.2073 107.4945 106.7720 112.8052 61.1610 82.1194 46.5062 74.2778 36.2737 51.4686 68.4287 97.1009 3.1078 13.1408 54.9636 168.7148 30.8034 113.8965 119.0425 89.7493 78.0118 58.2454 91.6709 64.3167
0.7394 0.7465 0.7462 0.7377 0.6304 0.6915 0.7445 0.7136 0.5940 0.6764 0.6925 0.7156 0.7164 0.4263 0.5844 0.3516 0.3517 0.6783 0.6858 0.7191 0.0710 0.3633 0.7132 0.5250 0.5300 0.6078 0.1984 0.5044 0.1360 0.3259 0.4028 0.4458 0.6255 0.3846 0.1582 0.5019 0.7263 0.6451 0.6140 0.0657 0.6676 0.2263 0.6815 0.6033 0.3375 0.4151 0.7486 0.3918 0.4979 0.3227 0.5054 0.4200 0.3402 0.2496 0.7286 0.2899 0.6977 0.3086 0.2274 0.5864 0.4603 0.4938 0.2368 0.2624 0.7073 0.4890 0.1592 0.5484 0.6979 0.6942 0.5395 0.4064 0.1417 0.6533 0.4868 0.7499 0.2197 0.6461 0.5404 0.2585 0.7473 0.1313 0.3750 0.7171 0.5673 0.1609 0.7070 0.7499 0.7482 0.4248 0.1606 0.6483 0.5106 0.6820 0.6123 0.6031 0.4330 0.6104 0.5358 0.3493 0.3286 0.3884 0.4587 0.6893 0.4710 0.7391 0.5878 0.7500 0.7456 0.6109 0.7144 0.5504 0.7219 0.4608 0.1563 0.4298 0.6654 0.4897 0.3301 0.6310 0.1505 0.7129 0.3483 0.3620 0.3364 0.6927 0.4308 0.4675 0.3346 0.3650 0.1650 0.4592 0.6120 0.4602 0.3219 0.6210 0.4042 0.5594 0.7496 0.5666 0.7335 0.7039 0.6607 0.5471 0.6735 0.7465 0.7496 0.6018 0.7499 0.6804 0.5136 0.4740 0.7370 0.3782 0.3053 0.6720 0.4231 0.6901 0.2645 0.4588 0.4748 0.1858 0.5455 0.2017 0.0579 0.1023 0.1431 0.1350 0.0236 0.0816 0.0927 0.3871 0.0594 0.6240 0.7164 0.3976 0.7252 0.7499 0.7498 0.7052 0.6259 0.4655 0.7448 0.3143 0.4999 0.7309 0.4746 0.7493 0.3689 0.2950 0.3460 0.5063 0.1552 0.1641 0.2148
0.8502 0.8548 0.8546 0.8491 0.7733 0.8176 0.8535 0.8328 0.7453 0.8070 0.8183 0.8342 0.8348 0.5978 0.7377 0.5202 0.5204 0.8084 0.8136 0.8366 0.1325 0.5330 0.8326 0.6885 0.6928 0.7561 0.3311 0.6705 0.2395 0.4916 0.5743 0.6167 0.7696 0.5555 0.2733 0.6684 0.8415 0.7843 0.7608 0.1232 0.8006 0.3691 0.8106 0.7526 0.5046 0.5867 0.8562 0.5630 0.6648 0.4879 0.6715 0.5915 0.5077 0.3995 0.8430 0.4495 0.8220 0.4717 0.3705 0.7393 0.6304 0.6612 0.3830 0.4157 0.8285 0.6568 0.2747 0.7084 0.8221 0.8195 0.7009 0.5780 0.2483 0.7903 0.6548 0.8571 0.3602 0.7850 0.7016 0.4108 0.8554 0.2321 0.5455 0.8353 0.7239 0.2773 0.8284 0.8571 0.8560 0.5963 0.2767 0.7866 0.6760 0.8110 0.7595 0.7524 0.6043 0.7580 0.6977 0.5177 0.4947 0.5595 0.6289 0.8161 0.6404 0.8500 0.7404 0.8571 0.8542 0.7584 0.8334 0.7100 0.8385 0.6308 0.2703 0.6012 0.7991 0.6575 0.4963 0.7738 0.2616 0.8324 0.5167 0.5316 0.5034 0.8184 0.6022 0.6372 0.5014 0.5348 0.2833 0.6294 0.7593 0.6303 0.4870 0.7662 0.5757 0.7175 0.8569 0.7233 0.8463 0.8262 0.7957 0.7072 0.8049 0.8549 0.8569 0.7514 0.8571 0.8098 0.6786 0.6432 0.8486 0.5488 0.4677 0.8038 0.5946 0.8167 0.4183 0.6290 0.6438 0.3134 0.7059 0.3357 0.1095 0.1857 0.2504 0.2379 0.0460 0.1509 0.1696 0.5581 0.1121 0.7685 0.8348 0.5690 0.8407 0.8571 0.8570 0.8271 0.7699 0.6353 0.8537 0.4783 0.6665 0.8445 0.6437 0.8567 0.5390 0.4556 0.5141 0.6722 0.2688 0.2820 0.3536
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
6 6 6 6 6 6 7 7 6 6 6 6 6 6 6 6 8 6 6 6 8 7 6 8 6 6 6 6 6 6 8 6 7 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
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 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 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
9357.2791 34750.3913 40397.3850
0.99999 0.00006 -0.00351 -0.00008 0.99999 -0.00491 0.00351 0.00491 0.99998
1
0.00926 0.00249 0.00214
0.19287 0.05193 0.04467
20.30 31.96 35.92 44.21 47.29 53.61 61.90 65.65 73.55 78.12 111.25 115.65 124.56 138.58 142.73 166.85 194.23 208.83 236.70 258.93 268.04 283.00 297.23 301.31 315.95 320.56 326.99 363.13 373.86 381.04 396.65 408.43 429.61 445.04 457.40 476.50 494.48 508.06 537.44 559.42 574.53 606.73 622.23 630.75 650.14 668.78 677.39 722.28 735.67 744.33 808.25 852.06 860.62 876.92 897.44 923.02 936.37 967.83 998.42 1008.49 1064.46 1126.68 1134.86 1138.60 1152.64 1162.85 1185.07 1204.24 1216.72 1237.19 1253.92 1264.54 1285.50 1288.84 1317.27 1333.56 1334.42 1362.89 1379.21 1394.23 1413.74 1451.07 1470.70 1526.79 1541.35 1546.30 1566.82 1578.20 1589.51 1597.42 1604.20 1643.85 1678.66 1685.43 1686.79 1697.59 1711.68 1723.17 1730.57 1744.32 1749.71 1754.50 1784.46 1804.70 1808.39 1820.55 1854.77 1863.30 1867.21 1873.47 1898.86 1912.58 1915.06 1927.62 1961.80 1970.88 1985.18 2021.63 2047.98 2050.99 2065.10 2080.19 2102.38 2104.31 2165.37 2179.05 2206.18 2230.78 2239.46 2243.83 2247.09 2250.93 2259.16 2264.36 2279.23 2294.11 2320.02 2339.12 2347.03 2347.55 2352.27 2353.66 2355.90 2361.82 2363.11 2365.66 2366.21 2369.68 2374.72 2380.80 2393.23 2393.28 2409.97 2432.47 2448.36 2501.63 2547.89 2565.26 2579.73 2614.55 2628.73 2644.45 2824.70 2928.75 4577.72 4581.89 4594.92 4596.45 4604.51 4612.28 4621.26 4637.82 4644.58 4649.43 4654.26 4669.51 4672.35 4689.05 4689.43 4690.75 4710.11 4714.31 4714.96 4723.26 4743.71 4745.31 4763.74 4765.78 4786.67 4800.73 4870.18 4882.58 4915.67 4919.56 4930.35
0.587621
0.621364
0.622308
0.517763
-1595.055922
-1595.022179
-1595.021234
-1595.125780
3.506490D-04
MUNgauss
RevisionA2.1
retrievium
07-Jun-2021
DUDE CCCc1c(c(n(n1)c2ccc(cc2C)C)[O-])C3=C(C(=O)N(C3=O)c4ccc(cc4)OC)N(C)CC C35621536
RHF
6-31G(d)
(6D,10F)
C1
487.234531
|X|Y|Z|
134.393472 67.014493 35.229356
68.205156
22
|36.858105|
|12.462087|36.858105|
|7.489190|12.437189|36.858105|
|4.888940|7.501669|12.630569|36.858105|
|3.802062|5.141268|7.220776|13.410743|36.858105|
|3.123061|4.079815|5.089374|8.418191|13.363757|36.858105|
|3.306329|4.439977|5.337711|8.949029|8.629018|13.787209|53.358707|
|4.250683|6.217406|7.896475|14.744834|8.436249|8.276256|18.764843|53.358707|
|2.789660|3.546629|3.966933|5.509796|5.314408|7.644023|18.464923|10.744472|36.858105|
|2.373461|2.887862|3.266912|4.282847|4.427914|6.282914|10.739199|7.310055|13.700673|36.858105|
|2.082633|2.463596|2.692992|3.319110|3.358972|4.345252|7.029648|5.490584|7.889894|13.784659|36.858105|
|2.057951|2.421468|2.554620|3.063483|2.989507|3.693512|6.152322|5.130507|6.777456|7.913155|13.736976|36.858105|
|2.314973|2.778095|2.857587|3.444361|3.236584|3.945146|7.016964|6.017500|7.951355|6.960047|8.030098|13.735132|36.858105|
|2.738980|3.439753|3.571970|4.554498|4.149926|5.204650|10.608643|8.682993|13.615210|7.920390|6.837221|7.806247|13.700484|36.858105|
|3.148292|4.056270|3.887167|4.731896|4.053339|4.609302|8.822288|8.832097|7.472002|4.999979|4.435123|5.007288|7.605957|12.608172|36.858105|
|1.792351|2.054014|2.136659|2.469699|2.417501|2.866269|4.528507|3.973200|4.407486|5.013554|7.536656|12.601421|7.545688|4.984462|3.792391|36.858105|
|2.614084|3.251525|3.860085|5.475662|7.849249|15.484692|11.219542|7.466679|6.519799|6.359927|4.505896|3.689096|3.743785|4.603770|3.934407|2.901630|73.516695|
|3.512756|4.380907|5.759723|7.313523|13.176571|7.522516|7.194847|7.081417|3.858518|3.452388|2.765867|2.481502|2.628916|3.192993|3.162268|2.076850|11.043090|36.858105|
|2.868977|3.370362|4.216041|4.990613|7.486259|5.893378|5.766150|5.423491|3.338056|3.170522|2.593492|2.295162|2.363480|2.771315|2.673091|1.953424|10.205196|14.152614|36.858105|
|2.702917|3.043585|3.586605|3.893904|5.088151|4.172950|4.463280|4.336321|2.699989|2.563584|2.174877|1.969597|2.034523|2.340345|2.313534|1.712025|7.329915|8.215841|12.762110|36.858105|
|2.339835|2.566939|2.952544|3.149699|3.914627|3.417811|3.774557|3.644542|2.363460|2.292259|1.983615|1.799012|1.836894|2.072298|2.035454|1.585960|6.203933|5.488854|7.868847|15.972105|73.516695|
|3.111626|3.497956|3.992824|4.140302|5.136616|4.006967|4.447471|4.492846|2.663307|2.451677|2.089709|1.930072|2.033228|2.361963|2.410597|1.677334|6.690975|8.130016|8.226161|13.696480|14.778431|53.358707|
|3.827045|4.606486|5.454394|5.789528|7.395040|5.069815|5.569020|5.811236|3.167613|2.809890|2.343265|2.169268|2.328112|2.784415|2.888984|1.852327|7.822547|12.656521|8.325725|8.381471|9.905961|18.598451|36.858105|
|4.601834|5.629434|5.999066|5.816296|6.309809|4.519189|5.368647|5.896510|3.088740|2.672683|2.257031|2.135088|2.336104|2.809680|3.036544|1.828443|6.827284|7.835275|5.532729|5.584716|7.515165|11.364252|16.000639|73.516695|
|2.893055|3.100730|3.331785|3.303714|3.795401|3.131435|3.651622|3.729357|2.261751|2.091394|1.824254|1.710528|1.803671|2.061522|2.132754|1.509323|5.301369|5.120007|5.154844|7.638497|11.691438|18.306108|7.632082|11.765554|36.858105|
|2.851652|3.048305|3.100748|3.074726|3.424783|2.912802|3.480246|3.556575|2.185880|2.001024|1.763067|1.676359|1.784214|2.034307|2.143637|1.485310|4.938484|4.278551|4.082582|5.259697|8.322127|10.630462|6.190085|11.231064|13.681074|36.858105|
|2.543041|2.624242|2.612321|2.547549|2.753861|2.408215|2.949622|3.023304|1.895752|1.750749|1.567096|1.502226|1.593578|1.789977|1.889761|1.347804|4.119128|3.279722|3.191379|3.965371|6.718544|7.007092|4.321740|8.009903|7.922795|13.833192|36.858105|
|2.330371|2.353411|2.379939|2.296248|2.470356|2.169499|2.666882|2.737161|1.727258|1.614752|1.453173|1.388738|1.460567|1.626254|1.699051|1.254135|3.730551|2.938644|2.950440|3.711207|6.611697|6.167105|3.706383|6.626041|6.832799|7.929988|13.695728|36.858105|
|2.350332|2.374881|2.476794|2.384582|2.596639|2.253696|2.739531|2.811068|1.762758|1.660045|1.485999|1.407210|1.470361|1.639042|1.692594|1.267864|3.877366|3.169929|3.284888|4.317122|7.967172|6.993467|3.953455|6.725338|7.901435|6.881770|7.951459|13.770907|36.858105|
|2.596698|2.685055|2.892039|2.809457|3.146224|2.657376|3.156194|3.233070|1.992550|1.871777|1.652208|1.549438|1.618644|1.823773|1.871556|1.381969|4.545827|4.060001|4.298426|6.202446|11.166874|10.673516|5.264784|8.369278|13.801177|7.979104|6.907746|7.939416|13.703947|36.858105|
|2.085859|2.077223|2.070584|1.993163|2.110962|1.888371|2.357239|2.418683|1.549513|1.454794|1.323444|1.273105|1.336916|1.474080|1.542595|1.159687|3.261601|2.435186|2.439548|2.943876|5.300907|4.665828|2.951724|5.350775|4.600154|5.286679|8.178755|14.049924|7.855111|5.188321|73.516695|
|1.900384|1.873651|1.884682|1.808442|1.907313|1.716964|2.152560|2.208019|1.424787|1.349078|1.233457|1.184963|1.236754|1.354328|1.407141|1.085272|2.976269|2.183848|2.218782|2.650687|4.880289|4.039744|2.568189|4.584674|3.789621|3.990442|5.264247|8.024440|6.742386|4.520626|24.285645|36.858105|
|2.477748|2.857256|3.539072|4.196115|5.837025|5.398125|5.399536|4.892779|3.274238|3.286926|2.699331|2.330099|2.332486|2.674724|2.492110|1.993934|10.270826|7.586865|13.708319|7.745272|11.747151|7.198317|5.194024|7.050611|3.881907|3.204628|2.643497|2.509435|2.795149|3.493533|3.792499|1.982643|53.358707|
|2.515870|2.910381|3.719833|4.482208|5.897608|5.711883|5.953503|5.382059|3.627607|3.748306|3.017891|2.544314|2.513116|2.879906|2.612504|2.157136|10.391075|6.274140|7.855793|5.132905|8.024810|5.550615|4.312340|6.246706|3.158496|2.693948|2.277760|2.174745|2.395807|2.901537|3.349943|1.768263|17.894180|36.858105|
|2.139099|2.447687|2.888578|3.416819|4.535891|4.684118|4.804465|4.202525|3.072796|3.184613|2.680031|2.302322|2.266028|2.541778|2.340373|1.992451|9.996873|5.392799|7.880668|6.104826|10.544007|5.964494|4.160094|5.934005|3.446365|2.962677|2.491133|2.360361|2.582863|3.123840|3.616567|1.893353|17.752100|7.766104|36.858105|
|1.873353|2.088247|2.427417|2.759058|3.411677|3.496467|3.859645|3.462760|2.565058|2.715438|2.371159|2.049693|1.987724|2.172956|2.000572|1.816263|7.156170|3.897308|5.208203|4.647870|8.931711|4.753557|3.238404|4.803319|2.928441|2.533525|2.206256|2.147922|2.372156|2.795367|3.347968|1.788434|10.445249|6.080946|12.488025|36.858105|
|17.509274|8.757541|6.795343|4.518332|3.507119|2.941155|4.298037|5.538239|2.711813|2.336217|2.063625|2.038722|2.276550|2.660754|2.998553|1.784758|4.402669|3.206324|2.680788|2.500203|3.896103|3.803375|3.350230|6.790167|2.588118|2.510265|2.263244|2.113371|2.156841|2.375102|3.391824|1.764191|3.230530|2.464506|2.045938|1.814029|0.500000|
|17.528551|8.777180|6.777358|4.523643|3.732999|3.002331|4.159188|5.144177|2.566684|2.224643|1.951456|1.908056|2.113731|2.476662|2.777239|1.671043|4.528525|3.648062|3.006274|2.910846|4.473632|4.670318|4.166045|9.034590|3.247066|3.167245|2.825814|2.607254|2.648206|2.934828|4.109030|2.101464|3.482195|2.553510|2.190741|1.923356|0.301310|0.500000|
|17.520023|8.760835|5.455832|4.048226|3.271483|2.788550|4.043497|5.031457|2.578743|2.200153|1.961500|1.966495|2.225413|2.598359|3.048513|1.730247|4.230418|3.045822|2.538002|2.427643|3.786964|3.801728|3.348826|7.185550|2.663902|2.701072|2.459160|2.242693|2.219305|2.399973|3.623193|1.852505|3.011411|2.227469|1.950020|1.719248|0.301439|0.301589|0.500000|
|8.842021|17.555716|8.886805|6.890891|4.677496|4.006987|6.369891|9.264809|3.867074|3.066378|2.636710|2.645279|3.116756|3.914891|4.872481|2.229157|5.690973|3.822624|3.021623|2.698855|4.110011|4.099648|3.837876|7.958160|2.686567|2.667758|2.331427|2.098826|2.106028|2.351324|3.338369|1.703693|3.592092|2.733250|2.305132|1.978919|0.209779|0.172850|0.212044|0.500000|
|8.859037|17.577206|8.893007|6.917071|5.260068|4.163941|5.937853|7.705549|3.474766|2.825737|2.413253|2.375327|2.730213|3.384100|4.049984|2.017324|5.967592|4.649604|3.516035|3.240252|4.809006|5.253700|5.236119|12.497167|3.446054|3.495685|2.956735|2.577886|2.555539|2.890862|4.011466|2.000508|3.952712|2.861118|2.519779|2.124966|0.172814|0.211582|0.211544|0.303134|0.500000|
|6.927080|8.863190|17.584993|8.924767|6.896910|4.652074|6.094536|7.872709|3.411796|2.923994|2.435824|2.290341|2.508810|3.051076|3.250367|1.944034|6.533301|6.509295|4.736029|4.140807|5.947497|6.475763|6.633961|12.788971|3.904514|3.506249|2.909980|2.669413|2.829277|3.383178|4.059687|2.075501|5.200364|3.891865|3.035693|2.551791|0.171164|0.205312|0.140870|0.174284|0.211936|0.500000|
|6.857566|8.863351|17.509317|8.999201|5.767924|4.474884|6.633434|9.697446|3.812763|3.214760|2.681391|2.543359|2.816081|3.449298|3.660285|2.141187|6.217365|4.694676|3.706473|3.161320|4.759791|4.612696|4.308417|8.049850|2.888576|2.674762|2.309025|2.146545|2.249718|2.592603|3.364429|1.747857|4.463266|3.596995|2.688380|2.314593|0.203790|0.167762|0.140374|0.213977|0.174278|0.303331|0.500000|
|2.323609|2.802715|3.267076|4.301815|4.732468|6.878817|9.934604|6.852858|8.975578|17.783612|8.929572|5.640259|5.002621|5.654241|4.082164|4.088377|13.469984|3.751875|3.552303|2.796072|4.451563|3.543892|2.951087|4.859012|2.190707|2.063008|1.795744|1.665619|1.729509|1.967488|2.654271|1.388389|5.226438|4.552686|3.731729|3.154244|0.063588|0.061390|0.059275|0.080551|0.076236|0.083092|0.089330|0.500000|
|1.892158|2.198263|2.411315|2.907286|2.996496|3.775222|5.710614|4.615877|5.632594|8.956509|17.678816|8.902724|5.674699|4.930690|3.545890|6.963998|7.199403|2.547766|2.451477|2.071868|3.404857|2.676274|2.165301|3.675786|1.725218|1.659889|1.483952|1.386148|1.422723|1.577454|2.251215|1.186490|3.551861|2.931161|2.637833|2.389490|0.052286|0.049722|0.049545|0.064492|0.059853|0.061634|0.067066|0.216139|0.500000|
|2.228243|2.629943|2.625691|3.053564|2.838354|3.319615|5.683139|5.183899|5.658229|4.993269|5.686564|8.950882|17.668510|8.968791|7.148968|7.027460|5.598501|2.358911|2.125256|1.864173|3.009101|2.560629|2.140489|3.868092|1.692213|1.689841|1.523241|1.396252|1.396863|1.524294|2.287003|1.190671|2.832783|2.214470|2.025850|1.794775|0.060890|0.056283|0.060433|0.082690|0.072019|0.064304|0.071959|0.108304|0.124486|0.500000|
|3.587063|4.677795|4.367365|5.069520|4.036296|4.321655|8.264578|9.741933|6.378868|4.462433|3.942987|4.339109|6.080645|8.828669|17.601306|3.408514|6.381313|3.138452|2.629229|2.281788|3.562766|3.260176|2.890787|5.469765|2.124646|2.122461|1.876965|1.697319|1.697269|1.876384|2.740780|1.410720|3.322319|2.589455|2.247915|1.936228|0.096318|0.085336|0.096088|0.167414|0.123473|0.098057|0.117099|0.104598|0.089768|0.162525|0.500000|
|3.363258|4.489581|4.225479|5.293625|4.609793|5.174437|9.456467|9.361771|6.887460|4.654969|3.977704|4.235207|5.766859|8.857928|17.593287|3.290281|7.697832|3.571101|2.945900|2.552823|3.942678|3.678273|3.305256|6.271806|2.376453|2.413275|2.100260|1.861473|1.843365|2.048708|2.982950|1.515961|3.643027|2.738426|2.509479|2.108068|0.086260|0.083084|0.090360|0.145939|0.131265|0.098630|0.105277|0.110293|0.090582|0.148750|0.304504|0.500000|
|2.815153|3.465278|3.241332|3.751178|3.321860|3.715758|6.517731|6.458382|5.578407|4.205940|4.014099|4.803564|7.356874|8.894508|17.537592|3.857537|5.909797|2.713955|2.346595|2.074627|3.287992|2.944631|2.536587|4.757347|1.949350|1.981016|1.770782|1.594817|1.577328|1.723628|2.598526|1.335616|2.998508|2.286992|2.101522|1.822551|0.074698|0.069434|0.077588|0.113988|0.097177|0.077348|0.085607|0.096708|0.091219|0.229139|0.300037|0.300430|0.500000|
|1.759902|1.995158|2.078062|2.362887|2.282150|2.649700|4.191155|3.789658|3.957381|4.446667|6.251527|8.810979|6.220607|4.407426|3.475129|17.504991|4.698239|1.967415|1.853166|1.628855|2.689377|2.173144|1.759774|3.093216|1.440981|1.413059|1.287113|1.204010|1.220499|1.327905|1.983509|1.048261|2.581404|2.071746|1.876877|1.727548|0.049171|0.045487|0.047171|0.060284|0.053831|0.052489|0.058660|0.103692|0.167608|0.167070|0.090183|0.083259|0.097653|0.500000|
|1.751981|1.999292|2.041081|2.332870|2.271629|2.654012|4.172468|3.726700|3.946382|4.196913|5.631189|8.824308|7.094082|4.692387|3.793216|17.547915|4.750553|1.967077|1.842582|1.633529|2.692806|2.197980|1.781551|3.155258|1.464921|1.454496|1.325811|1.230174|1.235906|1.339736|2.029951|1.066763|2.530314|1.981018|1.860652|1.694862|0.048241|0.045288|0.047436|0.060526|0.054928|0.051629|0.056445|0.096718|0.142511|0.214772|0.093596|0.091339|0.112450|0.302162|0.500000|
|1.669100|1.901256|1.992273|2.301276|2.301338|2.736140|4.172701|3.620917|3.939152|4.691113|7.057260|8.827068|5.648811|4.176748|3.255931|17.547728|5.059343|2.007696|1.917369|1.684958|2.795789|2.226471|1.786821|3.108675|1.473510|1.446716|1.315085|1.227376|1.243040|1.353880|2.019664|1.065531|2.696036|2.136256|2.010176|1.849975|0.046079|0.043621|0.044687|0.056545|0.052149|0.050962|0.055278|0.111321|0.210602|0.144006|0.081599|0.081255|0.090998|0.302169|0.301694|0.500000|
|2.991691|3.298588|3.288583|3.333746|3.721193|3.183608|3.804763|3.869433|2.376203|2.144906|1.881900|1.797458|1.931522|2.222563|2.369848|1.582443|5.365139|4.534818|4.125411|4.952072|7.549282|9.759805|6.624632|12.887752|8.919597|17.768357|8.960754|5.647947|4.960543|5.671531|7.603011|3.334894|4.371086|2.720365|2.995030|2.509270|0.072172|0.090451|0.079289|0.080563|0.108529|0.100910|0.077432|0.060917|0.048827|0.050824|0.064611|0.075442|0.060736|0.041584|0.043191|0.042677|0.500000|
|2.434777|2.504382|2.434268|2.379823|2.534388|2.256651|2.805161|2.872545|1.823788|1.679923|1.515449|1.465134|1.560245|1.744102|1.856993|1.320541|3.868070|2.920211|2.805527|3.336378|5.651076|5.669249|3.727801|7.112616|5.631261|8.913490|17.733812|8.955389|5.666555|4.971414|13.458307|4.872456|3.219959|2.070016|2.259857|2.010377|0.060072|0.074160|0.066644|0.062590|0.078877|0.073795|0.059991|0.047470|0.039812|0.041709|0.051071|0.057394|0.048787|0.034987|0.036286|0.035757|0.214840|0.500000|
|2.158580|2.155256|2.255140|2.163425|2.335494|2.049963|2.511635|2.576453|1.631360|1.548901|1.395280|1.321232|1.373164|1.519232|1.560508|1.197421|3.542522|2.799693|2.937415|3.748511|7.134156|5.693923|3.341277|5.669944|5.652371|4.960111|5.637009|8.870545|17.757552|8.961195|12.452132|7.460831|3.512137|2.244545|2.396519|2.257019|0.055807|0.067299|0.056720|0.053527|0.063421|0.071106|0.057843|0.044893|0.037298|0.036294|0.043579|0.046782|0.040533|0.032135|0.032395|0.032676|0.107713|0.124175|0.500000|
|2.519657|2.600991|2.878584|2.799190|3.153646|2.661766|3.146926|3.217455|1.987225|1.885986|1.661935|1.546984|1.604054|1.802329|1.827898|1.380334|4.568066|4.097384|4.545692|6.633224|12.804343|9.799027|4.954976|7.581357|8.963905|5.667771|4.973835|5.657348|8.933461|17.765642|7.443956|3.917775|5.161381|3.139355|3.314842|3.026807|0.065113|0.078827|0.063977|0.063502|0.076079|0.094179|0.072863|0.055583|0.044301|0.041788|0.051074|0.055076|0.046610|0.036967|0.036979|0.037644|0.124593|0.107902|0.217446|0.500000|
|1.979834|1.925178|1.940974|1.837052|1.921368|1.715286|2.158689|2.233363|1.424746|1.347494|1.230222|1.181356|1.233760|1.352942|1.406675|1.081161|2.951088|2.197224|2.222773|2.639460|4.826458|4.031647|2.583678|4.627062|3.740631|3.796829|4.768357|7.045076|6.749293|4.589187|16.449306|17.546781|2.703824|1.786963|1.870945|1.770859|0.051255|0.061432|0.053416|0.048375|0.056639|0.059822|0.050247|0.038540|0.032856|0.032981|0.039418|0.041958|0.036997|0.029100|0.029470|0.029429|0.088271|0.119955|0.224481|0.113310|0.500000|
|1.796700|1.789401|1.823119|1.768845|1.886143|1.708303|2.127002|2.163310|1.410777|1.345325|1.230609|1.176881|1.221443|1.334096|1.374760|1.078966|2.987993|2.173570|2.251364|2.719628|5.143314|4.033901|2.517841|4.398130|3.741585|3.799783|4.768331|7.045653|6.752884|4.586541|16.449216|17.547514|2.766981|1.799347|1.959603|1.871023|0.046601|0.054834|0.048353|0.045368|0.052841|0.055710|0.047114|0.038649|0.033012|0.032575|0.038156|0.041061|0.036212|0.028932|0.029397|0.029530|0.088314|0.119929|0.224871|0.113306|0.299235|0.500000|
|1.771412|1.740081|1.733659|1.665484|1.743391|1.584718|2.003284|2.053496|1.336504|1.266706|1.165176|1.124622|1.173920|1.278959|1.331588|1.034937|2.751818|1.965269|1.984851|2.321454|4.249923|3.504451|2.281154|4.109387|3.179673|3.411499|4.411593|5.876189|4.908379|3.619570|17.013003|17.626729|2.436717|1.611949|1.722339|1.633416|0.045811|0.053975|0.048416|0.044305|0.051531|0.052468|0.044863|0.036066|0.031161|0.031525|0.037059|0.039736|0.035309|0.027786|0.028340|0.028232|0.082118|0.121066|0.145892|0.089083|0.299976|0.299953|0.500000|
|2.504017|2.958817|3.751729|4.798314|6.360811|7.143209|7.225346|6.075169|4.416745|4.728102|3.636552|2.961522|2.891074|3.341100|2.925494|2.454479|13.648464|5.892176|6.520317|4.377964|6.810160|4.994678|4.032127|6.022636|2.888176|2.541910|2.156228|2.033076|2.195779|2.612455|3.157972|1.658966|12.248396|17.593307|6.957469|5.323988|0.068151|0.069229|0.061950|0.078918|0.080716|0.104269|0.100906|0.170296|0.097547|0.069354|0.079533|0.084594|0.070352|0.064976|0.061868|0.067533|0.072740|0.055149|0.056948|0.076650|0.046362|0.046678|0.042314|0.500000|
|2.240722|2.526790|3.135219|3.614683|4.421087|4.398879|4.903691|4.487097|3.148990|3.350676|2.800314|2.363823|2.295611|2.561659|2.317167|2.044567|8.220624|4.680482|5.790058|4.349955|7.294087|4.732657|3.536905|5.269531|2.811925|2.413079|2.084073|2.021077|2.236571|2.663373|3.147701|1.682065|12.507462|17.549834|6.989124|6.717846|0.061617|0.063281|0.055645|0.066491|0.068714|0.090940|0.086123|0.112550|0.077451|0.056616|0.063885|0.066579|0.057206|0.054950|0.052036|0.056795|0.066922|0.052795|0.059111|0.080970|0.047272|0.047844|0.042725|0.299806|0.500000|
|2.814761|3.246494|4.350052|5.072062|6.349827|5.500794|6.028488|5.829309|3.574974|3.560635|2.874409|2.470442|2.481872|2.874498|2.658491|2.094709|9.020138|6.653613|7.440811|5.030281|7.656316|5.719401|4.592804|6.705677|3.247058|2.744422|2.319524|2.222798|2.462978|2.999072|3.415428|1.805079|12.485137|17.616077|5.648371|4.683455|0.077305|0.079758|0.067935|0.083424|0.086738|0.129131|0.119088|0.115860|0.076500|0.061124|0.074797|0.077185|0.064235|0.056416|0.053634|0.056929|0.076524|0.058337|0.064152|0.090785|0.051161|0.050663|0.045609|0.300403|0.302373|0.500000|
|2.113707|2.452216|2.875548|3.512385|4.673561|5.321889|5.355814|4.467728|3.491213|3.721824|3.088797|2.594777|2.522084|2.825767|2.537936|2.219315|12.708029|5.068740|6.469156|4.891080|8.128419|5.226851|3.851976|5.665034|3.072178|2.734905|2.313916|2.166240|2.321625|2.750637|3.356354|1.751440|12.385887|7.222031|17.543509|8.778095|0.056233|0.059258|0.053767|0.065199|0.070068|0.081662|0.074511|0.124518|0.084708|0.061841|0.066723|0.075385|0.063095|0.057474|0.057164|0.062582|0.078533|0.059230|0.059790|0.079428|0.047990|0.050004|0.044642|0.214278|0.177297|0.145559|0.500000|
|2.122726|2.420873|2.793769|3.257608|4.296915|4.325850|4.486337|3.974952|2.868498|2.901561|2.474300|2.170038|2.162643|2.427399|2.280496|1.889518|9.064348|5.349837|7.758089|7.028544|12.597895|6.691420|4.424447|6.255276|3.882959|3.339930|2.774626|2.603909|2.837309|3.453517|3.950358|2.047080|12.541648|5.697107|17.622370|8.954214|0.055753|0.060802|0.054147|0.062945|0.070506|0.082233|0.071080|0.091448|0.067119|0.054249|0.060565|0.068832|0.057301|0.049254|0.049568|0.052852|0.093781|0.069529|0.072192|0.099942|0.055609|0.059141|0.051512|0.145529|0.141885|0.128184|0.303761|0.500000|
|1.860977|2.045328|2.370580|2.623307|3.192697|3.139299|3.521032|3.244804|2.323172|2.413803|2.122784|1.864445|1.825795|1.997467|1.868983|1.663032|6.163319|3.762491|5.095197|4.959661|10.334597|4.956696|3.246338|4.798343|3.103127|2.627953|2.303658|2.283143|2.573426|3.052076|3.544378|1.909680|9.523772|5.402428|8.845041|17.567413|0.050052|0.053655|0.047408|0.053346|0.057825|0.070394|0.062823|0.076383|0.059075|0.046195|0.050675|0.054788|0.047453|0.044195|0.043368|0.046800|0.070806|0.057703|0.068684|0.094121|0.052663|0.055987|0.048124|0.125591|0.165838|0.123817|0.172822|0.214351|0.500000|
|1.838513|2.044088|2.393408|2.718017|3.291763|3.419292|3.855266|3.459376|2.596328|2.807560|2.461299|2.102979|2.014639|2.185778|1.987318|1.867771|6.925043|3.605390|4.593233|3.957100|7.340402|4.215255|2.961029|4.465283|2.615309|2.281639|2.004629|1.958266|2.156094|2.514260|3.079628|1.655197|9.260172|6.524779|8.729814|17.548010|0.049971|0.052115|0.046764|0.054196|0.057019|0.069240|0.064483|0.092027|0.069781|0.050328|0.053687|0.057436|0.050236|0.049668|0.048002|0.053006|0.062953|0.051056|0.057427|0.075808|0.045831|0.047852|0.042198|0.159755|0.229979|0.137019|0.208205|0.173518|0.300652|0.500000|
|1.725552|1.917314|2.184326|2.476031|3.007845|3.151573|3.545469|3.160912|2.409878|2.570482|2.289323|1.989519|1.917064|2.069184|1.903364|1.781821|6.554681|3.359578|4.257220|3.960147|7.673414|4.228125|2.882472|4.366580|2.682891|2.378939|2.098788|2.039864|2.221425|2.562167|3.213854|1.718422|7.596096|4.649438|8.838179|17.516376|0.046338|0.049024|0.044414|0.050859|0.054501|0.063171|0.057816|0.081968|0.064651|0.048306|0.050775|0.055649|0.048636|0.046868|0.046358|0.050849|0.065805|0.053661|0.058853|0.075728|0.046901|0.050111|0.043877|0.120998|0.138726|0.104096|0.211408|0.216276|0.299987|0.302294|0.500000|
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