Version2.0
2020-01-06T22:07:57Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
04-Nov-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC1=C([C@@H](C2=C(N1)C[C@@H](CC2=O)c3ccccc3OC)c4cccc(c4)[N+](=O)[O-])C(=O)OCCOC C02788535
RHF
6-31G(d)
(6D,7F)
CC1=C([C@@H](C2=C(N1)C[C@@H](CC2=O)c3ccccc3OC)c4cccc(c4)[N+](=O)[O-])C(=O)OCCOC
C01[X(C27H28N2O7)]
186
C1
596
COCCOC(=O)C1=C(C)NC2=C([C@H]1c1cccc(c1)[N+](=O)[O-])C(=O)C[C@H](C2)c1ccccc1OC
COCCOC(=O)C1=C(C)NC2=C([C@H]1c1cccc(c1)[N+](=O)[O-])C(=O)C[C@H](C2)c1ccccc1OC
COCCOC(=O)C1=C(C)NC2=C([C@H]1c3cccc(c3)[N+]([O-])=O)C(=O)C[C@H](C2)c4ccccc4OC
InChIKey=VNRNSLHGKLQQCG-BVZFJXPGSA-N
InChI=1S/C27H28N2O7/c1-16-24(27(31)36-12-11-34-2)25(17-7-6-8-19(13-17)29(32)33)26-21(28-16)14-18(15-22(26)30)20-9-4-5-10-23(20)35-3/h4-10,13,18,25,28H,11-12,14-15H2,1-3H3/t18-,25-/m0/s1
InChI=1/C27H28N2O7/c1-16-24(27(31)36-12-11-34-2)25(17-7-6-8-19(13-17)29(32)33)26-21(28-16)14-18(15-22(26)30)20-9-4-5-10-23(20)35-3/h4-10,13,18,25,28H,11-12,14-15H2,1-3H3/t18-,25-/m0/s1
CC1=C([C@@H](C2=C(N1)C[C@@H](CC2=O)c3ccccc3OC)c4cccc(c4)[N+](=O)[O-])C(=O)OCCOC
C01[X(C27H28N2O7)]
186
C01
596
COCCOC(=O)C1=C(C)NC2=C([C@H]1c1cccc(c1)[N+](=O)[O-])C(=O)C[C@H](C2)c1ccccc1OC
COCCOC(=O)C1=C(C)NC2=C([C@H]1c1cccc(c1)N(O)O)C(=O)C[C@H](C2)c1ccccc1OC
COCCOC(=O)C1=C(C)NC2=C([C@H]1c3cccc(c3)N(O)O)C(=O)C[C@H](C2)c4ccccc4OC
InChIKey=YMJUXHCJCIETQA-BVZFJXPGSA-N
InChI=1S/C27H30N2O7/c1-16-24(27(31)36-12-11-34-2)25(17-7-6-8-19(13-17)29(32)33)26-21(28-16)14-18(15-22(26)30)20-9-4-5-10-23(20)35-3/h4-10,13,18,25,28,32-33H,11-12,14-15H2,1-3H3/t18-,25-/m0/s1
InChI=1/C27H30N2O7/c1-16-24(27(31)36-12-11-34-2)25(17-7-6-8-19(13-17)29(32)33)26-21(28-16)14-18(15-22(26)30)20-9-4-5-10-23(20)35-3/h4-10,13,18,25,28,32-33H,11-12,14-15H2,1-3H3/t18-,25-/m0/s1
3830.2380147146
-1671.5635758
1-A
22576.3264
130
466
596
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10.59467
-4.6231 -11.9392 6.5228
14.3689
|XX|YY|ZZ|XY|XZ|YZ|
-172.5232 -236.9933 -201.7576 -23.4261 4.9523 4.5047
|XX|YY|ZZ|XY|XZ|YZ|
31.2349 -33.2353 2.0004 -23.4261 4.9523 4.5047
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
27.9386 -301.9719 54.5286 -39.3760 -187.6746 92.3528 -49.9971 -19.7055 54.2800 -3.6931
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-16933.2203 -8869.2997 -2030.1378 -543.9558 -91.8076 -1116.6527 -79.2086 -135.0779 40.3613 -4731.3458 -3344.4213 -1692.8947 -169.1566 73.5816 19.8131
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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|
11.9202 14.8426 20.0904 25.1568 35.0554 37.2770 42.5877 57.8391 64.1928 72.3980 80.1912 83.8181 91.4119 98.0143 104.7104 122.2366 124.2295 152.0880 165.2611 181.2123 182.8204 194.4488 207.1070 219.2303 232.1715 248.0228 254.2260 274.5633 302.3712 309.0169 320.5266 335.7393 341.7983 347.6333 353.8938 365.3050 395.1283 406.8854 445.1734 445.4300 452.3331 468.8253 476.5492 519.3475 532.6636 548.9670 570.7940 580.6158 587.1393 601.2652 612.6106 625.9854 640.7686 646.4737 659.2331 660.4635 703.3518 723.0149 741.8006 748.8085 775.3000 785.0369 828.7055 841.0647 853.0482 855.8262 869.9688 883.1079 914.5721 916.7458 924.0686 949.1289 962.5971 966.3256 975.1530 983.8628 995.1004 1014.8406 1050.3173 1065.4442 1074.7172 1090.1992 1093.8095 1102.5009 1109.1095 1119.9344 1134.2806 1149.2194 1152.5165 1167.3229 1173.4114 1175.3347 1192.9207 1202.1288 1208.5208 1221.6371 1226.8384 1233.0553 1240.4824 1241.9973 1244.6606 1269.5585 1285.1596 1292.4294 1293.5981 1299.7641 1302.0123 1320.8015 1325.8284 1333.6077 1335.4184 1349.7796 1359.8563 1363.0849 1386.4449 1394.7386 1405.4934 1415.4788 1432.6106 1433.2022 1435.1481 1449.9554 1468.0158 1484.1463 1493.2463 1505.7340 1525.5553 1554.1827 1562.8353 1572.8484 1598.6268 1606.8396 1614.5301 1617.2356 1623.7496 1630.0199 1637.0608 1637.2559 1640.9354 1645.4943 1646.5509 1651.0444 1653.1097 1655.6069 1658.7247 1660.5477 1662.1203 1673.3600 1676.4637 1783.5268 1788.1293 1797.0006 1809.0713 1843.8633 1864.8105 1878.4795 1962.5215 1970.7573 3172.2111 3185.3524 3193.9929 3200.6628 3202.1491 3211.9364 3214.9398 3228.8393 3244.9038 3246.7898 3261.1787 3270.0260 3277.1983 3287.4458 3289.6176 3309.1134 3325.2153 3326.9206 3363.6062 3366.8443 3380.6529 3385.7441 3397.2555 3407.6314 3414.1507 3440.0780 3447.3800 3879.6764
8.0014 4.8013 4.5916 5.5823 4.4493 4.5016 9.6141 5.8577 4.6723 6.4294 3.3110 2.2298 3.3395 3.7435 3.2400 2.9544 2.0447 3.9075 5.0324 3.9058 5.5850 3.7402 3.9902 3.3442 2.3945 3.1880 2.3677 1.7157 2.7352 2.2960 3.3045 4.4918 5.0413 4.3356 5.1150 3.2714 4.2765 4.6519 5.9179 1.7424 2.3757 2.6212 3.2830 4.7393 4.5537 4.1098 3.6732 3.5734 6.0878 4.7719 3.8672 4.3311 4.8162 4.3107 4.6612 4.5045 5.5308 3.7557 5.8084 3.0864 4.4923 3.7623 3.4342 4.4883 1.3247 4.9079 5.5331 6.7859 2.0800 4.9421 2.9152 3.4026 2.0011 1.8232 1.7998 2.3839 2.6343 5.0717 1.6003 1.3933 1.4070 3.9574 5.7981 1.9141 1.3124 1.3488 3.6783 3.0573 2.8278 2.7859 2.4092 1.8445 3.2099 1.6922 3.0190 2.2287 2.5652 3.8026 2.0448 2.0655 2.2615 2.0019 1.8027 2.2517 1.3511 1.6671 1.5169 1.5563 1.6403 3.5813 1.6164 2.2026 2.1161 1.7184 1.3438 1.2158 1.9288 2.6163 1.1328 2.1114 1.3997 1.5443 1.8362 1.4584 2.2290 2.0997 1.6693 1.4892 1.9645 1.2772 1.4939 2.6168 1.3538 1.3549 1.1965 1.0966 1.2115 1.4221 8.5753 1.0503 1.0693 1.0504 1.1230 1.0961 2.5085 1.1217 1.4547 1.1025 2.1759 5.6548 5.6420 6.1366 5.5783 4.2018 11.2640 9.2377 12.2401 12.3961 1.0483 1.0469 1.0689 1.0461 1.0702 1.0338 1.1048 1.1057 1.0838 1.1015 1.0953 1.0602 1.1074 1.0854 1.0959 1.0992 1.1099 1.1028 1.0876 1.0889 1.0931 1.0953 1.0944 1.0940 1.0937 1.0945 1.0932 1.0788
0.0007 0.0006 0.0011 0.0021 0.0032 0.0037 0.0103 0.0115 0.0113 0.0199 0.0125 0.0092 0.0164 0.0212 0.0209 0.0260 0.0186 0.0533 0.0810 0.0756 0.1100 0.0833 0.1008 0.0947 0.0760 0.1155 0.0902 0.0762 0.1473 0.1292 0.2000 0.2983 0.3470 0.3087 0.3774 0.2572 0.3934 0.4538 0.6910 0.2037 0.2864 0.3394 0.4393 0.7531 0.7612 0.7297 0.7051 0.7097 1.2365 1.0164 0.8551 1.0000 1.1651 1.0615 1.1935 1.1577 1.6121 1.1567 1.8831 1.0196 1.5910 1.3661 1.3896 1.8707 0.5680 2.1180 2.4673 3.1181 1.0250 2.4472 1.4666 1.8060 1.0924 1.0031 1.0084 1.3596 1.5369 3.0775 1.0402 0.9319 0.9575 2.7712 4.0872 1.3708 0.9512 0.9967 2.7883 2.3790 2.2131 2.2367 1.9544 1.5012 2.6913 1.4408 2.5979 1.9597 2.2748 3.4064 1.8539 1.8772 2.0642 1.9010 1.7543 2.2160 1.3321 1.6593 1.5151 1.5996 1.6988 3.7527 1.6983 2.3644 2.3055 1.8811 1.5219 1.3934 2.2449 3.0885 1.3699 2.5553 1.6985 1.9128 2.3314 1.8927 2.9283 2.8048 2.2890 2.1194 2.8270 1.8615 2.2493 3.9808 2.0793 2.0879 1.8587 1.7166 1.9130 2.2461 13.6046 1.6755 1.7080 1.6871 1.8081 1.7702 4.0665 1.8223 2.3678 1.8189 3.6031 10.5981 10.6288 11.6755 10.7563 8.4168 23.0787 19.2057 27.7757 28.3663 6.2152 6.2588 6.4247 6.3140 6.4654 6.2839 6.7276 6.7920 6.7239 6.8416 6.8633 6.6795 7.0077 6.9114 6.9873 7.0917 7.2304 7.1914 7.2499 7.2722 7.3603 7.3978 7.4419 7.4845 7.5113 7.6314 7.6547 9.5671
0.7839 0.0794 0.6328 0.1551 0.2150 0.4695 0.3868 2.7061 0.2020 0.3790 4.0842 2.4598 4.6111 2.3299 0.7752 3.8686 0.3714 1.5497 1.1179 3.9040 2.4700 2.0330 1.0310 3.9695 7.1538 1.9633 2.6714 4.3509 6.3919 2.5331 1.1300 2.8131 7.5001 1.6720 7.6161 1.4374 4.7219 2.6040 10.6472 44.5553 14.2770 16.3912 0.8909 2.4282 6.7677 5.6445 2.7898 5.4648 2.1943 33.0637 1.8805 4.4546 0.8230 5.4831 8.8686 2.1371 4.4845 8.6400 6.0672 26.8947 24.0603 17.9155 0.1405 34.5525 73.2541 8.8352 11.8371 52.6196 5.9613 10.1993 21.9221 13.5901 8.5397 13.0609 12.1594 15.8165 0.8534 17.8808 8.1115 2.6816 1.8465 41.3241 7.2834 6.5577 0.0870 0.0477 4.7695 12.5833 30.6202 13.5892 18.4775 21.1400 15.5013 5.9718 25.3023 24.7169 10.7617 181.6235 28.1351 18.3810 52.1176 5.5570 92.2801 105.6283 1.8136 11.7404 13.8874 2.9402 9.7515 15.0249 39.5232 202.3684 320.2680 76.7703 4.0752 23.2022 110.9473 285.2622 14.6534 125.0611 1.4468 39.8405 49.8711 28.8604 214.9249 65.0601 5.5969 36.6001 36.8186 0.6857 16.6405 49.9007 16.9718 45.1479 91.8290 2.5280 4.0576 1.7340 338.7277 6.7130 6.7354 6.1644 51.7421 11.4811 6.3245 31.5856 262.1759 0.5478 72.8579 55.0630 11.7205 94.7672 28.3984 2.9892 322.4148 178.9378 18.7819 717.6176 25.9396 92.5213 16.6236 36.3657 11.9709 54.9106 42.8139 88.2406 11.2178 25.6459 17.0057 29.2312 45.3050 2.0993 13.3349 41.4116 24.8232 35.1413 1.4679 10.7177 28.9007 16.1631 23.6886 12.8580 2.6124 0.9869 4.4051 68.7658
1.9165 2.0799 1.8193 2.0123 2.1570 1.2680 3.6708 1.9118 2.0468 0.8723 0.9300 1.2765 0.9507 0.8034 0.9577 0.3458 0.4521 1.4013 0.8909 1.3717 2.2949 0.8223 0.7303 1.4832 1.9676 3.9108 0.6482 0.4841 0.4214 0.3549 2.3832 1.1912 2.1912 1.7312 0.7679 0.5986 0.3539 1.5508 1.8841 5.2031 2.0139 1.3395 0.1985 4.9796 1.9631 1.5882 1.4000 0.3877 1.4539 1.5588 1.5480 1.3830 0.5270 0.7587 1.4227 1.8435 9.4694 1.0795 3.4443 1.2301 1.8985 3.2193 1.9936 3.8499 1.0282 6.0162 19.7514 4.6557 1.1123 15.9511 1.3980 3.2743 3.5310 3.2199 5.6985 15.8528 6.4131 1.7987 1.2618 0.6896 1.8717 5.4420 24.6852 3.5350 0.1873 0.2797 8.0592 11.4856 2.2729 5.8310 5.8748 3.3468 9.2077 0.6987 5.7617 8.3285 11.1921 3.5382 3.3636 5.8486 11.7934 2.0451 7.2967 9.3367 6.8911 1.0742 5.7657 6.5684 5.7629 11.7138 3.2892 4.0343 9.9223 1.7960 6.1734 4.5118 10.9208 9.3210 17.7147 7.8312 2.1470 1.7548 17.6296 8.2310 18.2467 12.8018 4.8238 2.3764 1.6871 9.6965 4.6906 4.9927 4.9132 7.8055 32.4560 21.6105 11.6580 5.7093 104.3721 20.3522 8.2484 18.0070 9.0543 11.5658 17.3773 5.6384 33.0039 13.6097 5.3538 28.6911 9.5859 28.2907 47.2139 18.2583 1.9062 89.2109 17.3591 47.5056 7.4933 179.4222 87.9708 152.5640 76.8255 100.5576 45.9325 69.0614 25.6567 78.5932 40.5556 78.6830 52.8775 27.3879 71.6963 78.0920 38.0642 80.1286 65.9890 38.7178 126.2745 75.7771 89.5510 165.4144 72.8300 91.4599 28.2009 77.7286
0.7491 0.7468 0.7457 0.7458 0.7452 0.7454 0.7454 0.6816 0.7498 0.6894 0.7492 0.6888 0.7361 0.4959 0.7366 0.6353 0.1650 0.6216 0.7023 0.4097 0.6177 0.2967 0.6945 0.4610 0.6905 0.5940 0.7176 0.5596 0.0910 0.3308 0.5214 0.7007 0.1466 0.7498 0.5052 0.6281 0.6929 0.0759 0.1498 0.5581 0.4593 0.5647 0.7491 0.2817 0.7331 0.0867 0.2622 0.2510 0.1364 0.4583 0.6137 0.5517 0.6997 0.1871 0.6086 0.6930 0.3994 0.7429 0.6091 0.7443 0.7500 0.3121 0.1192 0.5881 0.7425 0.1489 0.2329 0.5095 0.4042 0.1470 0.7448 0.4911 0.6271 0.6356 0.3865 0.1756 0.7356 0.3842 0.3674 0.7444 0.7482 0.1385 0.1407 0.2039 0.7080 0.7456 0.1508 0.1955 0.2970 0.5336 0.2858 0.6719 0.6865 0.6462 0.5628 0.3308 0.2821 0.7490 0.1717 0.6040 0.2471 0.5397 0.3689 0.7402 0.7492 0.7422 0.7205 0.2789 0.3659 0.0882 0.6023 0.7462 0.7453 0.6427 0.7498 0.7489 0.1927 0.7126 0.6570 0.2910 0.5155 0.4136 0.2111 0.3256 0.4024 0.5562 0.5627 0.7500 0.3221 0.5815 0.6382 0.2738 0.7014 0.7395 0.7211 0.7007 0.7015 0.6020 0.2193 0.7333 0.7448 0.7491 0.7384 0.7409 0.1740 0.6330 0.7485 0.7292 0.4283 0.5558 0.3610 0.7303 0.6529 0.7357 0.4423 0.0989 0.7273 0.1573 0.7500 0.0878 0.2087 0.0669 0.1212 0.0167 0.6722 0.7334 0.7400 0.7431 0.3693 0.0641 0.7421 0.2577 0.3405 0.5320 0.7257 0.5658 0.7105 0.7272 0.4625 0.1832 0.1481 0.1550 0.4669 0.2472 0.2510 0.1577
0.8566 0.8550 0.8543 0.8544 0.8540 0.8541 0.8541 0.8107 0.8570 0.8161 0.8566 0.8157 0.8480 0.6630 0.8483 0.7770 0.2832 0.7667 0.8251 0.5812 0.7637 0.4576 0.8197 0.6310 0.8169 0.7453 0.8356 0.7176 0.1668 0.4972 0.6854 0.8240 0.2557 0.8570 0.6712 0.7716 0.8186 0.1411 0.2605 0.7164 0.6295 0.7218 0.8565 0.4396 0.8460 0.1596 0.4154 0.4013 0.2401 0.6285 0.7606 0.7111 0.8233 0.3153 0.7567 0.8187 0.5708 0.8525 0.7571 0.8534 0.8571 0.4757 0.2130 0.7407 0.8522 0.2592 0.3778 0.6751 0.5757 0.2564 0.8537 0.6587 0.7708 0.7772 0.5575 0.2987 0.8477 0.5551 0.5374 0.8535 0.8560 0.2433 0.2466 0.3387 0.8290 0.8543 0.2620 0.3271 0.4579 0.6959 0.4445 0.8037 0.8141 0.7851 0.7202 0.4972 0.4400 0.8565 0.2931 0.7531 0.3962 0.7011 0.5390 0.8507 0.8566 0.8520 0.8375 0.4362 0.5357 0.1620 0.7518 0.8546 0.8540 0.7825 0.8570 0.8564 0.3232 0.8322 0.7930 0.4509 0.6803 0.5852 0.3486 0.4912 0.5739 0.7148 0.7202 0.8571 0.4872 0.7354 0.7792 0.4299 0.8245 0.8502 0.8380 0.8240 0.8246 0.7516 0.3597 0.8461 0.8537 0.8566 0.8495 0.8511 0.2964 0.7753 0.8562 0.8434 0.5997 0.7145 0.5305 0.8441 0.7900 0.8478 0.6133 0.1799 0.8421 0.2719 0.8571 0.1615 0.3453 0.1254 0.2162 0.0328 0.8040 0.8462 0.8506 0.8526 0.5394 0.1205 0.8520 0.4098 0.5080 0.6945 0.8410 0.7227 0.8308 0.8420 0.6325 0.3096 0.2579 0.2683 0.6366 0.3964 0.4012 0.2724
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 6 6 6 1 6 6 7 6 6 1 6 6 8 6 6 6 6 6 6 8 6 6 6 6 6 6 6 7 8 8 6 8 8 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
12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 12.00000 15.99491 15.99491 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
13764.6060 29828.3742 38185.2646
0.99976 -0.02168 0.00043 0.02168 0.99974 -0.00636 -0.00030 0.00637 0.99998
1
0.00629 0.00290 0.00227
0.13111 0.06050 0.04726
17.15 21.36 28.91 36.19 50.44 53.63 61.27 83.22 92.36 104.16 115.38 120.60 131.52 141.02 150.65 175.87 178.74 218.82 237.77 260.72 263.04 279.77 297.98 315.42 334.04 356.85 365.77 395.04 435.04 444.61 461.17 483.05 491.77 500.17 509.17 525.59 568.50 585.42 640.51 640.87 650.81 674.53 685.65 747.23 766.38 789.84 821.25 835.38 844.76 865.09 881.41 900.65 921.92 930.13 948.49 950.26 1011.97 1040.26 1067.29 1077.37 1115.48 1129.49 1192.32 1210.10 1227.35 1231.34 1251.69 1270.60 1315.87 1318.99 1329.53 1365.58 1384.96 1390.33 1403.03 1415.56 1431.73 1460.13 1511.17 1532.94 1546.28 1568.55 1573.75 1586.25 1595.76 1611.34 1631.98 1653.47 1658.21 1679.52 1688.28 1691.04 1716.35 1729.60 1738.79 1757.66 1765.15 1774.09 1784.78 1786.96 1790.79 1826.61 1849.06 1859.52 1861.20 1870.07 1873.31 1900.34 1907.57 1918.76 1921.37 1942.03 1956.53 1961.18 1994.78 2006.72 2022.19 2036.56 2061.21 2062.06 2064.86 2086.16 2112.15 2135.36 2148.45 2166.42 2194.93 2236.12 2248.57 2262.98 2300.07 2311.88 2322.95 2326.84 2336.21 2345.24 2355.37 2355.65 2360.94 2367.50 2369.02 2375.48 2378.46 2382.05 2386.53 2389.16 2391.42 2407.59 2412.06 2566.10 2572.72 2585.48 2602.85 2652.91 2683.05 2702.71 2823.63 2835.48 4564.10 4583.01 4595.44 4605.04 4607.18 4621.26 4625.58 4645.58 4668.69 4671.41 4692.11 4704.84 4715.16 4729.90 4733.03 4761.08 4784.24 4786.70 4839.48 4844.14 4864.01 4871.33 4887.89 4902.82 4912.20 4949.51 4960.01 5581.99
0.556559
0.588353
0.589298
0.487876
-1671.007016
-1670.975223
-1670.974278
-1671.075700
3.401711D-04
MUNgauss
RevisionA2.0
retrievium
06-Jan-2020
DUDE CC1=C([C@@H](C2=C(N1)C[C@@H](CC2=O)c3ccccc3OC)c4cccc(c4)[N+](=O)[O-])C(=O)OCCOC C02788535
RHF
6-31G(d)
(6D,10F)
C1
492.189652
|X|Y|Z|
121.775664 77.868043 41.029692
73.002770
22
|36.858105|
|12.631319|36.858105|
|7.398911|14.227247|36.858105|
|4.808875|7.596967|12.469994|36.858105|
|4.132987|5.863547|8.960847|17.634884|0.500000|
|4.443537|6.781618|7.604291|12.580389|0.250115|36.858105|
|5.158055|7.856307|6.805503|7.649736|0.163315|14.258063|36.858105|
|7.954687|13.703335|8.089958|6.738894|0.144037|8.102205|13.854584|53.358707|
|3.999965|5.091948|4.438186|4.871664|0.116078|7.577905|12.643418|10.635011|36.858105|
|3.109124|3.860732|3.675167|4.360896|0.108141|6.617823|7.572615|6.931035|12.413603|36.858105|
|3.039337|3.781480|3.651476|4.398829|0.106256|6.369947|6.908853|6.655757|8.983607|17.576141|0.500000|
|2.941789|3.713270|3.785172|4.832921|0.127663|7.447070|6.679502|6.143851|7.649435|12.453980|0.249293|36.858105|
|3.325318|4.466945|4.949651|7.434483|0.196247|12.943263|7.826717|7.005602|6.515300|7.537729|0.194318|12.543830|36.858105|
|2.935791|3.810654|4.438424|6.723626|0.203270|8.157879|5.407303|5.539013|4.620981|5.298167|0.144044|8.047835|15.891752|73.516695|
|2.616606|3.055758|2.876837|3.241236|0.083133|4.354043|4.929722|5.245478|7.543371|12.521761|0.250446|7.411843|4.875601|6.949319|36.858105|
|2.337106|2.676328|2.556500|2.857513|0.075865|3.688988|3.992256|4.405266|5.487609|7.455405|0.159024|6.407270|4.260226|6.392595|13.768622|36.858105|
|2.047998|2.277992|2.169652|2.368928|0.063270|2.915759|3.145349|3.660299|4.082442|4.963758|0.117949|4.381642|3.254255|5.096322|7.852970|13.701752|36.858105|
|1.973428|2.164937|2.041664|2.198636|0.057993|2.661835|2.913803|3.481017|3.753272|4.412191|0.111648|3.683617|2.876239|4.523980|6.811662|7.978549|13.838537|36.858105|
|2.130013|2.347107|2.189400|2.353957|0.060894|2.874159|3.216851|3.846635|4.242467|5.005300|0.132742|3.835413|3.035744|4.695063|7.856502|6.909130|7.941840|13.710657|36.858105|
|2.458396|2.786406|2.585710|2.827313|0.071793|3.598839|4.131202|4.732163|5.871447|7.548353|0.200725|4.973377|3.795346|5.642496|13.565672|7.984055|6.868596|7.935175|13.766129|36.858105|
|2.646956|3.007460|2.757800|2.988894|0.073947|3.759400|4.408007|5.178009|5.974000|6.955879|0.220279|4.534906|3.763517|5.582689|8.149595|5.297871|4.617016|5.202209|7.906423|14.069751|73.516695|
|2.372245|2.607386|2.396806|2.539519|0.063351|3.025562|3.452637|4.308828|4.254711|4.614569|0.144313|3.420099|2.991708|4.618354|5.237846|3.994445|3.798921|4.528074|6.757037|7.983456|24.187426|36.858105|
|3.934879|5.452912|7.546666|12.440686|0.250517|7.555771|5.483331|6.831541|3.992321|3.844103|0.115443|4.127086|5.906247|10.519995|2.947775|2.578403|2.179847|2.061635|2.231633|2.660995|5.126370|2.513508|36.858105|
|3.914640|5.174992|6.126836|7.486047|0.156036|6.089621|5.186480|6.807965|3.950203|3.782678|0.119251|3.744525|4.832043|8.118531|2.947862|2.515633|2.152594|2.082584|2.304787|2.762862|5.543738|2.768616|13.704339|36.858105|
|3.145171|3.816042|4.329627|4.976632|0.116711|4.312610|3.823175|5.054137|3.173133|3.159621|0.100434|3.124852|3.803633|6.692891|2.584691|2.236313|1.955056|1.914468|2.116819|2.483450|4.991010|2.583511|7.866051|13.745600|36.858105|
|2.701472|3.212144|3.741821|4.391498|0.111074|3.737210|3.220974|4.190380|2.731770|2.785352|0.086618|2.868878|3.498728|6.532462|2.324180|2.061617|1.816067|1.765229|1.918937|2.212429|4.324764|2.249631|6.787402|7.940306|13.786730|36.858105|
|2.716882|3.289718|4.028604|5.011954|0.134679|4.033924|3.302402|4.212595|2.754085|2.818067|0.085429|3.039805|3.866381|7.642598|2.329162|2.099309|1.834836|1.754768|1.879070|2.163427|4.127465|2.110635|7.967992|6.984827|8.040565|13.777997|36.858105|
|3.156384|4.025775|5.313653|7.517955|0.207572|5.336007|4.047297|5.054397|3.206478|3.223876|0.095802|3.590682|4.939716|9.973789|2.578941|2.321492|1.992606|1.879003|2.003629|2.335948|4.413263|2.203247|13.733196|7.982688|6.863975|7.855090|13.775615|36.858105|
|2.295514|2.685839|3.209305|3.824752|0.108843|3.215261|2.694954|3.449863|2.325301|2.405674|0.071681|2.627509|3.217007|6.523729|2.048476|1.887486|1.672611|1.596926|1.687922|1.907547|3.579325|1.851417|5.120214|4.550513|5.146398|7.797556|13.056829|7.782810|53.358707|
|2.072909|2.371645|2.746802|3.158079|0.088122|2.751587|2.379648|3.077236|2.098711|2.178889|0.065288|2.332955|2.756496|5.452472|1.891063|1.744993|1.565048|1.508265|1.597138|1.787906|3.368585|1.769882|4.083659|3.920427|4.693409|7.110261|8.371078|5.421071|21.676035|73.516695|
|2.232064|2.606487|3.144004|3.760950|0.112818|3.149779|2.613747|3.327940|2.259345|2.336060|0.068236|2.612992|3.213309|6.714262|1.997099|1.867826|1.654400|1.564236|1.634680|1.838002|3.396187|1.746063|4.671878|3.919397|4.101670|5.427280|8.367101|7.077346|21.744522|16.030098|73.516695|
|6.048839|7.600427|12.830163|7.582234|0.201408|4.988032|4.460582|6.895977|3.307103|2.881670|0.079834|3.020685|3.812076|6.548287|2.362058|2.154798|1.870497|1.766348|1.871412|2.154169|4.044643|2.029634|6.095924|4.969052|3.899167|3.584671|3.966979|5.082299|4.472829|4.986706|5.838276|36.858105|
|4.433315|5.362193|8.103378|6.836498|0.215575|4.532122|3.859905|5.535670|2.971583|2.691860|0.074422|2.919215|3.723984|6.747669|2.226976|2.063743|1.796630|1.685004|1.766621|2.017053|3.737787|1.879514|5.829490|4.469647|3.674914|3.587916|4.209334|5.523546|4.918620|5.354651|6.683984|15.973239|73.516695|
|6.649961|6.640490|8.008591|5.176871|0.134392|3.905748|3.754766|6.107168|2.922977|2.531326|0.070463|2.572783|3.087286|5.260072|2.132019|1.948378|1.719047|1.643356|1.746052|1.986156|3.756408|1.921136|4.620195|4.228262|3.509844|3.199091|3.373233|3.978814|3.901981|4.499977|5.018575|14.367092|15.365476|73.516695|
|4.645599|4.467064|5.166984|3.941095|0.108445|3.102859|2.957731|4.590227|2.413136|2.147825|0.059737|2.204961|2.595546|4.540377|1.850539|1.717477|1.535094|1.469308|1.547447|1.733570|3.249003|1.682749|3.699938|3.398630|3.000750|2.859207|3.041656|3.448736|3.687213|4.308346|4.817672|8.130803|12.921344|23.877963|36.858105|
|4.371643|3.839727|4.032472|3.158675|0.085008|2.635638|2.603594|4.104387|2.189651|1.943169|0.054163|1.953602|2.232746|3.862324|1.705183|1.583537|1.432304|1.384539|1.461554|1.622180|3.053673|1.604605|3.021172|2.923986|2.653895|2.500326|2.566857|2.802377|3.147207|3.778466|4.057251|5.284289|8.269236|14.339294|12.632244|36.858105|
|4.865865|3.932496|3.881392|2.997380|0.080541|2.588316|2.626885|4.223244|2.234917|1.950380|0.053698|1.945444|2.187390|3.730018|1.725205|1.609292|1.459718|1.410309|1.484307|1.641376|3.072702|1.612455|2.759181|2.672436|2.392468|2.228497|2.283032|2.517162|2.800490|3.367129|3.629284|4.745587|7.271443|12.088609|8.053215|13.669809|73.516695|
|4.036379|3.246077|3.115379|2.507401|0.067060|2.234740|2.300260|3.668375|2.012291|1.767153|0.048771|1.742473|1.920871|3.270119|1.588777|1.485936|1.362714|1.327192|1.397293|1.530165|2.868209|1.524606|2.352605|2.331510|2.131952|1.986226|2.002864|2.161702|2.481555|3.029203|3.198190|3.570314|5.616255|8.309558|5.220415|8.141050|24.301487|36.858105|
|17.524730|8.946242|5.922749|4.226577|0.099803|3.991393|4.687141|9.577012|3.798573|2.992662|0.083079|2.754832|3.057461|4.810959|2.553057|2.253414|1.994697|1.953330|2.136533|2.460873|4.817002|2.474512|3.714748|3.926615|3.223272|2.712097|2.647789|2.987318|3.036023|3.629557|3.798691|4.986059|6.759221|10.045123|4.164024|4.143836|8.009520|3.963855|0.500000|
|17.531464|8.953937|5.789957|4.185110|0.103310|4.134348|4.979737|10.062342|4.103646|3.117647|0.082546|2.925963|3.194159|4.969565|2.678273|2.419740|2.129097|2.045142|2.191054|2.509364|4.723758|2.372838|3.390433|3.336484|2.737938|2.389694|2.415698|2.788898|2.827609|3.352245|3.623419|4.819769|6.749723|9.008564|3.887005|3.728842|7.658817|3.725330|0.301670|0.500000|
|17.750987|8.776776|6.835386|4.427667|0.110449|3.873060|4.196043|7.773257|3.333329|2.709463|0.073821|2.634653|3.003536|4.862966|2.311832|2.100657|1.858419|1.787053|1.908780|2.172175|4.116392|2.100378|3.713392|3.612744|2.979842|2.623763|2.669715|3.086058|3.113748|3.672255|3.985234|6.771457|8.655563|15.515972|5.922585|5.651911|11.834401|5.062747|0.301925|0.301009|0.500000|
|7.774140|9.316909|5.894721|4.988420|0.114127|5.902496|9.363177|26.085449|7.529564|4.764488|0.125239|4.037198|4.270051|6.134961|3.838411|3.230220|2.731321|2.634083|2.930197|3.567203|6.960433|3.296721|4.004984|4.109591|3.231205|2.708395|2.686424|3.119510|3.060299|3.620841|3.858703|4.194044|6.122194|7.000794|3.063149|2.840216|5.324234|2.667608|0.204777|0.228773|0.151092|0.500000|
|3.873712|4.695308|4.070434|4.296285|0.107547|6.173167|8.958959|9.109226|17.497653|8.799700|0.174731|6.768612|5.596390|7.426246|6.937750|5.765225|4.302595|3.819343|4.100053|5.291317|8.796241|3.714741|3.452541|3.326354|2.733203|2.412193|2.465233|2.866270|2.894872|3.419413|3.726970|3.132607|5.050678|4.963049|2.335152|2.128208|3.923647|1.992483|0.099738|0.115718|0.090648|0.191530|0.500000|
|4.005476|4.810288|4.025027|4.180594|0.099005|5.769348|8.962754|10.082866|17.565487|8.822412|0.218743|5.546853|4.922615|6.696949|6.869864|4.898855|3.898648|3.804427|4.534619|6.350346|12.816788|5.072847|3.621429|3.782910|3.106378|2.630057|2.581477|2.922778|2.971474|3.552708|3.728562|3.068190|4.842325|4.984794|2.322175|2.151683|3.921102|2.014238|0.110569|0.114602|0.091418|0.225965|0.302731|0.500000|
|2.895228|3.576552|3.607559|4.395864|0.121049|6.345274|5.977456|5.811081|6.921422|8.776401|0.174184|17.509715|9.063524|11.955803|6.644798|6.701406|4.555342|3.660086|3.638344|4.484845|7.016231|3.061479|3.617601|3.240086|2.728794|2.537676|2.713928|3.208333|3.260042|3.789107|4.305290|2.931747|5.069083|4.457203|2.166711|1.922059|3.442792|1.734422|0.074121|0.081827|0.072494|0.108459|0.200500|0.140200|0.500000|
|2.542284|3.118544|3.228832|4.087012|0.110791|5.584488|4.940649|4.957328|5.515353|8.737785|0.212114|17.599083|8.993551|13.500098|6.730726|6.265965|4.439628|3.710481|3.788924|4.737066|7.541848|3.293640|3.734312|3.424939|2.978726|2.804704|2.975383|3.412476|3.578262|4.184790|4.657784|2.680136|4.691730|4.102708|2.015709|1.794709|3.155013|1.600801|0.066950|0.069875|0.064306|0.092093|0.139028|0.123249|0.302440|0.500000|
|2.351150|2.716480|2.639085|2.988554|0.081107|3.866789|4.033287|4.393810|5.250197|6.887032|0.144382|7.260387|4.659679|7.061993|8.946539|17.743278|8.973046|5.684528|4.972996|5.660424|7.588627|3.330363|2.645086|2.512459|2.218755|2.070054|2.145931|2.404668|2.641592|3.163301|3.455653|2.233729|3.844743|3.549918|1.764823|1.612484|2.912721|1.502895|0.062002|0.067674|0.059163|0.087894|0.159393|0.123281|0.242876|0.197599|0.500000|
|1.897372|2.091821|2.008963|2.183511|0.059176|2.632099|2.787692|3.292046|3.466125|4.057626|0.097747|3.842205|2.946691|4.728507|5.616081|8.899174|17.726748|8.920651|5.640827|4.950511|6.512419|3.138441|2.007129|1.962330|1.792660|1.684427|1.714487|1.859160|2.151480|2.632644|2.800613|1.756936|3.024822|2.875653|1.457613|1.360929|2.469543|1.299037|0.051068|0.054936|0.048308|0.068027|0.103276|0.091107|0.114624|0.109582|0.216957|0.500000|
|1.793757|1.940106|1.834437|1.956287|0.051918|2.314874|2.510081|3.064844|3.115968|3.532577|0.091394|3.063196|2.479083|3.973344|4.920064|5.655205|8.928718|17.716403|8.933151|5.652981|7.466562|3.929869|1.847729|1.868921|1.736972|1.612879|1.601044|1.700647|2.001076|2.483522|2.563634|1.608857|2.737819|2.681520|1.360180|1.289443|2.337604|1.245030|0.049473|0.051681|0.045479|0.064603|0.088529|0.088318|0.085220|0.086296|0.124665|0.214206|0.500000|
|2.012932|2.184036|2.032412|2.157598|0.055706|2.571395|2.869102|3.531995|3.631715|4.084175|0.112924|3.220038|2.664184|4.182416|5.602649|4.974512|5.663811|8.942873|17.764492|8.896592|12.614979|7.548607|2.075081|2.172430|2.023895|1.832955|1.775993|1.870934|2.178718|2.714957|2.742436|1.754778|2.939990|2.942068|1.474006|1.404057|2.533603|1.351589|0.056751|0.057338|0.050297|0.075267|0.096745|0.110739|0.084635|0.088594|0.107929|0.124358|0.216914|0.500000|
|2.479236|2.719726|2.495051|2.623093|0.064625|3.064755|3.487848|4.460267|4.077907|4.258119|0.138063|3.233323|2.952331|4.583007|4.407243|3.417576|3.188205|3.625990|4.920165|5.869053|16.998756|17.643275|2.650631|3.009892|2.838788|2.424027|2.229459|2.303977|2.635533|3.304928|3.211241|2.112253|3.453203|3.578145|1.756029|1.680661|2.984831|1.589389|0.073061|0.067854|0.060866|0.094319|0.096949|0.136350|0.079711|0.085931|0.082054|0.075132|0.089327|0.147099|0.500000|
|2.113846|2.322215|2.178261|2.334933|0.059047|2.746091|3.025021|3.743883|3.633507|4.126624|0.129078|3.209676|2.794955|4.408527|4.802186|3.843584|3.782200|4.622082|6.782475|7.083357|16.444821|17.569795|2.340821|2.556224|2.434948|2.160449|2.029495|2.094155|2.453388|3.085383|3.023955|1.872260|3.119907|3.144236|1.565867|1.491338|2.651438|1.412336|0.060803|0.058549|0.052710|0.078267|0.089840|0.113726|0.079868|0.088858|0.089147|0.087512|0.114016|0.224360|0.299945|0.500000|
|2.318002|2.487991|2.257157|2.340762|0.058809|2.756337|3.185107|4.088903|3.932607|4.038286|0.119069|3.067176|2.693811|4.177674|4.688656|3.765366|3.721207|4.570705|6.735314|6.943827|16.429950|17.562739|2.283306|2.488286|2.316637|2.031904|1.919158|2.009410|2.309595|2.886488|2.862955|1.926949|3.164465|3.276296|1.621447|1.560017|2.812565|1.507165|0.067387|0.065339|0.057023|0.089111|0.099335|0.132033|0.078622|0.081273|0.087398|0.086267|0.113383|0.229401|0.300071|0.298942|0.500000|
|4.518583|6.081039|6.419745|6.967122|0.140879|6.349126|6.073172|8.444150|4.525824|4.108679|0.130445|3.827457|4.724123|7.446384|3.174494|2.650085|2.262590|2.209058|2.482764|3.017603|6.224568|3.091084|8.925204|17.714598|8.952062|5.658289|5.009617|5.666677|4.927921|5.728947|5.724009|4.831885|7.320022|7.599464|3.342871|2.954005|4.912050|2.428319|0.130164|0.105643|0.110737|0.140052|0.103062|0.124634|0.092166|0.094824|0.072490|0.056754|0.054808|0.065147|0.094832|0.077367|0.077213|0.500000|
|2.982415|3.481893|3.740429|4.069017|0.096476|3.722379|3.484122|4.707200|2.999237|2.977396|0.095435|2.849229|3.310899|5.712688|2.496287|2.148943|1.902198|1.890650|2.112378|2.461898|5.043730|2.680966|5.617450|8.912256|17.725255|8.943398|5.689297|4.947986|5.674053|7.173123|6.052208|3.381009|5.585552|5.640011|2.744699|2.508951|4.053409|2.069816|0.087323|0.072633|0.078056|0.086094|0.071827|0.083958|0.069492|0.075803|0.058450|0.048313|0.047864|0.056819|0.083643|0.070158|0.066674|0.216147|0.500000|
|2.380444|2.744512|3.108329|3.522318|0.091089|3.104625|2.750757|3.606991|2.404434|2.469626|0.076532|2.524217|2.970512|5.548083|2.114570|1.891959|1.689358|1.653908|1.794204|2.039794|3.978970|2.108992|4.913451|5.635801|8.870197|17.792688|8.929917|5.622540|9.806762|14.255405|8.847774|3.033593|5.426138|4.956743|2.560413|2.289679|3.631091|1.847343|0.066955|0.059144|0.064624|0.066128|0.059605|0.065011|0.062613|0.069511|0.052548|0.043706|0.042293|0.048007|0.063217|0.056869|0.053087|0.124107|0.213533|0.500000|
|2.984108|3.751538|4.976769|6.955995|0.229452|5.015958|3.774565|4.679737|3.035228|3.062582|0.088372|3.539870|4.887982|10.550673|2.479648|2.281666|1.960137|1.827417|1.920103|2.216956|4.101126|2.042671|8.895889|5.659573|4.953989|5.626837|8.944252|17.799061|9.800027|8.837663|14.177405|4.994222|10.519011|6.811933|3.419552|2.735486|4.396929|2.113103|0.076939|0.074491|0.082181|0.080980|0.077266|0.075778|0.090236|0.094046|0.066715|0.051308|0.046070|0.049582|0.058547|0.054183|0.052173|0.124233|0.107552|0.124294|0.500000|
|4.263519|4.133482|4.774329|3.754745|0.107570|3.003900|2.846836|4.337653|2.346232|2.094633|0.057541|2.180263|2.555764|4.503512|1.814523|1.703921|1.524234|1.448845|1.512332|1.686363|3.121910|1.610312|3.402228|3.045524|2.687238|2.597993|2.816577|3.230776|3.485832|4.057531|4.659722|7.287906|12.982084|16.504598|17.634611|8.888452|13.092511|4.864553|0.103173|0.103838|0.148941|0.080834|0.064061|0.062054|0.060357|0.055390|0.049034|0.040443|0.037309|0.039871|0.046262|0.041752|0.043231|0.082973|0.068132|0.064928|0.091959|0.500000|
|3.891758|3.940253|4.709965|3.855809|0.107264|2.992763|2.787881|4.200080|2.288056|2.079452|0.058430|2.150697|2.550445|4.547017|1.791460|1.662247|1.487531|1.425459|1.501935|1.681154|3.156653|1.640875|3.835263|3.507640|3.184714|3.120004|3.356220|3.730389|4.113930|4.795853|5.368047|7.203370|12.998212|16.510355|17.615041|8.890347|10.251790|4.266402|0.100072|0.091586|0.128536|0.077372|0.060923|0.061072|0.058180|0.055229|0.047436|0.039256|0.036695|0.039802|0.047697|0.042684|0.043663|0.092756|0.080101|0.077846|0.102646|0.301234|0.500000|
|3.504181|3.168897|3.355716|2.759453|0.075584|2.331538|2.284771|3.513793|1.955448|1.761944|0.049131|1.781843|2.021480|3.538138|1.561454|1.460974|1.329961|1.286300|1.351403|1.488603|2.788235|1.473485|2.682172|2.589525|2.406559|2.316405|2.387129|2.560835|2.997361|3.632979|3.890883|4.294280|7.191760|10.264505|8.969604|17.483554|16.536464|7.252007|0.093205|0.085994|0.119423|0.067939|0.052993|0.053324|0.048813|0.045910|0.041379|0.035268|0.033428|0.036147|0.042758|0.038297|0.039834|0.071700|0.063441|0.059779|0.070191|0.211245|0.218677|0.500000|
|4.414171|3.861169|3.977428|3.135613|0.082291|2.632158|2.623030|4.170660|2.209471|1.962043|0.055284|1.947048|2.219000|3.817455|1.721091|1.584244|1.434734|1.396758|1.485913|1.652590|3.145557|1.664420|3.092209|3.101772|2.850438|2.643403|2.644940|2.834738|3.203971|3.883593|4.053305|4.945510|7.545507|13.152182|8.904331|17.505477|16.531871|7.293980|0.122977|0.102228|0.152599|0.080462|0.058936|0.061045|0.052665|0.049772|0.044477|0.037695|0.036126|0.039834|0.048860|0.042876|0.044879|0.087903|0.075948|0.067475|0.075081|0.174080|0.211275|0.300509|0.500000|
|3.315251|2.794711|2.747860|2.275693|0.061628|2.028358|2.062342|3.215941|1.820190|1.621695|0.044827|1.610173|1.771420|3.047253|1.466502|1.379636|1.270998|1.237753|1.297817|1.413360|2.638853|1.408265|2.163870|2.135532|1.983023|1.875606|1.897754|2.027058|2.385767|2.929131|3.087819|3.177530|5.178379|7.142757|4.743912|7.226326|16.462678|17.508856|0.090376|0.085894|0.111320|0.064658|0.050092|0.050436|0.044550|0.041416|0.038828|0.033791|0.032371|0.034927|0.040707|0.036471|0.038640|0.060961|0.053495|0.048881|0.055401|0.126117|0.112888|0.215740|0.176361|0.500000|
|4.072344|3.248532|3.070579|2.480866|0.065300|2.223774|2.308142|3.709494|2.025440|1.778100|0.049469|1.733394|1.904940|3.228344|1.600035|1.485384|1.364360|1.337842|1.418311|1.554679|2.941614|1.574874|2.368417|2.401852|2.213603|2.039732|2.023037|2.159518|2.489419|3.059000|3.171746|3.428050|5.321791|7.961971|4.744601|7.216844|16.460015|17.508170|0.117148|0.102532|0.137423|0.075425|0.055183|0.056972|0.047546|0.044288|0.041450|0.035981|0.034866|0.038287|0.045941|0.040426|0.043265|0.070178|0.060449|0.052881|0.057837|0.116980|0.111968|0.174556|0.216824|0.299534|0.500000|
|4.016616|3.161655|2.961233|2.397278|0.064251|2.181021|2.274741|3.636396|2.014900|1.757493|0.048116|1.726556|1.881668|3.183233|1.591936|1.495976|1.376470|1.340080|1.406155|1.533482|2.858665|1.518763|2.213102|2.187185|1.988863|1.848610|1.867264|2.025052|2.317267|2.828063|2.997712|3.284667|5.179478|7.313643|4.359981|5.866641|16.894983|17.622991|0.108414|0.107870|0.137259|0.074701|0.056065|0.056148|0.048109|0.043947|0.042030|0.036522|0.034977|0.037774|0.043743|0.039009|0.041978|0.063760|0.053729|0.047766|0.055243|0.118270|0.099977|0.147302|0.147586|0.299863|0.299675|0.500000|
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