Version2.0
2020-07-17T09:20:37Z
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 CCOC(=O)c1ccc(cc1)Oc2c(=O)c3ccc(c(c3oc2C(F)(F)F)C[NH+]4CCCC[C@H]4C)O C02440082
RHF
6-31G(d)
(6D,7F)
CCOC(=O)c1ccc(cc1)Oc2c(=O)c3ccc(c(c3oc2C(F)(F)F)C[NH+]4CCCC[C@H]4C)O
C01[X(C26H27F3N1O6)]
183
C1
594
CCOC(=O)c1ccc(cc1)Oc1c(=O)c2ccc(c(c2oc1C(F)(F)F)C[NH+]1CCCC[C@H]1C)O
CCOC(=O)c1ccc(cc1)Oc1c(=O)c2ccc(c(c2oc1C(F)(F)F)C[NH+]1CCCC[C@H]1C)O
CCOC(=O)c1ccc(OC2=C(Oc3c(C[NH+]4CCCC[C@H]4C)c(O)ccc3C2=O)C(F)(F)F)cc1
InChIKey=SUTPMHMJNIHEHI-OAHLLOKOSA-O
InChI=1S/C26H26F3NO6/c1-3-34-25(33)16-7-9-17(10-8-16)35-23-21(32)18-11-12-20(31)19(14-30-13-5-4-6-15(30)2)22(18)36-24(23)26(27,28)29/h7-12,15,31H,3-6,13-14H2,1-2H3/p+1/t15-/m1/s1
InChI=1/C26H26F3NO6/c1-3-34-25(33)16-7-9-17(10-8-16)35-23-21(32)18-11-12-20(31)19(14-30-13-5-4-6-15(30)2)22(18)36-24(23)26(27,28)29/h7-12,15,31H,3-6,13-14H2,1-2H3/p+1/t15-/m1/s1/fC26H27F3NO6/h30H/q+1
CCOC(=O)c1ccc(cc1)Oc2c(=O)c3ccc(c(c3oc2C(F)(F)F)C[NH+]4CCCC[C@H]4C)O
C01[X(C26H27F3N1O6)]
183
C01
594
CCOC(=O)c1ccc(cc1)Oc1c(=O)c2ccc(c(c2oc1C(F)(F)F)C[NH+]1CCCC[C@H]1C)O
CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)OC1=C(O[C]2[C]([CH][CH][C]([C]2C[NH]2CCCC[C@H]2C)O)C1=O)C(F)(F)F
CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)OC2=C(O[C]3[C](C[NH]4CCCC[C@H]4C)[C](O)[CH][CH][C]3C2=O)C(F)(F)F
InChIKey=DCGFNBKDHJNCQU-OAHLLOKOSA-N
InChI=1S/C26H27F3NO6/c1-3-34-25(33)16-7-9-17(10-8-16)35-23-21(32)18-11-12-20(31)19(14-30-13-5-4-6-15(30)2)22(18)36-24(23)26(27,28)29/h7-12,15,30-31H,3-6,13-14H2,1-2H3/t15-/m1/s1
InChI=1/C26H27F3NO6/c1-3-34-25(33)16-7-9-17(10-8-16)35-23-21(32)18-11-12-20(31)19(14-30-13-5-4-6-15(30)2)22(18)36-24(23)26(27,28)29/h7-12,15,30-31H,3-6,13-14H2,1-2H3/t15-/m1/s1
4024.9628093240
-1802.0714994
1-A
24056.6542
132
462
594
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9.86976
-21.2081 3.6150 4.5916
21.9985
|XX|YY|ZZ|XY|XZ|YZ|
-88.1135 -171.6726 -194.3154 -3.7732 11.0381 1.5441
|XX|YY|ZZ|XY|XZ|YZ|
63.2537 -20.3054 -42.9483 -3.7732 11.0381 1.5441
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-521.8254 120.3060 13.4354 -152.2759 -7.9963 203.7550 -23.0979 -33.2874 17.0516 16.9146
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-20874.8195 -2995.0018 -2038.2927 584.9788 1382.6605 -479.6835 18.9170 -75.7919 26.4543 -4256.2714 -4147.8592 -1010.7099 5.3929 -63.5449 26.0412
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
12.8218 15.3207 17.0509 26.8915 36.1546 42.2369 48.1760 50.1935 70.2459 79.2775 84.5702 92.7573 96.0727 114.7285 124.5483 134.8558 147.9697 155.8684 183.1270 198.1440 217.4208 254.2949 265.4018 274.2619 279.0900 291.0763 297.2947 322.0085 326.7298 330.9825 347.9849 357.8645 363.9411 371.9626 390.3686 402.3197 408.5073 419.9170 422.4024 432.5137 447.8489 463.5817 475.6511 489.1860 525.5686 536.0051 543.0915 549.2264 560.0476 573.4763 587.4930 602.8044 621.0757 648.4959 678.1605 696.7668 703.7803 718.7344 751.7938 761.9375 766.6078 775.4917 810.6116 839.8297 853.0396 859.8002 866.3231 882.9012 885.3580 900.9690 903.4858 925.8366 928.8706 932.1906 949.1555 954.1596 969.1332 972.5669 980.8477 1005.4836 1014.0239 1061.8685 1077.8476 1084.8471 1095.5672 1105.3746 1112.7830 1116.0921 1123.8419 1125.0896 1125.8248 1130.4497 1159.7263 1169.1325 1192.3176 1195.9686 1216.6704 1242.0094 1247.5846 1257.1437 1276.0710 1284.8862 1290.4401 1297.8076 1305.5766 1306.9766 1322.8400 1328.9740 1339.5799 1348.1306 1360.5144 1372.7299 1388.8424 1395.7292 1417.0138 1426.2515 1427.2215 1444.1909 1446.6251 1447.7096 1457.5399 1461.5668 1477.7144 1497.2947 1507.6199 1539.5492 1542.2537 1546.0683 1547.3602 1561.2982 1572.6045 1586.1322 1586.3843 1589.3324 1593.6761 1604.5672 1622.5452 1627.4534 1630.3496 1633.3001 1636.5734 1642.7254 1643.0958 1648.9155 1655.3059 1660.8892 1671.0713 1678.6658 1687.6405 1785.8994 1801.5852 1810.1756 1814.0478 1916.4459 1994.3498 2003.5756 3204.9669 3209.6963 3216.7130 3218.2611 3231.7745 3262.0520 3266.6575 3269.9653 3278.1178 3279.9861 3283.5486 3283.9971 3287.6295 3306.4873 3311.7637 3323.1319 3323.6127 3349.0150 3377.0266 3381.0337 3384.9110 3403.0670 3415.5381 3420.6888 3421.3469 3690.9260 4089.6122
4.9498 5.3972 5.5592 5.0518 8.1442 13.2480 3.6147 3.5352 4.7760 5.2160 3.0941 5.7779 3.4018 5.5927 8.1453 6.4073 3.4415 5.3274 2.9062 3.6975 3.0592 3.6845 2.3959 1.8907 2.5545 3.2725 3.6567 6.2169 5.6103 3.9296 2.3236 3.3734 7.1271 5.2931 2.0659 7.4944 6.6477 1.6261 1.8740 4.1753 4.1109 2.9994 3.1381 5.5758 3.6576 5.3101 4.8513 5.6567 6.4408 4.9868 2.1886 10.6787 2.9497 6.6491 7.1839 6.8802 6.9324 5.0988 10.8013 7.6721 4.6527 6.0512 3.9160 3.9106 5.0738 3.8923 5.6475 1.1878 2.5038 1.7379 5.7086 1.5426 1.7453 2.3871 4.1482 4.3693 1.9136 2.2680 1.6092 2.3261 1.9825 4.4540 2.2270 2.1875 1.3841 1.7024 2.9534 2.5754 1.3865 2.1604 1.9235 3.2709 2.3245 1.8337 2.5080 1.7194 1.3881 2.1887 2.1307 4.6837 3.2428 1.5987 1.2968 1.5463 1.6798 3.2530 4.8003 3.7077 2.9106 2.5312 1.3416 8.6404 2.7624 1.7237 1.1953 1.0897 2.7497 1.4161 4.3830 1.5290 3.2735 1.2695 3.0602 1.3209 1.3057 1.3333 1.4873 1.3212 1.4756 1.3826 2.8901 1.2361 1.4581 1.4023 1.2661 4.8706 3.6750 1.1427 1.0409 1.0965 1.0802 1.0991 1.0572 1.1023 1.0988 1.0756 1.1017 3.2366 2.5777 7.0097 6.6486 6.4595 6.5079 11.9705 12.4581 13.0532 1.0717 1.0734 1.0359 1.0653 1.0396 1.0859 1.0634 1.0832 1.0944 1.0896 1.1053 1.0925 1.0985 1.1007 1.0920 1.1110 1.0728 1.1054 1.0927 1.0912 1.1092 1.0917 1.0954 1.0945 1.0956 1.0779 1.0672
0.0005 0.0007 0.0010 0.0022 0.0063 0.0139 0.0049 0.0052 0.0139 0.0193 0.0130 0.0293 0.0185 0.0434 0.0744 0.0687 0.0444 0.0763 0.0574 0.0855 0.0852 0.1404 0.0994 0.0838 0.1172 0.1634 0.1904 0.3798 0.3529 0.2536 0.1658 0.2545 0.5562 0.4315 0.1855 0.7147 0.6536 0.1689 0.1970 0.4602 0.4858 0.3798 0.4183 0.7861 0.5953 0.8989 0.8430 1.0053 1.1902 0.9663 0.4451 2.2862 0.6704 1.6475 1.9466 1.9680 2.0231 1.5519 3.5968 2.6242 1.6110 2.1441 1.5161 1.6251 2.1753 1.6953 2.4973 0.5455 1.1564 0.8312 2.7455 0.7790 0.8872 1.2222 2.2018 2.3437 1.0589 1.2640 0.9121 1.3856 1.2011 2.9590 1.5244 1.5168 0.9788 1.2256 2.1547 1.8902 1.0318 1.6112 1.4364 2.4627 1.8420 1.4767 2.1007 1.4490 1.2106 1.9892 1.9540 4.3612 3.1112 1.5550 1.2723 1.5345 1.6870 3.2739 4.9492 3.8583 3.0773 2.7105 1.4631 9.5930 3.1394 1.9784 1.4140 1.3060 3.3000 1.7401 5.4042 1.8880 4.0973 1.5978 3.9371 1.7448 1.7485 1.8619 2.0843 1.8606 2.0817 1.9857 4.2112 1.8322 2.1619 2.0869 1.8945 7.3884 5.7004 1.7831 1.6302 1.7234 1.7047 1.7475 1.6816 1.7658 1.7738 1.7482 1.8126 5.3736 4.3256 13.1724 12.7142 12.4707 12.6179 25.9033 29.1947 30.8729 6.4860 6.5155 6.3153 6.5010 6.3974 6.8081 6.6856 6.8244 6.9293 6.9067 7.0210 6.9417 6.9954 7.0904 7.0565 7.2286 6.9818 7.3049 7.3422 7.3494 7.4879 7.4487 7.5287 7.5452 7.5560 8.6518 10.5162
0.7350 0.1378 0.9224 2.1218 0.2630 0.4502 0.7459 0.7478 0.9273 0.1140 0.0796 1.6633 4.0971 0.5124 2.5393 1.4828 4.6268 3.2450 1.5012 2.0159 1.0928 1.6446 0.9200 1.1909 4.2151 0.9522 3.1412 10.0837 4.8983 14.6873 1.1558 4.4587 1.2269 2.2685 12.3308 14.7409 3.9233 60.7809 65.9961 5.6944 7.0081 0.2390 1.3067 3.1252 0.4765 2.9028 2.5670 3.7489 2.6916 4.0123 0.4105 9.7672 6.6279 0.5599 10.5366 20.7029 0.9461 9.3558 4.5183 25.4841 2.2919 13.5659 3.7562 29.5077 7.2175 47.9909 31.2811 6.0176 5.6536 1.1648 5.0206 4.3575 25.0724 7.0572 31.9334 14.5723 37.9950 9.9098 15.5089 25.3287 4.1678 70.1506 7.8983 23.3924 0.1563 22.2077 15.5956 22.3563 1.4397 16.7716 7.8985 65.5392 58.9025 3.3371 10.7788 6.1912 5.7845 66.1460 6.9361 133.8308 78.8075 67.9212 109.1939 5.5646 7.1984 10.7941 226.1840 166.3484 17.4844 114.3931 8.2506 1476.9583 462.4781 10.6561 3.1977 1.5656 56.1315 1.4032 244.1107 95.9520 616.8917 1.4350 45.5342 15.0490 0.9366 0.7419 0.3826 21.6665 1.8547 30.3072 55.0200 21.7277 12.3634 92.6134 114.5033 202.1800 140.7732 15.8439 4.9165 19.2529 24.8298 10.2674 2.1319 13.6258 2.3082 20.3486 7.1852 2.1313 80.1977 17.6382 125.2221 431.7866 61.7814 11.9757 407.6908 397.2445 5.4844 6.3408 19.7311 33.5608 6.5208 5.5340 9.4642 3.3995 11.8155 14.1974 12.5296 27.4588 48.5939 15.5355 12.4403 45.5404 7.4052 8.7651 3.5619 19.4027 2.6542 1.8308 2.7149 1.8991 0.9983 82.7535 210.3589
1.9151 3.8751 0.4509 0.5735 1.5043 0.8058 2.1775 1.8616 0.2443 3.3695 0.4212 0.0832 0.2685 0.6568 0.1353 0.4803 0.4352 0.4300 0.2346 0.3703 0.7704 0.6929 1.1395 0.1844 1.8900 1.9374 1.6757 2.8408 2.6020 2.0619 0.9231 0.5954 2.5370 1.6457 0.9665 0.6364 0.9417 2.6751 2.1833 1.7384 2.7746 0.0572 1.5925 2.2103 3.0694 1.9352 0.7615 8.1884 2.2050 2.0229 1.8922 1.0522 1.6072 1.8897 4.7206 6.5711 2.6196 0.7082 4.5600 6.4671 1.6319 0.9409 7.3267 4.4581 9.3163 2.8031 5.3771 1.0840 4.0581 5.6158 12.2360 2.3862 2.0221 1.9618 14.6854 10.2752 5.7019 7.6844 1.0053 2.8532 1.4908 7.0918 1.0233 8.1696 2.0912 3.2062 0.5591 3.8511 0.7324 5.6255 4.0576 5.0211 4.8096 3.3355 2.0558 1.6697 4.1899 15.7762 10.5309 14.6565 3.5009 4.2950 8.5282 1.1519 5.4076 0.7294 9.4138 3.5083 3.9637 7.4835 9.0401 11.8164 7.9280 7.3643 16.9488 13.6716 57.3766 8.4396 15.9940 4.3698 33.4550 8.1567 12.9732 3.6889 1.2527 3.2190 0.8167 0.9190 1.5010 3.5497 7.2664 4.2596 2.1682 18.0677 14.1300 2.4986 8.1940 0.8676 22.0289 7.9652 14.9164 2.8142 19.6837 13.7959 2.0720 11.9324 2.8946 1.5686 0.2278 15.6190 29.9880 151.4037 82.8007 125.7412 52.4623 101.3744 55.8214 115.0035 114.2801 16.8937 113.0008 30.3571 95.4913 68.0645 55.1581 165.3311 80.7511 81.6537 102.9677 86.4785 78.9775 23.8542 64.5313 54.2941 115.9777 53.4440 32.3671 59.3679 75.8749 22.7633 167.4275 30.8774 122.2720
0.7439 0.7461 0.7070 0.7479 0.6792 0.7247 0.7354 0.7323 0.6907 0.7195 0.6088 0.7374 0.6766 0.4303 0.6129 0.7077 0.6698 0.7500 0.0110 0.7374 0.0401 0.5058 0.7284 0.7491 0.4751 0.0573 0.7475 0.4205 0.7445 0.2033 0.4545 0.7286 0.5110 0.7429 0.6861 0.2254 0.6183 0.3212 0.3645 0.6105 0.2943 0.3065 0.7146 0.7402 0.0655 0.0325 0.7265 0.1553 0.7010 0.7264 0.4747 0.7437 0.4789 0.6594 0.7276 0.2049 0.5025 0.4429 0.2854 0.1030 0.3188 0.3641 0.2159 0.2834 0.3788 0.3605 0.1275 0.7117 0.1069 0.2372 0.2767 0.6957 0.4248 0.4635 0.1213 0.1562 0.2255 0.4400 0.7098 0.6747 0.5358 0.4052 0.4365 0.7209 0.6947 0.3893 0.4084 0.7275 0.3955 0.2682 0.2026 0.7403 0.6517 0.6139 0.7454 0.6642 0.7177 0.1534 0.4929 0.2969 0.3208 0.4435 0.1703 0.7499 0.3028 0.1664 0.3630 0.0405 0.6794 0.3137 0.7136 0.2012 0.2624 0.5060 0.7208 0.7494 0.2660 0.7496 0.3668 0.5458 0.3338 0.6260 0.1281 0.6769 0.3911 0.7116 0.5331 0.6785 0.7321 0.7309 0.2944 0.6349 0.6917 0.5566 0.6971 0.1967 0.3359 0.5840 0.7499 0.7472 0.7452 0.4380 0.7278 0.7448 0.7483 0.7360 0.7402 0.2718 0.7255 0.5012 0.4046 0.5583 0.5936 0.1978 0.2657 0.2208 0.2008 0.1606 0.0281 0.6580 0.0272 0.7312 0.1869 0.7500 0.5393 0.1111 0.7495 0.4306 0.4947 0.5263 0.4433 0.7490 0.0910 0.4939 0.3303 0.3792 0.6811 0.5721 0.2184 0.7485 0.1414 0.2524 0.2962
0.8531 0.8546 0.8284 0.8558 0.8090 0.8404 0.8475 0.8454 0.8170 0.8368 0.7568 0.8489 0.8071 0.6017 0.7600 0.8288 0.8023 0.8571 0.0218 0.8489 0.0771 0.6718 0.8429 0.8566 0.6442 0.1084 0.8555 0.5920 0.8536 0.3379 0.6249 0.8430 0.6764 0.8525 0.8138 0.3679 0.7642 0.4862 0.5342 0.7581 0.4547 0.4692 0.8336 0.8507 0.1229 0.0630 0.8416 0.2688 0.8242 0.8415 0.6438 0.8530 0.6477 0.7948 0.8423 0.3401 0.6689 0.6139 0.4440 0.1868 0.4835 0.5338 0.3551 0.4417 0.5495 0.5300 0.2261 0.8316 0.1931 0.3834 0.4335 0.8205 0.5963 0.6334 0.2164 0.2701 0.3681 0.6111 0.8302 0.8058 0.6978 0.5767 0.6077 0.8378 0.8199 0.5605 0.5799 0.8422 0.5669 0.4230 0.3370 0.8508 0.7891 0.7608 0.8541 0.7983 0.8356 0.2661 0.6603 0.4578 0.4858 0.6145 0.2911 0.8571 0.4649 0.2853 0.5327 0.0778 0.8091 0.4776 0.8328 0.3350 0.4157 0.6720 0.8377 0.8567 0.4203 0.8569 0.5367 0.7062 0.5006 0.7700 0.2271 0.8073 0.5623 0.8315 0.6955 0.8085 0.8453 0.8445 0.4549 0.7767 0.8178 0.7151 0.8215 0.3287 0.5029 0.7374 0.8570 0.8553 0.8540 0.6091 0.8425 0.8537 0.8560 0.8479 0.8507 0.4275 0.8409 0.6677 0.5761 0.7166 0.7450 0.3303 0.4198 0.3618 0.3344 0.2768 0.0547 0.7937 0.0530 0.8448 0.3149 0.8571 0.7007 0.2000 0.8568 0.6019 0.6619 0.6897 0.6143 0.8565 0.1668 0.6612 0.4966 0.5499 0.8103 0.7278 0.3586 0.8562 0.2478 0.4031 0.4570
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
6 6 8 6 8 6 6 6 6 6 6 8 6 6 8 6 6 6 6 6 6 8 6 6 9 9 9 6 7 1 6 6 6 6 6 1 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 18.99840 18.99840 18.99840 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 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
8470.0265 37682.9803 40848.4335
0.99996 0.00611 0.00637 -0.00609 0.99998 -0.00306 -0.00638 0.00302 0.99998
1
0.01023 0.00230 0.00212
0.21307 0.04789 0.04418
18.45 22.04 24.53 38.69 52.02 60.77 69.31 72.22 101.07 114.06 121.68 133.46 138.23 165.07 179.20 194.03 212.90 224.26 263.48 285.09 312.82 365.87 381.85 394.60 401.55 418.79 427.74 463.30 470.09 476.21 500.67 514.89 523.63 535.17 561.65 578.85 587.75 604.17 607.74 622.29 644.35 666.99 684.36 703.83 756.18 771.19 781.39 790.21 805.78 825.10 845.27 867.30 893.59 933.04 975.72 1002.49 1012.58 1034.10 1081.66 1096.26 1102.98 1115.76 1166.29 1208.33 1227.33 1237.06 1246.45 1270.30 1273.83 1296.29 1299.91 1332.07 1336.44 1341.21 1365.62 1372.82 1394.37 1399.31 1411.22 1446.67 1458.95 1527.79 1550.78 1560.85 1576.28 1590.39 1601.05 1605.81 1616.96 1618.75 1619.81 1626.47 1668.59 1682.12 1715.48 1720.73 1750.52 1786.97 1795.00 1808.75 1835.98 1848.66 1856.66 1867.26 1878.43 1880.45 1903.27 1912.10 1927.36 1939.66 1957.48 1975.05 1998.23 2008.14 2038.77 2052.06 2053.45 2077.87 2081.37 2082.93 2097.07 2102.87 2126.10 2154.27 2169.13 2215.07 2218.96 2224.45 2226.31 2246.36 2262.63 2282.09 2282.45 2286.69 2292.94 2308.61 2334.48 2341.54 2345.71 2349.95 2354.66 2363.52 2364.05 2372.42 2381.62 2389.65 2404.30 2415.23 2428.14 2569.51 2592.08 2604.44 2610.01 2757.34 2869.42 2882.70 4611.23 4618.04 4628.13 4630.36 4649.80 4693.37 4699.99 4704.75 4716.48 4719.17 4724.29 4724.94 4730.17 4757.30 4764.89 4781.25 4781.94 4818.49 4858.79 4864.55 4870.13 4896.25 4914.20 4921.61 4922.56 5310.42 5884.04
0.542692
0.573660
0.574604
0.475933
-1801.528808
-1801.497840
-1801.496895
-1801.595567
3.309475D-04
MUNgauss
RevisionA2.0
retrievium
17-Jul-2020
DUDE CCOC(=O)c1ccc(cc1)Oc2c(=O)c3ccc(c(c3oc2C(F)(F)F)C[NH+]4CCCC[C@H]4C)O C02440082
RHF
6-31G(d)
(6D,10F)
C1
506.179048
|X|Y|Z|
138.566565 56.569557 40.688315
68.323532
24
|36.858105|
|12.588469|36.858105|
|8.031304|13.331243|73.516695|
|5.275460|8.108695|25.649589|36.858105|
|4.613869|7.180434|15.290282|16.007104|73.516695|
|4.054827|5.178345|14.432206|12.770306|14.325009|36.858105|
|3.182137|3.952347|9.369236|7.698733|12.048638|13.682485|36.858105|
|2.682841|3.144674|7.124849|5.075575|8.085206|7.914596|13.818088|36.858105|
|2.666821|3.000918|6.855620|4.486714|6.803981|6.915101|8.012222|13.775935|36.858105|
|3.105893|3.424528|8.189425|5.026861|7.101834|7.917141|6.866956|7.893504|13.802256|36.858105|
|3.968906|4.561084|12.318009|7.554642|9.385541|13.747241|7.938438|6.861176|7.998268|13.742791|36.858105|
|2.250969|2.468117|5.372569|3.387307|5.360580|4.608089|5.276966|8.129737|13.791459|7.876853|5.196886|73.516695|
|2.126061|2.270296|4.862335|2.945575|4.652993|3.815634|4.053643|5.395066|8.068084|6.628947|4.496236|25.340062|36.858105|
|2.084919|2.215063|4.691978|2.817652|4.481988|3.548385|3.716403|4.665442|6.178987|5.515773|4.100104|13.930344|12.729981|36.858105|
|2.167034|2.338150|4.967073|3.038244|4.864856|3.837898|4.108849|5.117835|6.259476|5.421858|4.259388|12.276711|8.102489|16.013224|73.516695|
|1.890840|1.964280|4.061366|2.374082|3.811619|2.855524|2.907224|3.439375|4.274854|4.132644|3.286558|9.115569|7.636783|12.935143|14.388085|36.858105|
|1.791339|1.848993|3.757938|2.179259|3.538622|2.544320|2.573659|2.935740|3.445498|3.384450|2.857609|6.874189|4.999987|7.583160|11.740440|13.606698|36.858105|
|1.631945|1.663382|3.326315|1.905707|3.116942|2.175300|2.181825|2.439262|2.806795|2.799309|2.425962|5.539076|3.887995|5.057607|7.967858|7.907181|13.907865|36.858105|
|1.563097|1.582921|3.156881|1.799134|2.940183|2.049791|2.048744|2.293578|2.660692|2.670494|2.301467|5.331499|3.778848|4.475487|6.730946|6.841676|7.946370|13.594596|36.858105|
|1.624251|1.649107|3.320260|1.897596|3.081012|2.193372|2.195658|2.498006|2.974035|2.979575|2.497862|6.152828|4.563885|5.045441|7.078210|7.811036|6.809685|7.846297|13.728427|36.858105|
|1.785553|1.834637|3.761480|2.175057|3.498379|2.584460|2.608364|3.055830|3.792766|3.738492|2.990567|8.223406|6.838393|7.710205|9.485910|13.826897|8.004581|6.932257|8.021274|13.656894|36.858105|
|1.819387|1.875266|3.868700|2.245686|3.599200|2.699132|2.734634|3.254926|4.145929|4.050492|3.151366|9.436616|8.051350|6.749475|8.441830|8.013579|5.246573|4.652157|5.323081|8.217091|14.132354|73.516695|
|1.972556|2.067442|4.346474|2.571790|4.090176|3.201852|3.307265|4.129772|5.626515|5.193813|3.774556|14.548733|14.362392|7.798998|9.614348|6.885633|4.574398|3.837432|4.028337|5.306341|8.081766|24.894379|36.858105|
|1.901951|1.987794|4.136533|2.439348|3.910859|2.980239|3.074799|3.744087|4.804301|4.500332|3.446029|11.338315|7.438426|4.884339|6.910711|4.486460|3.381207|3.011545|3.235384|4.140229|5.285239|14.652914|12.641223|36.858105|
|1.985900|2.109276|4.420573|2.657882|4.276065|3.293294|3.483907|4.330076|5.443966|4.828930|3.719833|12.618557|6.614040|4.359859|6.565929|3.759617|2.947557|2.603900|2.710783|3.285899|4.069835|9.725234|8.083641|14.669842|97.533100|
|1.942760|1.992594|4.123370|2.370372|3.769206|2.836905|2.812388|3.261486|4.119633|4.226961|3.354122|8.621612|5.569871|4.111207|5.972568|3.976808|3.109851|2.852708|3.126584|3.999129|4.793233|12.583324|8.223328|14.415741|20.108236|97.533100|
|1.679200|1.749892|3.569912|2.104423|3.437763|2.501316|2.612952|3.127426|3.752474|3.463034|2.794487|8.641336|5.552292|4.133839|5.995630|4.035376|3.158037|2.908200|3.203910|4.115909|4.906462|12.917615|8.246387|14.299084|20.067552|20.158457|97.533100|
|1.529307|1.541101|3.075614|1.745940|2.844897|1.994038|1.986484|2.234264|2.627938|2.655423|2.261636|5.376741|3.795935|3.824754|5.567662|5.008603|4.429321|4.983333|7.509421|12.650383|7.572872|12.384103|4.660216|4.094681|7.212893|9.428490|9.640933|36.858105|
|1.439311|1.462602|2.910709|1.669839|2.744795|1.907667|1.933046|2.195144|2.547031|2.499575|2.128378|5.333843|3.667309|3.514359|5.167927|4.280156|3.715777|3.974011|5.297082|7.562168|6.054363|11.541781|4.621529|4.370996|7.649392|9.659020|11.483692|12.614192|53.358707|
|1.508855|1.543838|3.097137|1.789709|2.934030|2.070220|2.114221|2.439733|2.869143|2.774409|2.317605|6.193367|4.339862|3.963138|5.685990|4.691661|3.839494|3.884558|4.890657|7.193233|6.824933|15.086994|5.828742|5.571036|9.247291|11.711929|15.572897|9.346747|25.684715|0.500000|
|1.333551|1.361892|2.691336|1.553980|2.580651|1.762443|1.807465|2.049515|2.321876|2.236295|1.929680|4.847877|3.253060|3.248560|4.920221|3.948871|3.636798|4.003758|5.207825|6.317332|5.072157|8.755701|3.825116|3.545712|6.565509|7.509489|9.307939|7.654158|17.221786|0.257811|36.858105|
|1.262164|1.296375|2.551731|1.483700|2.484150|1.677030|1.740346|1.977215|2.200533|2.083478|1.809840|4.612678|2.978805|2.880511|4.455471|3.277772|2.996799|3.150937|3.751846|4.362923|3.955425|7.284965|3.463512|3.394738|6.486357|7.032174|9.392728|4.960326|10.370415|0.198813|12.525833|36.858105|
|1.208557|1.234329|2.415431|1.395745|2.339297|1.563776|1.610001|1.806521|2.000731|1.920180|1.687240|4.113522|2.599811|2.462629|3.850023|2.737521|2.506890|2.629890|3.110692|3.598600|3.279860|6.248343|3.043012|3.147346|6.092077|6.795785|8.744278|4.351621|8.811325|0.164928|7.589544|12.490390|36.858105|
|1.286516|1.308273|2.571124|1.477788|2.458687|1.662319|1.695641|1.901974|2.138359|2.079975|1.815940|4.393918|2.797193|2.574224|3.966249|2.846766|2.538067|2.630282|3.145791|3.812967|3.518434|7.080115|3.402981|3.681080|6.916390|8.280451|10.449255|4.935584|10.431846|0.200430|6.567809|7.613810|12.478206|36.858105|
|1.363457|1.376763|2.716264|1.548337|2.553902|1.746667|1.758641|1.967118|2.250442|2.233581|1.938608|4.597156|3.020963|2.827357|4.284986|3.253411|2.892521|3.067022|3.861389|4.909052|4.231664|8.395217|3.742712|3.873333|7.011450|9.087942|10.309782|7.506065|16.992332|0.257668|7.608851|6.430834|7.453293|12.435003|36.858105|
|1.297312|1.303782|2.554627|1.449614|2.398122|1.619934|1.624407|1.798220|2.036699|2.034390|1.789889|4.091711|2.664684|2.565867|3.952667|2.980985|2.747320|2.999087|3.815944|4.566978|3.766196|7.026798|3.183696|3.209502|5.989029|7.539527|8.208151|6.923573|12.443534|0.182398|7.117993|5.789884|6.815152|8.825961|17.582202|0.500000|
|1.450680|1.454335|2.876200|1.625019|2.660441|1.832712|1.819669|2.019879|2.335571|2.372277|2.061193|4.694231|3.060131|2.785654|4.218923|3.122082|2.729778|2.826315|3.457213|4.404009|4.022329|8.408165|3.859521|4.206286|7.541203|10.883080|10.644961|6.392785|10.256209|0.195465|4.930047|4.360306|4.884708|7.551478|12.470670|0.245260|36.858105|
|1.432404|1.440261|2.835769|1.606209|2.643495|1.799725|1.792985|1.977024|2.248392|2.267192|1.998907|4.428741|3.011172|3.405945|5.328484|4.622042|5.248409|7.958838|14.241633|8.191628|5.313361|7.293135|3.232223|2.753993|5.278532|6.116618|6.269479|6.781765|6.732671|0.119132|5.120348|3.663090|3.121140|3.099993|3.836526|0.111842|3.359999|73.516695|
|17.562497|8.905188|10.206640|4.276590|7.108794|3.362933|2.761693|2.360228|2.327300|2.643437|3.250084|3.558203|1.898109|1.868970|3.451976|1.711874|1.635217|1.502497|1.441439|1.490092|1.622897|2.931510|1.773481|1.718356|4.028407|3.946369|3.452730|1.409727|1.812084|0.038610|1.240032|1.177580|1.131067|1.199863|1.267107|0.033623|1.344114|2.366076|0.500000|
|17.571554|8.849821|12.863022|4.898667|7.456646|3.975602|3.115051|2.669403|2.699303|3.187410|4.043463|4.061856|2.190081|2.183480|4.049677|1.991800|1.902056|1.731529|1.648380|1.702013|1.868285|3.347569|2.024822|1.924296|4.462173|4.429190|3.817384|1.591813|2.019289|0.043060|1.374049|1.290942|1.231660|1.309901|1.398115|0.037050|1.485338|2.680921|0.300879|0.500000|
|17.571964|8.849814|12.863072|4.899357|7.457233|3.976606|3.115373|2.669454|2.699553|3.189797|4.046491|4.067583|2.164880|2.089221|3.801938|1.901410|1.783768|1.630799|1.577619|1.653707|1.817555|3.328402|2.033435|1.986021|4.677269|4.622385|3.925827|1.570485|2.013870|0.043149|1.360588|1.288376|1.240068|1.329207|1.410083|0.037180|1.513971|2.572571|0.300885|0.300606|0.500000|
|8.809167|17.627317|16.520445|7.274225|12.919559|4.758044|3.810027|3.032274|2.845615|3.164532|4.089225|4.196815|2.177848|2.162861|4.119267|1.919921|1.829078|1.644104|1.551162|1.601162|1.776064|3.192454|1.968615|1.873667|4.449028|4.186603|3.742368|1.487224|1.920779|0.041266|1.324607|1.261080|1.195945|1.258867|1.323030|0.034913|1.386025|2.511868|0.211549|0.211119|0.172937|0.500000|
|8.809492|17.627482|16.520224|7.276254|12.922150|4.759666|3.810547|3.032308|2.845876|3.166823|4.092289|4.203058|2.153191|2.071634|3.860717|1.839024|1.723727|1.557611|1.492093|1.560973|1.732554|3.175899|1.976468|1.930140|4.660750|4.347579|3.843722|1.469883|1.916134|0.041343|1.312600|1.258697|1.203588|1.275867|1.333093|0.035021|1.409058|2.422592|0.211559|0.172940|0.211124|0.302399|0.500000|
|3.047012|3.870754|8.597145|7.208137|13.591054|8.943315|17.757637|8.932299|5.675381|4.952108|5.659408|7.570219|3.386591|3.173520|6.263375|2.556033|2.311018|1.985632|1.863856|1.977268|2.307475|4.267796|2.838988|2.680119|6.806193|5.535101|5.265336|1.801046|2.402255|0.053282|1.668812|1.620531|1.503904|1.571650|1.616530|0.041691|1.662538|2.931145|0.074982|0.081662|0.081655|0.106635|0.106618|0.500000|
|2.357359|2.736480|5.925732|4.123853|6.968881|5.621278|8.877754|17.753147|8.955661|5.642941|4.948971|13.361983|5.040143|4.406223|8.617921|3.296688|2.839195|2.372473|2.231745|2.421846|2.939749|5.553911|3.926181|3.601961|9.431755|6.889457|7.016190|2.170349|2.952700|0.067135|2.057336|2.013619|1.828981|1.903373|1.940971|0.049262|1.965184|3.434227|0.058654|0.064991|0.064978|0.074331|0.074309|0.212976|0.500000|
|2.924732|3.088312|7.094684|4.091661|5.930458|5.639572|4.950343|5.622235|8.890474|17.734232|8.915448|12.614897|7.165690|5.852709|9.375446|4.607450|3.663902|3.048728|2.960777|3.378780|4.305384|8.452567|6.038764|5.078227|11.429609|11.268792|8.493164|3.012885|3.776834|0.085717|2.422262|2.218291|2.048842|2.251637|2.467708|0.062138|2.664965|4.426651|0.069645|0.084496|0.084648|0.079111|0.079234|0.107535|0.124152|0.500000|
|4.677514|5.067638|13.970577|6.957204|8.631375|8.931043|5.648637|4.949693|5.678773|8.938149|17.766580|7.455387|3.872124|3.623868|6.575057|3.055146|2.707380|2.343211|2.237331|2.413115|2.827628|5.253151|3.409299|3.153948|7.462390|7.178291|5.821739|2.208253|2.794315|0.061413|1.851356|1.725621|1.622250|1.754205|1.888386|0.048752|2.028679|3.489071|0.102626|0.135587|0.135857|0.121494|0.121686|0.124472|0.107521|0.215594|0.500000|
|1.836264|1.909072|3.875262|2.261446|3.689711|2.628075|2.672009|3.016999|3.448821|3.361076|2.900802|6.650739|4.564690|7.039470|12.999892|8.941275|17.746064|8.946741|5.638962|4.921408|5.692038|7.526320|3.965816|3.020310|6.133407|6.238469|6.311629|3.544927|4.203056|0.088862|3.065255|2.623839|2.225748|2.237965|2.493757|0.066142|2.375693|7.498927|0.046592|0.054379|0.050269|0.053000|0.049193|0.067053|0.081206|0.097918|0.075939|0.500000|
|1.559155|1.584465|3.134422|1.790024|2.949375|2.011736|2.014447|2.216473|2.492587|2.491608|2.212799|4.811233|3.242448|4.107673|6.866373|5.625863|8.952699|17.720253|8.871307|5.611461|4.982957|6.551055|3.164388|2.575556|5.121859|5.535061|5.632739|4.069393|4.572802|0.090113|3.476119|2.813872|2.384366|2.353106|2.700108|0.074732|2.491481|12.796401|0.040117|0.046066|0.043050|0.043788|0.041187|0.051483|0.060111|0.074227|0.059766|0.214649|0.500000|
|1.610429|1.612549|3.229061|1.818375|2.940994|2.079336|2.044893|2.286778|2.722802|2.816881|2.393375|5.497480|3.865497|3.752082|5.452933|4.691142|4.029059|4.315443|5.877167|8.971398|6.915338|12.784148|4.880150|4.434858|7.679630|10.964124|10.040904|17.706482|12.408290|0.223808|5.616000|4.154866|3.884595|4.687344|7.160074|0.176424|7.625131|9.418979|0.041094|0.046559|0.046280|0.042918|0.042701|0.051184|0.060930|0.090745|0.065554|0.091647|0.099647|0.500000|
|1.439870|1.442773|2.850883|1.610064|2.637260|1.813843|1.800812|1.997426|2.306583|2.341526|2.037998|4.616618|3.155409|3.246891|4.898489|4.163412|3.963434|4.717764|7.206469|8.885549|5.591357|8.919682|3.695874|3.332259|6.114065|7.733901|7.849313|17.674741|12.362335|0.182073|7.078783|4.617185|4.186057|4.563687|6.838741|0.206698|5.667680|14.289469|0.037078|0.041703|0.040988|0.038805|0.038231|0.045740|0.054019|0.072892|0.055735|0.090231|0.112347|0.301652|0.500000|
|1.273091|1.292328|2.536138|1.454968|2.420857|1.633080|1.662263|1.859310|2.088564|2.037697|1.784269|4.261217|2.816010|2.859823|4.421166|3.472743|3.339999|3.825251|5.047572|5.595482|4.305248|7.228118|3.232723|3.019732|5.710168|6.585415|7.679954|7.029531|12.432596|0.181721|17.605077|8.788386|6.836371|5.824434|7.024063|0.217658|4.626408|9.835421|0.033006|0.036513|0.036055|0.034972|0.034572|0.042828|0.051628|0.061265|0.047982|0.079104|0.095222|0.145140|0.214879|0.500000|
|1.375041|1.410363|2.797502|1.622554|2.693431|1.850235|1.907362|2.178228|2.472756|2.359908|2.023856|5.208718|3.559558|3.701426|5.569540|4.685303|4.382400|4.882596|6.365199|7.456742|5.936325|9.384145|4.069229|3.562700|6.633894|7.347991|9.052557|7.274722|12.376936|0.221967|17.668652|8.803487|5.509913|4.911607|5.576068|0.145625|4.124617|10.397591|0.035448|0.039485|0.038778|0.038258|0.037617|0.048827|0.060918|0.070713|0.053610|0.100373|0.114867|0.146537|0.181376|0.301875|0.500000|
|1.199496|1.233682|2.416005|1.407135|2.369603|1.580286|1.645899|1.859701|2.040520|1.925073|1.689425|4.230515|2.691331|2.664325|4.209375|3.014665|2.847826|3.023219|3.504865|3.838382|3.482732|6.180500|3.018231|2.915016|5.728387|6.033509|7.793498|4.137844|7.581775|0.145145|8.980207|17.574532|8.787365|5.515954|4.842161|0.129799|3.531575|6.217385|0.031192|0.034091|0.033870|0.033492|0.033284|0.042880|0.052935|0.056355|0.044743|0.070338|0.076707|0.096944|0.111326|0.213790|0.213606|0.500000|
|1.311686|1.356517|2.684590|1.573160|2.634695|1.793694|1.881304|2.166985|2.415642|2.246195|1.930683|5.180590|3.335277|3.142741|4.823116|3.479974|3.084389|3.121668|3.602101|4.281379|4.164502|7.982449|3.912931|3.876137|7.399649|7.688387|11.234094|4.613696|9.321291|0.209420|8.878644|17.518268|8.822620|6.784603|5.620331|0.132810|4.159475|5.976686|0.033905|0.037156|0.037195|0.036619|0.036656|0.048563|0.061852|0.066027|0.050628|0.075391|0.076620|0.110881|0.113740|0.173182|0.214758|0.303797|0.500000|
|1.154345|1.173516|2.283993|1.313352|2.204386|1.460158|1.494687|1.660662|1.829966|1.772833|1.573424|3.704270|2.333853|2.253059|3.559837|2.525973|2.369586|2.537091|3.015750|3.373116|2.988374|5.520940|2.683620|2.732381|5.347945|6.012741|7.287038|4.109252|7.668684|0.135561|6.791309|8.856029|17.527452|8.845613|6.681333|0.198881|4.485675|5.586848|0.030101|0.032744|0.032864|0.031643|0.031750|0.038907|0.046534|0.052545|0.042297|0.058676|0.064865|0.101471|0.116231|0.199875|0.139392|0.215183|0.173495|0.500000|
|1.165265|1.194072|2.329544|1.351179|2.276633|1.508802|1.562799|1.751195|1.916602|1.825132|1.613236|3.928938|2.429803|2.281999|3.612291|2.473530|2.268425|2.342694|2.689922|3.057706|2.881992|5.531945|2.801574|2.954031|5.879611|6.312816|8.250801|3.536626|6.633228|0.132380|5.520658|8.836332|17.587404|8.856196|5.468352|0.139463|4.079297|4.757494|0.030364|0.032852|0.033204|0.032155|0.032483|0.040788|0.049613|0.053537|0.042961|0.056807|0.059561|0.090143|0.094153|0.139503|0.123408|0.208648|0.215237|0.303582|0.500000|
|1.234874|1.250468|2.442470|1.397571|2.330730|1.558221|1.581513|1.754517|1.955777|1.918472|1.696405|3.947283|2.467172|2.273903|3.553188|2.480778|2.240987|2.323989|2.737842|3.224387|2.991064|5.957254|2.946551|3.234197|6.251939|7.483713|8.860133|4.099427|7.598914|0.145907|4.918498|5.527425|8.830289|17.582811|8.970937|0.213958|7.019483|4.875182|0.032102|0.034844|0.035531|0.033376|0.033975|0.040899|0.048653|0.057512|0.045816|0.055571|0.058571|0.112223|0.109286|0.130381|0.108105|0.123409|0.139076|0.215618|0.210966|0.500000|
|1.341192|1.371287|2.709151|1.565857|2.602662|1.774802|1.821815|2.063170|2.329309|2.242001|1.938964|4.858530|3.071787|2.735249|4.186042|2.949798|2.565176|2.587043|3.027401|3.729895|3.636140|7.701545|3.822201|4.359014|8.114059|9.587368|13.378379|4.594155|9.375881|0.211671|5.713927|6.791920|8.823219|17.506534|8.874768|0.173746|7.020819|5.131678|0.034648|0.037789|0.038571|0.036548|0.037250|0.046767|0.057543|0.067268|0.051642|0.063090|0.063821|0.124916|0.112657|0.133370|0.127831|0.138859|0.197844|0.173414|0.215718|0.304085|0.500000|
|1.547866|1.559427|3.111676|1.765079|2.875117|2.013588|2.002287|2.244836|2.634346|2.671799|2.283459|5.366222|3.515351|3.070987|4.585165|3.361122|2.839889|2.849573|3.405934|4.450752|4.368544|9.934800|4.642481|5.407710|9.245663|14.831947|13.801389|5.967781|9.499231|0.211734|4.594647|4.176629|4.463561|6.634965|8.756553|0.173024|17.560904|5.647074|0.039627|0.043890|0.045033|0.041092|0.042019|0.050431|0.060437|0.084154|0.062025|0.068722|0.069015|0.203687|0.137169|0.114099|0.111358|0.093904|0.117242|0.109406|0.107425|0.164912|0.201002|0.500000|
|1.485925|1.477078|2.917036|1.632847|2.661600|1.833192|1.798292|1.977197|2.293833|2.375995|2.078952|4.528646|2.969565|2.764397|4.201503|3.146659|2.792370|2.934260|3.631933|4.567514|4.041448|8.085869|3.669036|3.830188|6.952947|10.125277|9.086632|6.787542|8.900447|0.163131|4.448494|3.757517|4.030657|5.485187|8.691314|0.216261|17.617845|6.369985|0.038223|0.042499|0.043120|0.039080|0.039558|0.045546|0.052942|0.074970|0.057508|0.067289|0.072027|0.251304|0.175296|0.120882|0.107213|0.087566|0.098699|0.107380|0.094686|0.145297|0.140675|0.300133|0.500000|
|1.378324|1.378902|2.706494|1.526670|2.512531|1.705120|1.693159|1.862639|2.121733|2.152823|1.899265|4.208666|2.667483|2.427409|3.747583|2.658921|2.363935|2.440246|2.906702|3.530340|3.282595|6.734671|3.268705|3.650702|6.845237|9.412940|9.263606|4.742207|7.533911|0.146111|4.120266|3.892967|4.647796|7.219363|8.940827|0.206579|17.595691|5.109976|0.035641|0.039023|0.040048|0.036473|0.037301|0.043276|0.050506|0.066326|0.052095|0.058165|0.060849|0.149111|0.123737|0.110332|0.096481|0.089788|0.102990|0.121237|0.112099|0.222109|0.184403|0.302624|0.304235|0.500000|
|1.399491|1.405618|2.752409|1.556994|2.572141|1.731129|1.723272|1.884470|2.118018|2.136948|1.908286|4.115103|2.748489|3.154944|5.081630|4.159889|4.999022|7.766842|9.981642|6.060020|4.450182|6.226115|2.873036|2.461592|4.810969|5.452997|5.564908|5.074713|5.424396|0.098793|4.212244|3.199202|2.757531|2.705100|3.234821|0.094505|2.884254|35.669267|0.036236|0.041042|0.039087|0.038495|0.036877|0.044253|0.051209|0.064521|0.052177|0.116667|0.230613|0.117520|0.161454|0.126529|0.133037|0.087033|0.082272|0.077705|0.066933|0.067509|0.070419|0.076243|0.085139|0.070080|0.500000|
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