Version2.0
2020-01-16T14:45:58Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
10-Sep-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCNC(=O)[C@@]1(C[C@H]([C@H]([C@H](C1)OCc2cccc(c2)OC(F)(F)F)O)O)OCc3ccccc3C#N C37423579
RHF
6-31G(d)
(6D,7F)
CCNC(=O)[C@@]1(C[C@H]([C@H]([C@H](C1)OCc2cccc(c2)OC(F)(F)F)O)O)OCc3ccccc3C#N
C01[X(C25H27F3N2O6)]
183
C1
594
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@@H](O)[C@H]([C@H](C1)OCc1cccc(c1)OC(F)(F)F)O
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@@H](O)[C@H]([C@H](C1)OCc1cccc(c1)OC(F)(F)F)O
CCNC(=O)[C@@]1(C[C@@H](O)[C@@H](O)[C@H](C1)OCc2cccc(OC(F)(F)F)c2)OCc3ccccc3C#N
InChIKey=AHMOIPIQEFFKSV-GBAAUQCPSA-N
InChI=1S/C25H27F3N2O6/c1-2-30-23(33)24(35-15-18-8-4-3-7-17(18)13-29)11-20(31)22(32)21(12-24)34-14-16-6-5-9-19(10-16)36-25(26,27)28/h3-10,20-22,31-32H,2,11-12,14-15H2,1H3,(H,30,33)/t20-,21+,22-,24+/m1/s1
InChI=1/C25H27F3N2O6/c1-2-30-23(33)24(35-15-18-8-4-3-7-17(18)13-29)11-20(31)22(32)21(12-24)34-14-16-6-5-9-19(10-16)36-25(26,27)28/h3-10,20-22,31-32H,2,11-12,14-15H2,1H3,(H,30,33)/t20-,21+,22-,24+/m1/s1/f/h30H
CCNC(=O)[C@@]1(C[C@H]([C@H]([C@H](C1)OCc2cccc(c2)OC(F)(F)F)O)O)OCc3ccccc3C#N
C01[X(C25H27F3N2O6)]
183
C01
594
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@@H](O)[C@H]([C@H](C1)OCc1cccc(c1)OC(F)(F)F)O
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@@H](O)[C@H]([C@H](C1)OCc1cccc(c1)OC(F)(F)F)O
CCNC(=O)[C@@]1(C[C@@H](O)[C@@H](O)[C@H](C1)OCc2cccc(OC(F)(F)F)c2)OCc3ccccc3C#N
InChIKey=AHMOIPIQEFFKSV-GBAAUQCPSA-N
InChI=1S/C25H27F3N2O6/c1-2-30-23(33)24(35-15-18-8-4-3-7-17(18)13-29)11-20(31)22(32)21(12-24)34-14-16-6-5-9-19(10-16)36-25(26,27)28/h3-10,20-22,31-32H,2,11-12,14-15H2,1H3,(H,30,33)/t20-,21+,22-,24+/m1/s1
InChI=1/C25H27F3N2O6/c1-2-30-23(33)24(35-15-18-8-4-3-7-17(18)13-29)11-20(31)22(32)21(12-24)34-14-16-6-5-9-19(10-16)36-25(26,27)28/h3-10,20-22,31-32H,2,11-12,14-15H2,1H3,(H,30,33)/t20-,21+,22-,24+/m1/s1/f/h30H
3919.8141751799
-1818.8354141
1-A
24648.5727
133
461
594
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11.43250
-0.5867 -0.3506 0.3801
0.7821
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-227.4767 -184.0690 -212.7218 -41.0993 -9.9346 2.9769
|XX|YY|ZZ|XY|XZ|YZ|
-19.3875 24.0202 -4.6326 -41.0993 -9.9346 2.9769
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-438.2890 67.7535 30.7808 13.0427 -80.7810 -58.2003 -7.4704 -49.1648 -11.2490 11.7294
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508.18212
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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|
2.9514 11.6826 14.0986 18.2200 18.5484 23.2140 28.6820 49.2222 52.6022 66.7227 80.7604 83.1165 98.8873 105.3038 109.7984 128.2237 137.5773 142.8302 165.2915 176.0630 190.2327 201.1363 219.0690 223.3918 241.5182 250.4336 254.2752 268.8266 279.4637 293.9650 310.3360 321.3866 328.8817 343.6119 370.9157 375.8407 381.1879 417.5233 435.5711 445.1228 459.3441 474.8116 493.7380 498.9285 514.8651 526.2573 528.3311 533.9554 553.4348 574.1329 598.6704 607.8236 615.5931 635.4470 659.3348 664.8171 676.1662 690.6694 695.1545 702.0716 723.8818 742.3231 775.2818 781.1527 793.0838 829.0211 845.8612 861.7899 867.2988 879.4647 896.4362 896.7308 932.9690 956.0873 966.6036 973.4014 989.1022 1002.7504 1008.0152 1034.5867 1040.7224 1045.6198 1076.5668 1090.0899 1092.4417 1104.4880 1107.9801 1126.3149 1134.2696 1138.1101 1142.9697 1147.7509 1157.5700 1167.3767 1181.3098 1187.8302 1199.8162 1212.5333 1224.2551 1228.7766 1247.4618 1253.1500 1261.1037 1263.9038 1276.9457 1285.7148 1293.6330 1307.3812 1317.4990 1322.5871 1328.6166 1337.3577 1345.6286 1359.4119 1377.7310 1381.5050 1388.9313 1405.6461 1411.2696 1417.1389 1419.2430 1425.7473 1433.2615 1440.9556 1447.2907 1453.7270 1471.4095 1472.7451 1499.6272 1516.1455 1531.8491 1545.3451 1559.7185 1570.3829 1573.8509 1574.5112 1588.0230 1604.6211 1617.0321 1617.5952 1635.9296 1638.1913 1643.1992 1650.7149 1658.9067 1663.9570 1667.5062 1668.8709 1673.6497 1713.7791 1774.0864 1796.5159 1805.5621 1818.8669 1921.0345 2598.0493 3159.2561 3168.3551 3204.6092 3214.9805 3221.0000 3221.0905 3229.5364 3241.0016 3246.6182 3261.7138 3262.0638 3284.3116 3284.6798 3298.3260 3307.9863 3310.6227 3351.1440 3371.2107 3379.9392 3385.5994 3399.8109 3405.1473 3425.0627 3438.3602 3891.6936 4077.3222 4118.1640
7.3610 6.7145 4.0704 6.1971 4.4556 7.6963 4.8404 6.0210 4.2883 5.4774 5.4728 4.4264 3.6422 7.1197 6.2281 5.7984 5.7171 4.4578 4.8429 4.4864 3.8957 5.2388 5.9116 3.0253 1.7716 2.0458 2.8416 2.0597 4.9616 1.9632 4.4622 3.7257 4.5333 5.4111 10.8612 4.6302 3.7105 3.6940 4.3159 6.5776 4.8373 3.9651 3.3582 5.9970 3.2910 2.6459 1.5947 7.2178 8.0835 1.8735 1.6723 6.6849 5.5410 4.7625 6.0031 4.8414 3.5920 10.1468 10.9189 3.1470 6.0934 4.8560 3.1980 2.8275 3.1062 5.4558 4.0519 2.0355 1.3216 1.7606 1.9729 3.2393 4.4331 2.9258 3.6898 5.3017 1.8485 1.2955 1.3234 2.5921 1.5373 1.8915 3.5384 1.3856 6.2015 2.7922 1.3320 3.3819 1.4870 2.5983 2.4737 1.8023 1.9277 2.4526 2.4450 2.0317 2.1912 2.8566 2.6171 3.0342 2.2678 1.4124 2.3933 2.1121 2.5583 1.9266 2.3896 2.5273 1.8113 3.2708 2.0425 2.0550 1.8918 1.9163 1.4848 11.5372 3.7784 1.1204 1.2922 1.1438 1.1675 1.4318 9.6678 1.3741 1.3706 1.6797 2.4669 1.9782 1.4434 1.4245 1.4008 1.5117 1.5096 1.4257 1.3686 1.4287 1.6488 1.7000 2.1624 2.0957 1.1319 1.0434 1.0477 1.1068 1.9364 2.2723 1.2297 1.1379 1.0869 2.1615 5.6157 5.8007 5.5013 5.8880 9.7032 12.7043 1.0801 1.0719 1.0386 1.0852 1.0631 1.0659 1.0946 1.0611 1.0662 1.1046 1.1021 1.1025 1.1034 1.0983 1.0973 1.0942 1.0898 1.0887 1.0933 1.0929 1.0979 1.0963 1.0935 1.0929 1.0784 1.0658 1.0672
0.0000 0.0005 0.0005 0.0012 0.0009 0.0024 0.0023 0.0086 0.0070 0.0144 0.0210 0.0180 0.0210 0.0465 0.0442 0.0562 0.0638 0.0536 0.0780 0.0819 0.0831 0.1249 0.1672 0.0890 0.0609 0.0756 0.1082 0.0877 0.2283 0.1000 0.2532 0.2267 0.2889 0.3764 0.8804 0.3854 0.3177 0.3794 0.4824 0.7678 0.6014 0.5267 0.4823 0.8795 0.5140 0.4317 0.2623 1.2124 1.4587 0.3639 0.3531 1.4551 1.2372 1.1330 1.5376 1.2607 0.9676 2.8518 3.1088 0.9139 1.8812 1.5766 1.1325 1.0166 1.1511 2.2092 1.7081 0.8907 0.5857 0.8023 0.9341 1.5347 2.2735 1.5758 2.0312 2.9597 1.0655 0.7675 0.7923 1.6347 0.9810 1.2184 2.4162 0.9701 4.3606 2.0069 0.9634 2.5278 1.1272 1.9829 1.9040 1.3989 1.5219 1.9693 2.0102 1.6890 1.8585 2.4745 2.3111 2.6992 2.0793 1.3068 2.2426 1.9879 2.4578 1.8764 2.3562 2.5452 1.8525 3.3710 2.1243 2.1655 2.0183 2.0865 1.6605 12.9735 4.2946 1.3043 1.5163 1.3534 1.3855 1.7148 11.7012 1.6810 1.6915 2.0915 3.1468 2.5280 1.9125 1.9293 1.9366 2.1270 2.1637 2.0715 1.9974 2.0868 2.4498 2.5789 3.3313 3.2309 1.7848 1.6498 1.6667 1.7769 3.1396 3.7068 2.0146 1.8672 1.7938 3.7404 10.4137 11.0304 10.5668 11.4769 21.0978 50.5237 6.3515 6.3400 6.2842 6.6086 6.4986 6.5157 6.7265 6.5672 6.6212 6.9236 6.9096 7.0065 7.0142 7.0401 7.0746 7.0657 7.2108 7.2904 7.3590 7.3809 7.4769 7.4898 7.5582 7.6123 9.6231 10.4396 10.6637
0.5588 0.4724 1.5858 0.5351 0.4424 0.2299 0.3061 2.0862 0.2996 2.6989 1.7906 3.2095 2.4228 0.9441 5.4672 5.9578 3.0551 5.7102 1.4329 4.8238 4.2733 0.4430 1.6645 3.2833 26.5607 40.9972 13.2069 1.7822 1.3783 2.5200 3.0968 13.2667 0.2798 27.6488 1.8476 10.6564 3.0276 0.8659 1.5543 0.8447 16.6726 23.8643 4.1489 0.1730 7.2873 67.0013 109.1176 1.5037 3.4715 74.7837 40.1049 5.7070 3.7932 5.8586 10.8422 10.8198 29.2567 6.7576 13.0104 33.1560 6.4981 2.7040 7.4672 22.2459 12.0585 0.1184 10.5884 7.1194 51.3798 4.9210 28.1937 4.4191 2.9541 8.0070 13.0878 5.9044 1.9893 0.3478 4.2288 19.1472 5.0499 20.4681 9.0094 1.6802 2.2881 31.7982 0.0356 17.2646 3.5086 61.9519 8.2047 8.4918 5.2519 40.1167 28.8624 15.0097 32.3155 14.7354 21.1250 14.8735 16.7087 17.3237 155.9604 57.9871 188.9038 88.7443 17.7432 97.6774 51.4069 69.3978 22.4516 6.7623 66.6110 51.1144 97.4026 355.1740 24.9246 16.2663 56.3193 2.9204 2.5631 2.2994 412.9503 16.7648 14.9884 20.9973 605.2696 323.0430 33.7462 15.4894 2.7712 69.4071 52.3500 47.5424 13.1801 47.0385 27.6370 15.9931 20.0891 24.3434 1.1489 6.7344 11.8012 6.0286 5.9028 30.0954 8.5772 8.4838 9.6555 380.5314 3.5598 24.2674 10.7829 31.4832 279.3953 43.9935 52.4322 65.5642 25.6200 33.3645 13.8407 34.0017 38.6487 25.6553 15.2821 20.8169 24.8467 43.9784 13.0368 33.5781 4.6878 27.3968 11.1494 2.5403 20.8428 12.4153 16.0866 8.0438 2.6437 1.1939 61.0121 91.9208 71.1111
1.0188 0.4691 3.7549 0.4011 1.5217 1.2211 3.2216 0.4394 0.9792 0.6540 1.8560 0.2985 1.0436 3.6039 1.2726 2.5909 0.4861 1.8801 1.1140 0.6455 0.3065 1.2827 1.6867 3.2153 1.0290 1.6244 2.2763 0.6226 2.5291 0.7108 0.2786 0.7507 1.0578 1.9693 1.5983 1.9349 0.4641 0.9805 3.2645 3.5417 1.4569 1.5911 0.8560 2.9925 1.8759 1.0695 2.6216 0.3388 1.3819 0.9873 0.5076 3.8259 1.6192 3.5296 2.1743 3.0663 2.7647 1.4681 1.3213 1.0708 2.3709 1.0412 2.8802 2.1375 2.0239 11.6908 16.9651 0.6680 0.5951 0.3736 5.5416 5.2893 2.3338 3.7266 4.7170 0.8146 8.2277 2.0473 1.0667 2.6553 1.6380 1.6678 0.7022 0.8813 27.4686 1.7727 0.2664 7.0590 1.6708 10.1597 19.0065 3.2880 0.3025 11.7261 6.5878 3.2814 4.7790 3.2740 19.9974 1.6167 2.2344 5.7987 8.3805 1.3246 4.2855 2.2286 5.4198 8.4470 0.7152 4.5870 16.1048 14.5320 2.3418 9.0995 3.5700 0.4496 13.3647 11.3988 6.6733 7.5693 12.3817 2.3822 3.6538 1.0068 1.2513 1.9455 2.2436 5.8887 2.6310 12.0098 2.6316 2.2371 1.9471 4.3719 3.2572 3.5410 7.7927 2.2485 2.6403 1.5256 8.2033 19.4363 18.3938 6.2005 3.9721 2.1334 4.3712 6.5832 4.0455 1.0704 14.7983 6.6855 49.4425 22.3860 5.8202 205.4088 62.3552 89.0596 77.3147 39.3795 117.5670 41.4773 60.4125 65.7106 89.0876 52.4662 42.4485 84.1577 61.4155 25.2548 59.1411 10.8734 60.1640 60.1582 117.0782 94.6792 185.9671 154.4082 99.6496 64.1849 33.6036 60.4075 109.0108
0.7494 0.7376 0.7491 0.7391 0.7500 0.7470 0.7496 0.7320 0.7487 0.7482 0.7156 0.7452 0.6704 0.7466 0.6432 0.7082 0.7209 0.4511 0.5424 0.6155 0.3800 0.4336 0.4447 0.7499 0.7189 0.7227 0.5838 0.5802 0.7264 0.7463 0.6957 0.3988 0.7350 0.2231 0.3859 0.7207 0.7015 0.6507 0.7478 0.2436 0.4670 0.4884 0.6836 0.2846 0.7418 0.4025 0.7384 0.3409 0.4860 0.7452 0.4605 0.6632 0.7500 0.7492 0.1354 0.7464 0.7021 0.6169 0.7166 0.7470 0.7239 0.4544 0.6923 0.2393 0.3734 0.0862 0.0927 0.5584 0.7429 0.7072 0.1571 0.1136 0.4874 0.2765 0.2188 0.1198 0.2441 0.7335 0.7438 0.4756 0.7002 0.7021 0.5179 0.7226 0.0985 0.4737 0.6403 0.5437 0.3827 0.4518 0.1270 0.2292 0.5346 0.6732 0.4839 0.6967 0.2687 0.2217 0.6027 0.5457 0.7101 0.3601 0.2173 0.2063 0.7499 0.2785 0.2611 0.6322 0.7497 0.1798 0.1612 0.2444 0.7088 0.6464 0.3002 0.7233 0.1767 0.7452 0.7495 0.7380 0.6908 0.7053 0.5138 0.5189 0.6900 0.5486 0.7294 0.6995 0.6368 0.7455 0.6056 0.7084 0.7423 0.4994 0.7155 0.6885 0.6837 0.6566 0.5192 0.5983 0.7462 0.7495 0.7418 0.6416 0.4876 0.7234 0.5503 0.7444 0.7385 0.7500 0.3880 0.7232 0.7215 0.6781 0.3990 0.2860 0.6633 0.0474 0.0158 0.2489 0.0487 0.6079 0.2867 0.0770 0.0561 0.6726 0.7494 0.5481 0.7406 0.3248 0.3870 0.1390 0.4964 0.6804 0.3537 0.6517 0.1498 0.1929 0.1860 0.2650 0.1641 0.2636 0.3124
0.8568 0.8490 0.8565 0.8500 0.8571 0.8552 0.8569 0.8453 0.8563 0.8559 0.8342 0.8540 0.8027 0.8549 0.7829 0.8292 0.8378 0.6217 0.7033 0.7620 0.5508 0.6049 0.6156 0.8571 0.8365 0.8390 0.7373 0.7343 0.8415 0.8547 0.8206 0.5702 0.8472 0.3648 0.5569 0.8377 0.8246 0.7884 0.8557 0.3917 0.6367 0.6563 0.8121 0.4431 0.8518 0.5740 0.8495 0.5084 0.6541 0.8540 0.6306 0.7975 0.8571 0.8566 0.2385 0.8548 0.8250 0.7631 0.8349 0.8552 0.8398 0.6248 0.8182 0.3862 0.5438 0.1587 0.1697 0.7166 0.8525 0.8285 0.2716 0.2041 0.6553 0.4332 0.3590 0.2139 0.3924 0.8463 0.8531 0.6446 0.8236 0.8250 0.6824 0.8390 0.1793 0.6429 0.7807 0.7044 0.5536 0.6224 0.2254 0.3730 0.6967 0.8047 0.6522 0.8212 0.4236 0.3630 0.7521 0.7061 0.8305 0.5295 0.3571 0.3420 0.8571 0.4357 0.4140 0.7747 0.8569 0.3047 0.2776 0.3928 0.8296 0.7852 0.4618 0.8395 0.3004 0.8540 0.8568 0.8492 0.8171 0.8272 0.6789 0.6833 0.8166 0.7085 0.8435 0.8232 0.7781 0.8542 0.7543 0.8293 0.8521 0.6662 0.8341 0.8155 0.8122 0.7927 0.6835 0.7487 0.8546 0.8568 0.8518 0.7817 0.6556 0.8395 0.7099 0.8535 0.8496 0.8571 0.5591 0.8394 0.8383 0.8082 0.5704 0.4448 0.7976 0.0905 0.0311 0.3986 0.0929 0.7561 0.4456 0.1430 0.1063 0.8043 0.8567 0.7081 0.8510 0.4903 0.5580 0.2441 0.6635 0.8098 0.5226 0.7891 0.2605 0.3234 0.3137 0.4190 0.2820 0.4172 0.4761
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 7 6 8 6 6 6 1 6 1 6 1 6 8 6 6 6 6 6 6 6 8 6 9 9 9 8 8 8 6 6 6 6 6 6 6 6 7 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 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 18.99840 18.99840 18.99840 15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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
12676.1617 36923.7184 43089.4608
0.99972 -0.02330 0.00356 0.02332 0.99971 -0.00533 -0.00344 0.00541 0.99998
1
0.00683 0.00235 0.00201
0.14237 0.04888 0.04188
4.25 16.81 20.28 26.21 26.69 33.40 41.27 70.82 75.68 96.00 116.20 119.59 142.28 151.51 157.98 184.49 197.94 205.50 237.82 253.32 273.70 289.39 315.19 321.41 347.49 360.32 365.85 386.78 402.09 422.95 446.50 462.40 473.19 494.38 533.67 540.75 548.44 600.72 626.69 640.43 660.89 683.15 710.38 717.85 740.78 757.17 760.15 768.24 796.27 826.05 861.35 874.52 885.70 914.27 948.64 956.52 972.85 993.72 1000.17 1010.12 1041.50 1068.04 1115.46 1123.90 1141.07 1192.78 1217.01 1239.92 1247.85 1265.35 1289.77 1290.20 1342.33 1375.60 1390.73 1400.51 1423.10 1442.73 1450.31 1488.54 1497.37 1504.41 1548.94 1568.40 1571.78 1589.11 1594.14 1620.52 1631.96 1637.49 1644.48 1651.36 1665.49 1679.59 1699.64 1709.02 1726.27 1744.57 1761.43 1767.94 1794.82 1803.00 1814.45 1818.48 1837.24 1849.86 1861.25 1881.03 1895.59 1902.91 1911.58 1924.16 1936.06 1955.89 1982.25 1987.68 1998.36 2022.41 2030.50 2038.95 2041.97 2051.33 2062.14 2073.21 2082.33 2091.59 2117.03 2118.95 2157.63 2181.40 2203.99 2223.41 2244.09 2259.43 2264.42 2265.37 2284.81 2308.69 2326.55 2327.36 2353.74 2356.99 2364.20 2375.01 2386.80 2394.06 2399.17 2401.13 2408.01 2465.75 2552.51 2584.79 2597.80 2616.94 2763.94 3738.01 4545.46 4558.56 4610.72 4625.64 4634.30 4634.43 4646.58 4663.08 4671.16 4692.88 4693.38 4725.39 4725.92 4745.56 4759.45 4763.25 4821.55 4850.42 4862.98 4871.12 4891.57 4899.25 4927.90 4947.03 5599.28 5866.36 5925.12
0.538483
0.570879
0.571823
0.465866
-1818.296931
-1818.264535
-1818.263591
-1818.369548
3.553815D-04
MUNgauss
RevisionA2.0
retrievium
16-Jan-2020
DUDE CCNC(=O)[C@@]1(C[C@H]([C@H]([C@H](C1)OCc2cccc(c2)OC(F)(F)F)O)O)OCc3ccccc3C#N C37423579
RHF
6-31G(d)
(6D,10F)
C1
508.182122
|X|Y|Z|
71.667097 44.462815 132.421518
75.005269
22
|36.858105|
|12.517470|36.858105|
|7.797148|13.111846|53.358707|
|5.138027|7.784969|19.339504|36.858105|
|4.495756|6.848935|11.580205|15.785411|73.516695|
|3.920673|4.986477|10.607740|12.371783|14.129814|36.858105|
|3.139839|3.847489|7.015722|7.469927|11.823528|12.394861|36.858105|
|2.755588|3.406391|5.717530|5.925399|11.279226|7.397708|12.482718|36.858105|
|2.903152|3.698804|5.996283|6.366775|14.166005|6.557628|8.881792|17.643060|0.500000|
|2.573653|3.136016|5.178806|5.033507|9.186167|6.343350|7.496710|12.447097|0.246281|36.858105|
|2.358463|2.856038|4.503572|4.220208|8.136442|4.791503|5.508448|8.935231|0.220741|17.468700|0.500000|
|2.970562|3.707080|6.276762|6.077502|10.446306|7.423256|6.456394|7.576908|0.188344|12.471657|0.245866|36.858105|
|3.196816|4.161436|6.784480|6.711277|12.854862|6.700082|5.749304|6.918223|0.202665|8.956646|0.219440|17.520983|0.500000|
|3.434532|4.239442|7.999298|7.618671|10.690671|12.388868|7.554741|6.487784|0.156452|7.584573|0.153269|12.496737|0.245126|36.858105|
|2.633308|3.144457|5.061380|4.394978|7.511690|5.099728|4.505301|5.047210|0.128355|7.784153|0.191386|13.597394|0.259864|8.175554|73.516695|
|2.314312|2.732943|4.180760|3.559968|6.435360|3.864932|3.649462|4.318429|0.114822|6.382976|0.191566|7.996487|0.201243|5.226251|24.335394|36.858105|
|2.122334|2.429696|3.625088|2.933699|5.204448|3.128283|2.902399|3.238952|0.086808|4.295884|0.124486|5.187233|0.135454|4.086753|14.211008|12.587392|36.858105|
|1.864993|2.107191|3.075630|2.465875|4.449316|2.585441|2.469640|2.776880|0.075387|3.526528|0.106086|3.915023|0.105630|3.182974|9.235914|7.598903|13.696362|36.858105|
|1.722781|1.908376|2.750452|2.154371|3.850246|2.242157|2.127927|2.328152|0.063331|2.837945|0.083273|3.136548|0.085025|2.701521|7.071331|5.029292|7.900288|13.778565|36.858105|
|1.762831|1.927809|2.778419|2.136154|3.749502|2.226486|2.069236|2.203384|0.059670|2.649039|0.075319|3.006513|0.080896|2.699883|6.797572|4.422946|6.817953|7.932164|13.742900|36.858105|
|1.975391|2.166402|3.165106|2.421354|4.174045|2.548131|2.307086|2.417976|0.064985|2.939700|0.081358|3.489889|0.092427|3.193368|8.237457|5.027009|7.981696|6.961283|8.030230|13.829533|36.858105|
|2.200579|2.472897|3.694821|2.892593|4.970335|3.091571|2.762630|2.930538|0.078143|3.721603|0.101960|4.670511|0.120741|4.092282|12.394212|7.526405|13.750705|7.959145|6.870956|7.883741|13.790474|36.858105|
|1.971196|2.114134|3.076711|2.295548|3.890891|2.412410|2.155048|2.195626|0.058915|2.590756|0.070238|3.066828|0.081177|2.971297|6.868141|3.875514|5.219043|4.617024|5.230454|7.990250|13.700425|7.988787|73.516695|
|2.050321|2.173246|3.097586|2.262020|3.835894|2.314865|2.042993|2.062601|0.056119|2.376124|0.064378|2.832242|0.077053|2.787938|6.076290|3.390302|4.290146|3.857420|4.292677|5.967898|8.128343|5.976460|25.429823|36.858105|
|1.895055|2.007992|2.809772|2.058273|3.552764|2.073704|1.859768|1.901468|0.052289|2.171530|0.059882|2.535998|0.070293|2.442379|5.335650|3.100753|3.923482|3.783698|4.434762|6.147148|6.827809|4.971013|15.374211|14.447882|97.533100|
|1.971933|2.044497|2.910120|2.094301|3.516424|2.152343|1.901096|1.887817|0.051158|2.135085|0.057328|2.502304|0.067621|2.539031|5.203516|2.834482|3.404650|3.101527|3.405609|4.458562|5.530785|4.462671|15.841874|14.565549|20.136616|97.533100|
|2.373783|2.535640|3.596586|2.593830|4.371125|2.605694|2.241455|2.247986|0.061676|2.579910|0.069267|3.185139|0.088230|3.168726|6.769133|3.662075|4.442660|3.788137|3.930399|4.965797|6.826815|6.164511|15.370091|14.447849|20.210664|20.138654|97.533100|
|2.304761|2.697998|4.439484|4.040883|6.967797|5.353770|6.346230|7.911690|0.159124|13.633197|0.259242|8.003648|0.160437|6.515085|12.141973|5.609662|4.118999|3.423281|2.805814|2.643796|2.934205|3.659870|4.642082|2.342983|4.772325|4.796201|5.589181|73.516695|
|2.340022|2.777501|4.473562|4.236432|7.973057|5.073043|8.086138|13.451434|0.257201|7.963983|0.196980|5.094538|0.129956|4.566336|7.017214|3.593787|2.815011|2.504422|2.128710|2.000571|2.151927|2.540148|3.488560|1.835325|3.841015|3.814481|4.415186|12.449099|73.516695|
|4.031751|4.649630|9.761348|7.871942|9.608959|13.462615|7.800586|5.021100|0.124918|4.536402|0.100948|5.116908|0.128294|8.171534|7.281373|3.191188|2.735891|2.294290|2.042247|2.066934|2.373326|2.800355|4.115547|2.235227|4.466393|4.789220|5.621241|7.674634|7.117626|73.516695|
|3.913405|4.271015|8.165834|6.171707|8.303559|7.862141|6.604009|4.333868|0.110641|3.695257|0.085703|3.861123|0.100635|5.204929|5.670824|2.626938|2.290630|1.976628|1.781012|1.795183|2.021099|2.323691|3.524440|1.928182|3.910371|4.178809|4.783674|6.338649|6.631992|24.192537|36.858105|
|3.778382|3.754128|6.574595|4.464321|6.320260|5.146480|4.379995|3.252115|0.084382|2.941861|0.070297|3.124161|0.081864|4.078311|4.866371|2.292879|2.067848|1.801311|1.652999|1.689156|1.902836|2.142133|3.389430|1.870345|3.780893|4.130945|4.614336|5.190976|5.167772|14.252792|12.573871|36.858105|
|3.566374|3.471638|5.950678|3.965749|5.656869|4.617536|3.795498|2.953806|0.076250|2.814986|0.067498|3.078568|0.079582|4.077037|4.981898|2.327095|2.142687|1.854620|1.717353|1.780849|2.030554|2.272422|3.681748|2.033257|4.052842|4.548983|5.013731|5.067047|4.677081|12.445669|7.512518|13.743761|36.858105|
|3.161342|2.951300|4.722375|3.125759|4.651095|3.462041|2.978748|2.432091|0.063578|2.345443|0.057542|2.540220|0.066473|3.187724|4.227774|2.026429|1.906665|1.675226|1.574266|1.643521|1.859386|2.035475|3.420262|1.904893|3.815430|4.337048|4.644895|4.246786|3.941364|8.251207|4.999853|7.905605|13.734607|36.858105|
|2.969143|2.718231|4.199732|2.789358|4.252247|2.993898|2.676641|2.211071|0.058442|2.095107|0.052055|2.223007|0.058984|2.698011|3.680033|1.798736|1.691576|1.506466|1.419829|1.472390|1.642996|1.783921|3.005952|1.681087|3.415567|3.824858|4.074903|3.768181|3.648072|6.811426|4.412485|6.797408|7.906724|13.762513|36.858105|
|3.085476|2.843920|4.396209|2.942637|4.506439|3.119850|2.855418|2.324876|0.061781|2.142941|0.053238|2.236842|0.059810|2.694519|3.628118|1.780640|1.652215|1.475960|1.381519|1.418039|1.571672|1.717011|2.838166|1.584232|3.245494|3.563914|3.848348|3.813640|3.862133|7.058314|4.998165|7.843307|6.873647|7.978115|13.783144|36.858105|
|3.462971|3.304534|5.343427|3.615666|5.408350|3.892618|3.554572|2.769997|0.073270|2.484981|0.060860|2.580534|0.068873|3.173838|4.074300|1.975334|1.799478|1.594783|1.475612|1.503846|1.671545|1.852922|2.983184|1.656272|3.388735|3.679680|4.051803|4.377325|4.549822|9.213422|7.545785|13.623838|7.977107|6.920098|7.940971|13.709214|36.858105|
|3.299483|3.214140|5.046762|3.525590|5.466955|3.667444|3.555998|2.797421|0.075100|2.429253|0.060125|2.457796|0.066527|2.918731|3.829394|1.885748|1.702857|1.523083|1.404192|1.416392|1.557489|1.726040|2.750034|1.526126|3.156739|3.365757|3.723691|4.220553|4.687736|7.973888|6.607240|7.730200|5.123224|4.537441|5.133640|7.809352|13.176618|36.858105|
|3.065514|3.032634|4.621256|3.308515|5.319883|3.357282|3.393822|2.737012|0.074492|2.337514|0.058552|2.323105|0.063533|2.678580|3.607068|1.800830|1.620699|1.461292|1.345673|1.348192|1.470444|1.626231|2.579922|1.431627|2.984477|3.144732|3.482910|4.026779|4.675745|6.847943|5.341280|5.449335|3.961515|3.570669|3.969298|5.482829|7.376703|16.758462|53.358707|
|17.570062|8.854871|7.668812|4.181956|6.934149|3.270939|2.727483|2.466765|0.072858|2.319230|0.060092|2.642931|0.079683|2.944253|4.233615|2.141272|1.985011|1.767885|1.644838|1.680581|1.863828|2.050368|3.307513|1.952032|4.114537|4.228612|5.065352|3.696942|3.782616|5.853157|3.223825|3.134214|2.984157|2.725955|2.609025|2.705423|2.960196|2.879369|3.723634|0.500000|
|17.534597|8.786903|9.531044|4.706296|7.120838|3.825403|3.003796|2.632481|0.075555|2.524710|0.063984|2.966692|0.087156|3.499675|4.788123|2.345069|2.184591|1.907275|1.774674|1.839439|2.084054|2.311155|3.752735|2.215602|4.556173|4.838962|5.829107|4.081479|3.979658|7.232172|3.823820|3.848961|3.838696|3.445108|3.151609|3.155035|3.453130|3.148832|3.894864|0.301980|0.500000|
|17.557323|8.806019|9.559054|4.859122|7.479598|3.858191|3.165249|2.711583|0.078595|2.480286|0.062813|2.785306|0.081660|3.254766|4.362425|2.155858|1.970606|1.741326|1.609951|1.642625|1.830836|2.033145|3.250478|1.882869|3.915521|4.104125|4.825274|3.999603|4.158348|7.350686|4.291666|4.254519|3.848420|3.423985|3.310532|3.556458|4.046312|3.909093|4.910804|0.301168|0.300620|0.500000|
|8.839761|17.548252|12.404401|6.712358|11.394914|4.537098|3.541479|3.289113|0.099987|3.148839|0.081024|3.838945|0.123817|4.200113|5.922045|2.932414|2.627213|2.270425|2.054618|2.078463|2.343042|2.680787|4.044912|2.366650|4.943024|4.945986|6.330266|4.766590|4.748611|7.267359|3.620472|3.222982|3.089773|2.669885|2.438830|2.499552|2.836603|2.737520|3.533072|0.213489|0.210213|0.172944|0.500000|
|8.838044|17.623206|12.561151|7.214056|13.073661|4.612961|3.825522|3.453774|0.107472|3.070884|0.078814|3.478945|0.109685|3.811386|5.183041|2.590898|2.281858|2.007767|1.813027|1.809373|2.003344|2.276795|3.442716|1.977302|4.160491|4.178091|5.110368|4.648968|5.067798|7.423731|4.025476|3.462737|3.107021|2.668892|2.517099|2.691889|3.147227|3.199287|4.242001|0.212150|0.172791|0.211324|0.303676|0.500000|
|7.418967|8.965983|26.080297|9.482923|10.910055|7.524137|4.856430|3.842848|0.107111|3.580099|0.085637|4.343399|0.123414|5.929160|6.461749|2.956149|2.614042|2.209202|1.994626|2.040798|2.347502|2.724367|4.125506|2.335911|4.705016|5.003398|6.094968|5.690549|5.478628|15.173795|6.825172|5.850840|5.490916|4.180506|3.584384|3.674319|4.480341|3.976802|4.763264|0.146094|0.211437|0.195196|0.193863|0.182410|0.500000|
|3.192228|3.875541|6.848539|6.955936|11.579022|8.739842|17.586413|8.949218|0.219575|5.508847|0.124757|4.865297|0.129353|5.489336|6.454186|3.077836|2.518275|2.191458|1.914320|1.862660|2.053054|2.406909|3.438239|1.853989|3.833669|3.911508|4.565299|8.511822|12.930090|11.963936|6.887621|4.462153|3.664334|2.916495|2.698754|2.969925|3.777936|3.997077|5.357912|0.077335|0.082786|0.091689|0.096223|0.111296|0.129135|0.500000|
|2.801667|3.280522|5.819876|5.519091|8.646639|8.966104|17.571818|8.964424|0.175463|6.764798|0.139285|5.646061|0.132259|6.784105|7.618845|3.471130|2.819211|2.409431|2.091610|2.043329|2.278136|2.708133|3.807780|2.008137|4.091153|4.239269|4.889259|12.377995|13.572125|13.298352|6.532373|4.505088|3.968361|3.106342|2.769909|2.930941|3.625668|3.555589|4.554980|0.068055|0.075943|0.079160|0.084543|0.089307|0.118207|0.302228|0.500000|
|3.006228|3.517223|6.350967|5.572200|8.157629|8.944565|6.817578|5.753494|0.131848|6.928295|0.140933|8.951511|0.174331|17.614537|13.290322|4.892070|3.978701|3.122179|2.678794|2.698344|3.199782|4.054617|5.351938|2.761162|5.387739|5.735164|6.873579|13.001948|7.881408|13.772419|5.088690|4.135668|4.278384|3.337972|2.780179|2.736367|3.190544|2.883084|3.569188|0.072358|0.086154|0.080753|0.095815|0.088896|0.137089|0.139117|0.199911|0.500000|
|3.801549|4.656869|8.714932|7.172115|9.864283|8.812106|5.502890|4.854394|0.125844|5.524619|0.123926|8.887478|0.212920|17.571468|13.305274|4.947001|4.141203|3.189805|2.759457|2.828750|3.434262|4.400406|5.807959|3.129491|6.057197|6.400215|8.292529|8.699903|6.490114|12.924645|4.767153|4.000456|4.182118|3.310273|2.759483|2.701626|3.120155|2.813037|3.482850|0.089613|0.111433|0.097132|0.132235|0.110530|0.187672|0.123090|0.139421|0.302610|0.500000|
|2.399441|2.885188|4.308059|3.693368|6.974470|3.782026|3.574598|4.331002|0.122080|5.996116|0.191558|7.449576|0.226432|4.830265|16.578668|17.478223|8.925619|6.675789|4.604003|4.000997|4.385892|6.018811|6.169412|3.174591|6.717611|5.977358|7.878740|8.554342|6.320527|5.450731|2.559200|2.221252|2.223865|1.941160|1.740003|1.736587|1.931129|1.863756|2.440976|0.062204|0.066719|0.061535|0.087538|0.076841|0.082517|0.085471|0.091369|0.119093|0.128995|0.500000|
|2.113079|2.470871|3.781943|3.246603|5.920595|3.603042|3.611115|4.438829|0.115073|6.782217|0.223038|6.836775|0.166208|4.633452|16.568963|17.546964|8.931465|7.017072|4.703587|3.992212|4.289481|5.789761|6.024644|2.946255|6.146530|5.680256|6.943877|11.336724|6.892287|5.330594|2.520306|2.193672|2.206913|1.929122|1.725664|1.717291|1.905360|1.834079|2.398766|0.054467|0.059039|0.055439|0.072280|0.066083|0.074421|0.084827|0.097468|0.125953|0.116459|0.301464|0.500000|
|1.791352|2.033723|2.957008|2.399014|4.406065|2.503932|2.453116|2.828383|0.077362|3.579767|0.112313|3.775989|0.103241|3.008059|8.402613|7.073657|8.902354|17.693472|8.944443|5.647866|4.995806|5.652995|6.509701|3.177529|7.107204|5.943035|7.112132|6.109555|4.609008|3.911968|1.917293|1.734204|1.764008|1.592298|1.443373|1.425427|1.545153|1.490185|1.959580|0.047329|0.050358|0.046685|0.060557|0.054533|0.058453|0.060836|0.066249|0.081544|0.081856|0.186119|0.205278|0.500000|
|1.583255|1.743322|2.490938|1.946393|3.503042|2.013172|1.935753|2.122062|0.058023|2.535698|0.075089|2.726028|0.074532|2.368329|5.891880|4.105456|5.630974|8.928148|17.723517|8.928238|5.687427|4.951446|7.504402|3.627893|8.729778|6.731186|7.452514|4.465247|3.504874|3.275632|1.628818|1.516817|1.567985|1.446876|1.315506|1.283696|1.366357|1.307587|1.713589|0.042254|0.045092|0.041271|0.051923|0.046377|0.050059|0.048881|0.052921|0.065279|0.066676|0.108051|0.111177|0.215997|0.500000|
|1.641986|1.772413|2.532177|1.925442|3.374530|1.996273|1.861040|1.962069|0.053263|2.307910|0.065363|2.581241|0.069803|2.370849|5.624244|3.540686|4.926066|5.630051|8.847852|17.748725|8.949901|5.633515|13.004545|5.864999|14.871720|10.333920|10.298134|4.115337|3.199776|3.339262|1.650773|1.569916|1.659416|1.548679|1.394435|1.338972|1.408943|1.326983|1.720641|0.043735|0.047689|0.042622|0.052894|0.046293|0.051859|0.046992|0.051215|0.066066|0.069111|0.091002|0.090829|0.123893|0.213193|0.500000|
|2.438985|2.745510|4.191350|3.254203|5.432040|3.534662|3.039150|3.128631|0.082638|3.953417|0.103644|5.266722|0.132397|4.906593|14.180749|6.925819|8.899380|5.649927|4.957038|5.638990|8.945588|17.792020|13.017067|5.880814|10.319290|10.354704|14.937239|6.912708|4.723221|5.741104|2.610186|2.408249|2.590765|2.293427|1.978523|1.891583|2.049244|1.885244|2.395024|0.062263|0.072030|0.062371|0.082487|0.068994|0.087193|0.072712|0.082795|0.135432|0.154111|0.155719|0.147300|0.124053|0.107602|0.124449|0.500000|
|2.163886|2.509267|4.076499|3.681325|6.451249|4.755139|6.152175|7.825358|0.155177|9.963709|0.223596|5.969988|0.132169|5.188999|9.112509|4.530497|3.491314|3.028191|2.528927|2.373440|2.582674|3.118179|4.129385|2.101480|4.326874|4.344658|4.973637|35.655199|15.264446|7.031097|3.435658|2.813768|2.699075|2.282420|2.055221|2.102058|2.415415|2.367011|3.108479|0.054529|0.059397|0.059324|0.068548|0.068580|0.081399|0.135095|0.195975|0.158561|0.112593|0.112738|0.144904|0.085954|0.064022|0.058502|0.090626|0.500000|
|2.215656|2.628911|4.104975|3.818342|7.489785|4.264805|6.064517|9.756299|0.243529|6.805772|0.193986|4.561440|0.121972|3.936563|6.483583|3.476079|2.733781|2.481078|2.105525|1.956411|2.076815|2.431677|3.346143|1.766267|3.734442|3.658743|4.237311|10.250540|35.770117|6.078307|3.220330|2.577196|2.347603|2.010439|1.877047|1.985882|2.310317|2.399099|3.294440|0.056675|0.058575|0.061223|0.070982|0.075909|0.077727|0.161091|0.154697|0.104457|0.090545|0.097958|0.105303|0.072518|0.054627|0.048976|0.069558|0.189036|0.500000|
|3.236941|3.542718|6.352524|5.129228|7.456624|6.790218|7.087190|4.545760|0.112124|3.764532|0.087180|3.698228|0.094742|4.738939|5.448014|2.558209|2.218759|1.932057|1.736898|1.736899|1.937005|2.221181|3.354844|1.816738|3.702884|3.934159|4.446220|6.667680|7.340476|16.521605|17.563172|8.934206|6.030732|4.371425|3.993255|4.573684|6.624388|6.401208|7.423212|0.076637|0.087435|0.097523|0.085898|0.095698|0.138948|0.214458|0.217204|0.134558|0.115505|0.068779|0.069624|0.052484|0.044332|0.044396|0.068430|0.103641|0.096955|0.500000|
|4.452581|4.945591|9.377085|6.911514|9.399243|7.229888|6.257734|4.276874|0.114901|3.521460|0.083454|3.670462|0.099813|4.681133|5.329858|2.520539|2.191925|1.907367|1.718352|1.722785|1.924427|2.203472|3.341003|1.845470|3.781520|3.983944|4.601796|5.803834|6.510878|16.478630|17.566416|8.906581|5.767924|4.260105|3.976565|4.668644|6.960246|7.128133|8.304350|0.100781|0.114802|0.140591|0.111083|0.134362|0.200803|0.201523|0.156008|0.120289|0.121258|0.069663|0.066985|0.051713|0.043845|0.044078|0.068045|0.087996|0.089686|0.302676|0.500000|
|3.535080|3.560539|6.274639|4.260300|5.978761|5.211511|4.070548|3.178934|0.081042|3.126150|0.073936|3.523228|0.089133|4.900037|5.760692|2.620322|2.411972|2.053365|1.892950|1.974872|2.286864|2.592082|4.155901|2.277597|4.473242|5.075906|5.650697|5.675108|4.931240|14.411761|6.976786|8.960835|17.777391|8.917792|5.639472|4.957055|5.667694|4.154494|4.615018|0.082075|0.107453|0.101665|0.090116|0.086992|0.163473|0.104263|0.118979|0.147340|0.142897|0.068643|0.068359|0.053770|0.047577|0.050771|0.083764|0.082162|0.068351|0.157565|0.147540|0.500000|
|2.912979|2.720804|4.275273|2.844742|4.286079|3.141236|2.702967|2.263532|0.059182|2.233415|0.055162|2.440994|0.063681|3.027167|4.161894|2.002354|1.914785|1.683782|1.596210|1.683323|1.912844|2.072697|3.570536|1.992814|3.963146|4.600222|4.831710|4.076399|3.673184|7.187844|4.083235|5.641246|8.939434|17.719179|8.926611|5.664159|4.976584|3.612400|4.044963|0.070817|0.089796|0.085290|0.069948|0.067976|0.104017|0.072398|0.078423|0.088967|0.088797|0.052953|0.052787|0.044163|0.040703|0.044263|0.065054|0.060485|0.052328|0.101390|0.098343|0.215858|0.500000|
|2.658351|2.414989|3.633612|2.425286|3.765365|2.570804|2.327660|1.968088|0.052268|1.882136|0.047259|1.991762|0.053059|2.367457|3.341403|1.652888|1.571047|1.410332|1.339611|1.393392|1.546884|1.660910|2.847746|1.598774|3.261766|3.667981|3.847776|3.393906|3.275236|5.629594|3.533297|4.913821|5.629398|8.898950|17.732730|8.927925|5.646287|4.167021|4.629979|0.066281|0.078622|0.081382|0.061039|0.062454|0.084559|0.065083|0.066807|0.067774|0.067545|0.044446|0.044127|0.037527|0.034613|0.036884|0.050830|0.051535|0.047197|0.090874|0.090538|0.124022|0.214582|0.500000|
|2.812595|2.578361|3.868708|2.612205|4.094766|2.717811|2.546927|2.117327|0.056729|1.945945|0.048886|2.010578|0.054168|2.364506|3.274118|1.628657|1.516322|1.366841|1.283872|1.314128|1.444863|1.567872|2.605711|1.457744|3.009695|3.282498|3.523910|3.455263|3.564934|5.885449|4.090086|5.612096|4.953919|5.656262|8.902388|17.735464|8.929166|7.235621|7.553687|0.070068|0.078777|0.090282|0.063310|0.068961|0.087374|0.074433|0.072243|0.066352|0.065638|0.044332|0.043821|0.036817|0.033310|0.034601|0.047548|0.053294|0.051396|0.107536|0.110635|0.107620|0.124210|0.214348|0.500000|
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