Version2.0
2020-07-19T02:00:07Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
01-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCC(=O)N1CCN(C[C@H]1C)CC2=C([C@@H](NC(=O)N2CC)c3ccc(cc3)C(F)(F)F)C(=O)OCC C35643616
RHF
6-31G(d)
(6D,7F)
CCC(=O)N1CCN(C[C@H]1C)CC2=C([C@@H](NC(=O)N2CC)c3ccc(cc3)C(F)(F)F)C(=O)OCC
C01[X(C25H33F3N4O4)]
201
C1
606
CCOC(=O)C1=C(CN2CCN([C@@H](C2)C)C(=O)CC)N(C(=O)N[C@H]1c1ccc(cc1)C(F)(F)F)CC
CCOC(=O)C1=C(CN2CCN([C@@H](C2)C)C(=O)CC)N(C(=O)N[C@H]1c1ccc(cc1)C(F)(F)F)CC
CCOC(=O)C1=C(CN2CCN([C@H](C)C2)C(=O)CC)N(CC)C(=O)N[C@H]1c3ccc(cc3)C(F)(F)F
InChIKey=DECMINLERDOOCH-ZHRRBRCNSA-N
InChI=1S/C25H33F3N4O4/c1-5-20(33)32-13-12-30(14-16(32)4)15-19-21(23(34)36-7-3)22(29-24(35)31(19)6-2)17-8-10-18(11-9-17)25(26,27)28/h8-11,16,22H,5-7,12-15H2,1-4H3,(H,29,35)/t16-,22+/m1/s1
InChI=1/C25H33F3N4O4/c1-5-20(33)32-13-12-30(14-16(32)4)15-19-21(23(34)36-7-3)22(29-24(35)31(19)6-2)17-8-10-18(11-9-17)25(26,27)28/h8-11,16,22H,5-7,12-15H2,1-4H3,(H,29,35)/t16-,22+/m1/s1/f/h29H
CCC(=O)N1CCN(C[C@H]1C)CC2=C([C@@H](NC(=O)N2CC)c3ccc(cc3)C(F)(F)F)C(=O)OCC
C01[X(C25H33F3N4O4)]
201
C01
606
CCOC(=O)C1=C(CN2CCN([C@@H](C2)C)C(=O)CC)N(C(=O)N[C@H]1c1ccc(cc1)C(F)(F)F)CC
CCOC(=O)C1=C(CN2CCN([C@@H](C2)C)C(=O)CC)N(CC)C(=O)N[C@H]1[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F
CCOC(=O)C1=C(CN2CCN([C@H](C)C2)C(=O)CC)N(CC)C(=O)N[C@H]1[C]3[CH][CH][C]([CH][CH]3)C(F)(F)F
InChIKey=DECMINLERDOOCH-ZHRRBRCNSA-N
InChI=1S/C25H33F3N4O4/c1-5-20(33)32-13-12-30(14-16(32)4)15-19-21(23(34)36-7-3)22(29-24(35)31(19)6-2)17-8-10-18(11-9-17)25(26,27)28/h8-11,16,22H,5-7,12-15H2,1-4H3,(H,29,35)/t16-,22+/m1/s1
InChI=1/C25H33F3N4O4/c1-5-20(33)32-13-12-30(14-16(32)4)15-19-21(23(34)36-7-3)22(29-24(35)31(19)6-2)17-8-10-18(11-9-17)25(26,27)28/h8-11,16,22H,5-7,12-15H2,1-4H3,(H,29,35)/t16-,22+/m1/s1/f/h29H
4351.2777493280
-1781.5353938
1-A
17152.9807
135
471
606
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11.66706
-3.8024 -3.1359 1.1217
5.0547
|XX|YY|ZZ|XY|XZ|YZ|
-208.6730 -200.4244 -227.3912 -21.4847 -0.6470 -7.2182
|XX|YY|ZZ|XY|XZ|YZ|
3.4899 11.7385 -15.2283 -21.4847 -0.6470 -7.2182
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-69.4555 -18.4638 71.9868 10.4711 -40.1009 5.5271 80.4741 23.3169 2.8158 6.3805
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
8.4346 9.2911 16.1397 20.8123 29.2709 31.9807 51.6318 62.9558 66.0533 70.7912 74.7366 79.7382 94.1400 100.0340 103.8826 122.7487 128.5983 146.0683 155.0490 158.7047 173.7646 188.1044 193.1954 203.1787 215.4396 242.2415 251.4069 262.9665 264.8648 270.3161 289.7180 307.5469 318.8595 323.6511 346.2579 367.1906 379.3036 391.5575 404.8804 427.1635 435.2021 442.7898 450.5316 454.6235 467.2128 481.2631 487.0670 497.0739 509.3636 547.0968 552.9785 558.1987 570.2341 607.2294 622.3166 629.7486 655.8516 665.4234 669.1175 690.2943 693.8583 703.0052 721.8783 777.8930 803.5972 815.5433 828.1524 842.9977 853.0352 856.6334 863.1710 873.2178 880.9809 898.5958 905.7472 927.0656 938.5543 948.8380 962.1585 974.5046 978.8622 998.0988 1021.7269 1033.5795 1047.1803 1056.8313 1077.3212 1095.9042 1098.1097 1107.0611 1111.4533 1124.6421 1152.1578 1178.2866 1183.4799 1187.3988 1194.3069 1201.7012 1201.8287 1203.0346 1212.7098 1236.4660 1244.8172 1247.3058 1256.0013 1267.1503 1283.3055 1289.2586 1298.5711 1305.4473 1310.9956 1313.0387 1323.9899 1332.4823 1343.7658 1349.4508 1368.6334 1377.5698 1380.2751 1420.6040 1427.2291 1429.9023 1437.7619 1441.4209 1468.9002 1478.4093 1479.5307 1481.9492 1491.0164 1501.0456 1514.6121 1521.1879 1531.8919 1541.6329 1541.7058 1544.4815 1552.6441 1563.5425 1566.6903 1570.2813 1573.3142 1584.5210 1586.9133 1587.8473 1611.8227 1620.6647 1630.7919 1634.3530 1635.6052 1639.0089 1639.5379 1643.3255 1644.4034 1644.5226 1647.0884 1648.5978 1653.5087 1663.7296 1668.7379 1671.1151 1687.4380 1697.8313 1780.5033 1800.1040 1829.3060 1926.7070 1944.7275 1964.9874 3146.1241 3204.4233 3206.0191 3206.7908 3214.5051 3216.4774 3221.2575 3226.7139 3231.8731 3246.6779 3252.3938 3262.3309 3265.1438 3265.1701 3274.7432 3282.0975 3282.9914 3283.0297 3289.6431 3306.3010 3310.7094 3321.8328 3322.4658 3330.2852 3348.0560 3351.6149 3369.1808 3392.9673 3395.2123 3402.0716 3405.6707 3412.1984 3866.0077
10.7968 7.6181 4.5388 5.2026 4.0433 4.8705 4.7014 3.7503 5.9623 4.1059 3.8294 3.4580 3.1616 4.0897 5.1071 2.3399 4.1985 3.9153 4.7679 4.5015 2.9198 7.7960 3.2443 2.3953 3.4191 1.1005 1.1992 1.3947 4.0582 3.9875 1.6566 3.1139 4.2244 3.5794 3.0472 4.4220 4.3115 3.1750 4.5727 5.3929 4.2966 4.7275 4.3272 3.5539 4.5596 3.2664 3.8944 2.7941 4.6217 3.2787 3.2167 2.9532 4.2371 1.6311 2.0701 8.5218 4.4047 3.8928 3.5497 3.1407 5.6475 3.5075 6.6475 4.7497 3.5133 4.2580 8.1110 3.1863 2.6305 5.3262 1.5913 5.2699 1.2742 4.1067 1.4830 5.4070 2.7176 2.4716 1.4320 1.8968 1.9956 1.9010 1.9317 1.9857 2.3095 2.1346 2.7638 1.9112 1.4828 2.3919 3.0990 1.4123 3.3562 4.1469 2.2662 2.2949 2.6921 1.9407 1.8625 1.9357 1.7315 3.4297 2.1428 2.3602 2.2816 2.0412 3.9678 2.4634 1.5480 2.2548 1.6284 2.3508 3.4515 2.8569 1.4397 11.8341 1.4021 2.3069 3.2611 1.1757 1.0931 2.6751 1.4061 1.4468 1.3824 1.5723 2.2764 3.8122 1.6074 1.4430 1.5300 1.3726 1.4136 1.4622 1.4586 1.3173 1.4290 2.1691 1.2498 1.2966 1.3818 1.4347 1.5033 2.1081 1.6723 1.0997 1.0413 1.3770 1.2361 1.0459 1.0481 1.0641 1.0699 1.0556 1.0630 1.1522 1.0884 1.1114 1.1268 1.0916 1.0911 2.5825 6.1074 8.2009 5.5688 10.9276 8.4397 10.1464 1.0721 1.0697 1.0373 1.0636 1.0551 1.0364 1.0419 1.0745 1.0859 1.0816 1.0985 1.0801 1.0854 1.0808 1.0995 1.0999 1.1027 1.1012 1.1022 1.0719 1.1028 1.1105 1.0939 1.0969 1.0980 1.0624 1.0906 1.1045 1.0904 1.0944 1.0956 1.0949 1.0777
0.0005 0.0004 0.0007 0.0013 0.0020 0.0029 0.0074 0.0088 0.0153 0.0121 0.0126 0.0130 0.0165 0.0241 0.0325 0.0208 0.0409 0.0492 0.0675 0.0668 0.0519 0.1625 0.0713 0.0583 0.0935 0.0380 0.0447 0.0568 0.1677 0.1717 0.0819 0.1735 0.2531 0.2209 0.2153 0.3513 0.3655 0.2868 0.4417 0.5798 0.4795 0.5461 0.5175 0.4328 0.5864 0.4457 0.5443 0.4068 0.7065 0.5782 0.5795 0.5422 0.8117 0.3544 0.4724 1.9912 1.1163 1.0156 0.9364 0.8818 1.6020 1.0213 2.0410 1.6934 1.3367 1.6686 3.2775 1.3341 1.1278 2.3028 0.6985 2.3676 0.5827 1.9538 0.7168 2.7380 1.4104 1.3110 0.7811 1.0613 1.1266 1.1158 1.1881 1.2498 1.4922 1.4047 1.8900 1.3524 1.0535 1.7271 2.2556 1.0525 2.6250 3.3922 1.8701 1.9064 2.2624 1.6512 1.5850 1.6506 1.5004 3.0894 1.9563 2.1635 2.1206 1.9311 3.8500 2.4125 1.5380 2.2640 1.6490 2.3879 3.5648 2.9886 1.5317 12.6969 1.5474 2.5793 3.6606 1.3980 1.3119 3.2226 1.7126 1.7711 1.7574 2.0247 2.9360 4.9327 2.1054 1.9155 2.0680 1.8713 1.9545 2.0474 2.0427 1.8515 2.0297 3.1243 1.8074 1.8837 2.0152 2.1223 2.2305 3.1316 2.5597 1.7019 1.6316 2.1671 1.9483 1.6554 1.6599 1.6930 1.7046 1.6820 1.6991 1.8450 1.7534 1.8126 1.8488 1.7960 1.8306 4.3861 11.4076 15.6569 10.9796 23.9005 18.8060 23.0825 6.2523 6.4714 6.2820 6.4445 6.4237 6.3173 6.3696 6.5913 6.6824 6.7174 6.8462 6.7731 6.8180 6.7890 6.9468 6.9807 7.0021 6.9930 7.0276 6.9040 7.1218 7.2199 7.1147 7.1676 7.2518 7.0312 7.2942 7.4917 7.4060 7.4627 7.4871 7.5109 9.4906
0.1260 0.6053 0.1980 0.1397 0.5929 0.3888 0.2400 0.2292 5.3999 0.1396 0.7457 1.3640 0.2125 0.8487 2.2572 0.7518 0.5270 3.1446 0.6977 0.3995 0.8534 0.4025 0.9301 0.8181 4.8440 0.4536 0.4803 1.9343 0.4866 2.0742 0.9311 6.3814 8.0007 7.9085 19.4831 11.6414 2.4726 3.5876 3.5301 0.5018 4.8671 6.2417 3.1635 4.8923 5.2695 6.3304 12.0969 1.3223 15.6539 13.7646 2.9255 6.5342 3.0872 62.9489 37.8432 3.3830 10.8401 14.9419 20.9335 18.3881 3.4892 16.1695 13.5836 8.5229 5.9439 17.5977 12.8649 9.9626 16.0490 27.0137 12.5237 27.0755 2.4762 10.3359 13.8045 48.5495 5.6644 1.8176 12.3506 39.0144 11.3825 5.8981 14.8501 3.6473 14.9305 2.9397 3.5308 0.9186 0.7889 18.0693 17.4493 5.2229 19.3296 84.7169 18.6556 40.7853 132.9160 12.7393 4.3757 42.9024 6.9005 18.3172 3.7659 22.2149 105.7337 10.4478 56.4702 39.5964 5.1999 81.4704 161.3779 65.7112 37.6933 46.2302 54.7434 289.2599 55.5771 94.0177 253.7784 5.5509 2.8230 329.8571 13.6343 137.1367 16.5225 37.7242 291.2379 362.3563 52.1196 34.7796 38.7400 41.4468 8.5381 60.1273 56.2899 5.2419 13.9097 154.9629 10.0325 10.3076 27.6796 6.0419 9.4647 39.6980 64.6031 5.0627 3.7311 53.1596 17.7299 0.8763 4.6242 4.4005 12.8065 4.2996 4.3969 17.9243 1.8674 17.8021 12.1845 3.0224 12.6354 0.9074 3.3146 416.9202 13.9560 273.9965 840.5578 273.3225 43.1750 11.6336 27.9855 23.1701 33.8474 22.4454 33.8009 41.6913 36.6737 29.1927 13.2308 84.7069 38.0363 18.2939 34.4609 33.2021 18.7470 33.4634 25.6554 34.3803 32.8030 48.6333 15.7390 30.1779 14.2398 53.4135 11.3890 15.0148 3.5092 8.3921 0.1505 3.9208 54.7784
0.1197 0.0738 1.2304 0.3671 0.8361 0.3843 0.9709 0.6945 0.8689 4.9523 0.8400 1.0292 0.6529 0.5540 0.1809 0.3736 0.5867 0.1851 0.2868 0.8202 0.4065 1.4355 0.5004 0.5051 1.5344 0.1313 0.2144 0.1377 0.8885 0.8861 0.5183 1.1274 0.3458 2.3751 0.5709 0.4111 1.2093 0.7392 2.0091 0.5004 0.7719 0.8136 0.3099 0.2646 0.5790 2.5351 1.6696 2.1976 1.2040 1.2157 1.1300 1.5018 0.5538 1.6690 1.9703 0.5458 1.7507 5.7932 1.8261 1.7808 5.8942 2.4638 1.5929 4.3920 11.1945 0.3366 1.1238 1.1245 4.7990 3.0442 1.2372 10.9905 0.6468 4.9175 0.9172 18.3947 2.5817 0.8191 1.2639 5.3183 6.2505 6.2015 5.1672 1.7590 4.6834 9.6553 6.5598 0.3410 1.6623 4.3483 0.6675 0.0735 3.0428 12.9534 6.4773 2.1517 0.7352 3.7305 0.7953 2.9818 1.4495 1.9920 9.4879 6.1056 3.0192 3.4606 2.5092 5.8640 1.1649 11.4712 3.6848 3.9592 6.7832 5.0534 5.2354 2.0624 15.5310 6.8194 2.1209 8.3302 13.0227 9.6834 5.3377 8.3629 6.1793 11.2362 6.8588 9.3549 5.6957 1.5131 4.3511 5.7028 1.1853 6.0151 1.5555 0.4688 1.1154 15.4438 1.0415 3.5398 0.9758 4.9573 3.6550 3.5382 11.0777 10.8500 24.6552 18.4375 11.5057 31.1949 8.8651 21.3890 5.1947 17.4123 3.5333 10.9135 9.5869 2.2724 8.3147 2.1573 5.5109 0.4006 7.8549 153.7234 36.4281 5.9923 0.5733 8.2130 36.4514 65.9529 117.5616 28.5694 91.2551 116.3530 137.6673 44.0440 70.8975 72.9266 66.2365 130.9622 69.6043 114.6040 76.4794 94.4906 80.4643 68.5506 68.9499 55.5503 32.1356 14.0373 44.4772 71.3145 24.7400 109.7771 51.2303 34.6016 40.1314 119.1881 32.2329 115.6205 55.8990
0.7448 0.7498 0.7491 0.7171 0.7453 0.7499 0.7464 0.7462 0.7314 0.7329 0.6064 0.7431 0.7206 0.7284 0.6898 0.4499 0.7489 0.7496 0.5726 0.6440 0.5636 0.4479 0.5232 0.2250 0.0864 0.6623 0.5543 0.6841 0.6658 0.5547 0.7466 0.1574 0.7085 0.0266 0.4000 0.5254 0.7148 0.2352 0.7220 0.6849 0.6050 0.7130 0.2752 0.6610 0.6810 0.3049 0.7465 0.0943 0.7440 0.5438 0.7480 0.5204 0.4389 0.2603 0.3461 0.2986 0.5406 0.1870 0.7428 0.4402 0.6710 0.7264 0.6601 0.3033 0.0950 0.3700 0.1297 0.6576 0.3127 0.0453 0.7314 0.0627 0.4347 0.2970 0.2630 0.1373 0.7425 0.3493 0.7494 0.5471 0.4668 0.2286 0.4184 0.7199 0.6466 0.7155 0.2177 0.7495 0.7433 0.5925 0.4829 0.7496 0.5894 0.2208 0.7211 0.2334 0.7143 0.3497 0.5347 0.1815 0.7428 0.7315 0.1339 0.1883 0.4907 0.3664 0.3091 0.6322 0.6712 0.3216 0.3123 0.4196 0.2381 0.6983 0.7140 0.7065 0.4668 0.5219 0.6240 0.7373 0.7150 0.6399 0.5329 0.3772 0.7353 0.7045 0.7218 0.1628 0.3639 0.3540 0.4906 0.7048 0.6878 0.7497 0.6501 0.3796 0.5543 0.4451 0.5016 0.6179 0.6027 0.6783 0.4964 0.2417 0.7498 0.7143 0.7061 0.7294 0.7355 0.7496 0.5646 0.6738 0.5707 0.7415 0.7281 0.7475 0.6979 0.6287 0.6892 0.7500 0.5218 0.6557 0.5971 0.2275 0.6589 0.2150 0.5975 0.3107 0.1431 0.3952 0.0563 0.4534 0.0576 0.0554 0.0498 0.0858 0.2164 0.6782 0.5434 0.1081 0.6984 0.2617 0.6693 0.5522 0.7500 0.7498 0.6786 0.3136 0.7449 0.7296 0.3148 0.4616 0.7246 0.0238 0.4584 0.5618 0.5835 0.2421 0.6386 0.1784 0.2730
0.8538 0.8570 0.8566 0.8352 0.8541 0.8571 0.8548 0.8547 0.8449 0.8459 0.7550 0.8526 0.8376 0.8428 0.8164 0.6206 0.8565 0.8569 0.7282 0.7835 0.7209 0.6187 0.6870 0.3673 0.1590 0.7968 0.7133 0.8124 0.7993 0.7136 0.8549 0.2719 0.8294 0.0519 0.5714 0.6889 0.8337 0.3808 0.8386 0.8130 0.7539 0.8325 0.4316 0.7959 0.8102 0.4674 0.8549 0.1724 0.8532 0.7045 0.8559 0.6846 0.6100 0.4131 0.5143 0.4599 0.7018 0.3151 0.8524 0.6113 0.8031 0.8415 0.7953 0.4654 0.1735 0.5402 0.2296 0.7934 0.4764 0.0866 0.8449 0.1180 0.6060 0.4580 0.4164 0.2414 0.8522 0.5178 0.8568 0.7072 0.6365 0.3721 0.5899 0.8372 0.7854 0.8341 0.3575 0.8568 0.8528 0.7441 0.6513 0.8569 0.7416 0.3617 0.8380 0.3785 0.8333 0.5182 0.6968 0.3073 0.8524 0.8449 0.2362 0.3169 0.6583 0.5363 0.4723 0.7746 0.8032 0.4867 0.4760 0.5912 0.3846 0.8223 0.8331 0.8280 0.6365 0.6859 0.7685 0.8488 0.8338 0.7804 0.6953 0.5477 0.8475 0.8266 0.8384 0.2800 0.5336 0.5229 0.6583 0.8268 0.8150 0.8570 0.7880 0.5503 0.7132 0.6161 0.6681 0.7638 0.7521 0.8083 0.6634 0.3893 0.8570 0.8334 0.8277 0.8435 0.8476 0.8569 0.7217 0.8051 0.7267 0.8516 0.8427 0.8555 0.8221 0.7720 0.8160 0.8571 0.6858 0.7921 0.7477 0.3707 0.7944 0.3539 0.7480 0.4741 0.2504 0.5665 0.1066 0.6239 0.1089 0.1050 0.0948 0.1580 0.3559 0.8083 0.7041 0.1952 0.8224 0.4148 0.8019 0.7115 0.8571 0.8570 0.8085 0.4774 0.8538 0.8437 0.4789 0.6317 0.8403 0.0466 0.6286 0.7195 0.7370 0.3899 0.7795 0.3028 0.4289
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69
6 6 6 8 7 6 6 7 6 6 1 6 6 6 6 6 1 7 6 8 7 6 6 6 6 6 6 6 6 6 9 9 9 6 8 8 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 18.99840 12.00000 15.99491 15.99491 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
15414.6476 20381.0631 26230.4907
0.99808 -0.06050 0.01352 0.06066 0.99808 -0.01221 -0.01275 0.01301 0.99983
1
0.00562 0.00425 0.00330
0.11708 0.08855 0.06880
12.14 13.37 23.22 29.94 42.11 46.01 74.29 90.58 95.04 101.85 107.53 114.73 135.45 143.93 149.46 176.61 185.02 210.16 223.08 228.34 250.01 270.64 277.97 292.33 309.97 348.53 361.72 378.35 381.08 388.92 416.84 442.49 458.77 465.66 498.19 528.31 545.73 563.36 582.53 614.59 626.16 637.08 648.21 654.10 672.22 692.43 700.78 715.18 732.86 787.15 795.61 803.12 820.44 873.67 895.37 906.07 943.62 957.40 962.71 993.18 998.31 1011.47 1038.62 1119.21 1156.20 1173.38 1191.53 1212.89 1227.33 1232.50 1241.91 1256.37 1267.54 1292.88 1303.17 1333.84 1350.37 1365.17 1384.33 1402.09 1408.36 1436.04 1470.04 1487.09 1506.66 1520.54 1550.02 1576.76 1579.93 1592.81 1599.13 1618.11 1657.70 1695.29 1702.76 1708.40 1718.34 1728.98 1729.16 1730.90 1744.82 1779.00 1791.01 1794.59 1807.11 1823.15 1846.39 1854.96 1868.35 1878.25 1886.23 1889.17 1904.93 1917.14 1933.38 1941.56 1969.16 1982.02 1985.91 2043.93 2053.46 2057.31 2068.62 2073.88 2113.42 2127.10 2128.71 2132.19 2145.24 2159.67 2179.19 2188.65 2204.05 2218.07 2218.17 2222.16 2233.91 2249.59 2254.12 2259.28 2263.65 2279.77 2283.21 2284.56 2319.05 2331.78 2346.35 2351.47 2353.27 2358.17 2358.93 2364.38 2365.93 2366.10 2369.79 2371.96 2379.03 2393.74 2400.94 2404.36 2427.85 2442.80 2561.75 2589.95 2631.96 2772.10 2798.03 2827.18 4526.57 4610.45 4612.75 4613.86 4624.96 4627.79 4634.67 4642.52 4649.94 4671.25 4679.47 4693.77 4697.81 4697.85 4711.63 4722.21 4723.49 4723.55 4733.06 4757.03 4763.37 4779.38 4780.29 4791.54 4817.11 4822.23 4847.50 4881.72 4884.95 4894.82 4900.00 4909.39 5562.32
0.615767
0.649239
0.650183
0.544979
-1780.919627
-1780.886155
-1780.885211
-1780.990415
3.528559D-04
MUNgauss
RevisionA2.0
retrievium
19-Jul-2020
DUDE CCC(=O)N1CCN(C[C@H]1C)CC2=C([C@@H](NC(=O)N2CC)c3ccc(cc3)C(F)(F)F)C(=O)OCC C35643616
RHF
6-31G(d)
(6D,10F)
C1
510.245391
|X|Y|Z|
91.056702 77.815549 52.975478
72.135835
19
|36.858105|
|12.486374|36.858105|
|7.524104|12.486359|36.858105|
|6.935196|8.041663|15.840964|73.516695|
|5.053579|7.706066|13.893753|14.974945|53.358707|
|4.307214|6.537528|7.762710|9.639245|17.799591|36.858105|
|3.680884|5.070638|5.927047|8.424647|10.591381|12.472882|36.858105|
|3.146637|4.030322|5.065679|7.951187|9.103307|7.744359|13.112711|53.358707|
|3.359806|4.205121|5.920976|10.030906|10.592286|6.669243|7.772934|17.751627|36.858105|
|3.810318|4.940972|7.676574|12.072821|17.616880|8.003130|6.666409|10.548793|12.492150|36.858105|
|3.319925|4.247626|5.791106|8.929871|12.783502|7.746258|6.197320|9.839461|9.001054|17.560111|0.500000|
|3.605265|4.239803|6.299748|12.022039|10.206019|5.040330|4.392681|6.783600|7.491655|12.481648|0.250723|36.858105|
|2.661334|3.224944|3.804640|6.314634|6.093435|5.012257|7.717087|17.789717|7.753049|5.030224|0.133450|3.821626|36.858105|
|2.715739|3.189804|3.669068|6.318454|5.370926|4.208282|6.140787|10.269163|6.043671|4.176145|0.105146|3.395890|12.365437|36.858105|
|2.612563|2.952853|3.444671|6.272499|4.841994|3.536185|4.619824|7.675313|5.504875|3.873657|0.095441|3.373185|7.487659|14.126814|36.858105|
|2.591325|2.812679|3.157557|5.891661|4.196465|3.023044|3.738047|5.582085|4.114516|3.200840|0.078731|2.907415|4.829792|7.591479|12.524958|36.858105|
|2.264223|2.424734|2.683205|4.994601|3.598738|2.609037|3.154627|4.726969|3.465294|2.768205|0.069562|2.563370|4.147488|5.971285|8.887115|17.577157|0.500000|
|2.727750|2.965164|3.175388|5.744453|4.153625|3.096294|3.878292|5.334503|3.710432|3.006092|0.074622|2.669457|4.499707|7.005101|7.870164|13.165578|0.255179|53.358707|
|2.741747|3.075755|3.213679|5.557187|4.314019|3.393229|4.458005|5.826432|3.744248|3.049490|0.077100|2.614024|5.025303|7.822565|6.748894|7.586359|0.170234|19.276191|36.858105|
|2.633101|2.907754|2.908501|4.972639|3.865785|3.084906|3.882074|4.854773|3.127599|2.670201|0.068543|2.312814|4.006021|5.384309|4.735711|5.316940|0.130374|11.650634|15.840590|73.516695|
|2.752904|3.222473|3.477416|5.847952|4.931090|4.040954|5.874390|7.927943|4.600225|3.555752|0.090850|2.915947|7.638082|13.584402|7.964671|6.623318|0.149411|11.156112|13.707954|14.928588|53.358707|
|2.508146|2.953327|3.071615|5.024566|4.468916|3.880280|5.517904|6.972246|3.864997|3.170046|0.084542|2.590117|6.463985|7.561647|5.134992|4.437313|0.109688|7.164495|7.934989|12.716188|17.596604|36.858105|
|2.093370|2.396130|2.502892|4.185316|3.641675|3.059511|4.012942|5.504288|3.218713|2.671474|0.072583|2.257738|5.298196|5.916875|4.515335|3.963513|0.105300|6.036631|5.905998|9.900757|10.391588|12.490560|36.858105|
|2.809565|2.944723|3.355854|6.623570|4.263456|2.916432|3.400911|4.995996|3.995580|3.246010|0.077927|3.094419|3.926781|5.274205|7.486829|12.443450|0.248942|10.749064|5.258820|7.390023|6.371478|3.439310|3.050758|36.858105|
|2.451824|2.495569|2.786356|5.526883|3.543518|2.421715|2.731379|3.992205|3.193710|2.710364|0.066422|2.677644|3.124906|3.921760|5.202901|7.525969|0.206197|7.575714|4.018551|6.050363|4.873667|2.814367|2.600534|13.755131|36.858105|
|2.478661|2.445101|2.717842|5.532705|3.383874|2.264400|2.465248|3.551772|2.903322|2.572053|0.062923|2.630155|2.677571|3.182589|3.946830|4.995499|0.133910|5.657662|3.240561|5.074088|4.009130|2.401614|2.213438|7.904265|13.735083|36.858105|
|2.898636|2.792135|3.138590|6.664402|3.774911|2.452511|2.606084|3.701013|3.107656|2.833189|0.068047|2.960164|2.683042|3.110867|3.718607|4.415317|0.111299|5.248398|3.118797|4.915732|3.926307|2.364642|2.131575|6.842641|7.948330|13.776043|36.858105|
|3.562899|3.480680|4.045208|8.963244|4.694642|2.974447|3.170500|4.459753|3.834463|3.468561|0.080663|3.562335|3.140599|3.668854|4.332896|4.992126|0.116654|6.027588|3.603203|5.558661|4.593074|2.700179|2.358194|7.901845|6.886362|7.938048|13.715577|36.858105|
|3.479235|3.622751|4.266935|8.901817|5.133193|3.351089|3.794594|5.421593|4.569199|3.817156|0.088175|3.669620|3.929527|4.945415|6.172825|7.495845|0.155614|8.533281|4.776163|6.923518|6.038964|3.326970|2.840944|13.693919|7.973569|6.890207|7.951742|13.798044|36.858105|
|2.746138|2.558474|2.821906|5.997038|3.380731|2.184475|2.251765|3.163677|2.650106|2.522066|0.061441|2.713923|2.259411|2.523221|2.897820|3.275118|0.084934|4.049843|2.525026|4.094582|3.225051|2.010169|1.830028|4.444890|5.042263|7.603572|12.679783|7.623595|5.055099|36.858105|
|3.097678|2.764864|2.973035|6.364399|3.460094|2.222951|2.247176|3.079734|2.559746|2.505744|0.060991|2.689477|2.159247|2.386058|2.655300|2.960200|0.075704|3.819729|2.439352|4.021826|3.110540|1.961893|1.766988|3.853163|4.066944|5.380704|8.130540|6.801311|4.592251|14.394082|97.533100|
|2.608504|2.458024|2.771175|5.938477|3.372963|2.149302|2.186419|3.122525|2.670657|2.579284|0.063013|2.880328|2.210356|2.404104|2.750398|2.972707|0.077592|3.610647|2.297833|3.710966|3.014637|1.898063|1.739073|3.879370|4.277969|5.853616|8.125686|6.124918|4.381822|14.367281|20.163520|97.533100|
|2.352905|2.199509|2.372891|4.875389|2.896872|1.913913|1.983215|2.780875|2.275938|2.158687|0.053558|2.293076|2.019580|2.258111|2.582554|2.956161|0.079255|3.696223|2.311709|3.804210|2.922967|1.846131|1.707561|3.847303|4.624328|6.948813|8.118575|5.292850|4.031535|14.379787|20.096432|20.145019|97.533100|
|2.363771|2.635197|3.137136|5.844064|4.492164|3.172877|3.884504|6.824850|5.423173|3.833790|0.095788|3.518556|6.299017|7.645644|12.794430|7.494817|0.190111|6.859509|4.428174|6.160867|6.879726|3.858360|3.632060|6.151644|4.917489|3.882883|3.619843|4.032723|5.212561|2.883669|5.804139|6.397730|5.797103|36.858105|
|2.304872|2.600389|3.150526|5.805780|4.691640|3.294767|3.950125|7.404415|6.141178|4.242976|0.108480|3.905066|6.614243|6.390143|7.887271|5.178868|0.133258|5.379877|3.690097|5.333569|5.927578|3.557539|3.371033|4.615422|3.880676|3.286516|3.174990|3.538888|4.300704|2.634390|5.370431|6.006087|5.287252|15.949348|73.516695|
|2.151678|2.327193|2.703472|5.126761|3.756898|2.633549|3.098669|5.078774|4.037482|3.119832|0.078671|2.998528|4.422766|5.359934|8.227930|7.220440|0.216896|6.394969|3.915901|5.633595|5.581905|3.242298|3.156131|6.430253|5.851938|4.435551|3.851073|3.998055|4.930720|3.044798|5.943138|6.736581|6.261615|14.374000|15.409371|73.516695|
|1.938638|2.074794|2.405376|4.580951|3.364323|2.335932|2.651121|4.324431|3.506277|2.838194|0.072940|2.835668|3.612968|3.969067|5.213631|4.711029|0.140841|4.738366|3.031557|4.556770|4.331904|2.665750|2.642572|4.610299|4.615826|3.889805|3.423261|3.416918|3.871126|2.853807|5.528462|6.557470|5.962882|8.101221|12.951789|23.744960|36.858105|
|1.773876|1.859981|2.106609|4.025763|2.887610|2.011621|2.248113|3.517238|2.798923|2.362926|0.060989|2.385687|2.884003|3.221453|4.085594|4.137086|0.130584|4.322390|2.728045|4.207581|3.736777|2.338774|2.344994|4.207729|4.701650|4.059153|3.382180|3.179582|3.459026|2.873889|5.472688|6.547391|6.245157|5.267815|8.270913|14.274456|12.584884|36.858105|
|17.555223|8.853261|5.494409|8.878962|5.648312|3.805452|3.307190|3.815381|2.898709|3.218670|0.080415|3.022758|2.421748|2.477526|2.366027|2.368835|0.058182|3.452744|2.584337|4.521392|3.493286|2.390515|2.007373|2.526810|2.234744|2.252683|2.584038|3.078561|3.030099|2.469312|6.265895|5.242869|4.868559|2.133664|3.689391|3.481802|1.770201|1.635040|0.500000|
|17.583787|8.793081|6.818411|12.034160|6.509482|3.917714|3.291324|3.969630|3.195198|3.746028|0.091366|3.742091|2.465983|2.477710|2.414084|2.377444|0.058362|3.327191|2.430449|4.125825|3.349021|2.251900|1.914810|2.600590|2.311297|2.372961|2.794256|3.368723|3.194209|2.722396|6.956842|5.955578|5.234680|2.240993|3.933870|3.650588|1.880028|1.723370|0.300960|0.500000|
|17.611985|8.798435|6.828187|12.847476|6.271196|3.920876|3.567094|4.250333|3.377318|3.662097|0.087105|3.519227|2.699017|2.841922|2.793998|2.846342|0.068511|4.089722|2.944324|4.995676|3.922400|2.558947|2.136635|3.178444|2.763953|2.826094|3.387514|4.276096|4.063955|3.184456|8.275771|6.635433|6.037410|2.504880|4.266960|4.092446|2.055595|1.891888|0.300833|0.302666|0.500000|
|8.825863|17.560489|8.881165|10.765904|9.856130|6.698950|4.760088|5.133135|3.836479|4.675569|0.118450|4.000140|3.009786|2.883904|2.640620|2.484119|0.060476|3.547230|2.740843|4.662899|3.966832|2.766394|2.275327|2.554593|2.201566|2.155818|2.422199|2.925529|3.036939|2.252369|5.436613|4.932284|4.422896|2.395777|4.270191|3.767741|1.914915|1.718788|0.213613|0.209885|0.172922|0.500000|
|8.864793|17.522547|8.908809|11.366730|9.068171|6.678520|5.703565|5.773295|4.160106|4.513478|0.109493|3.734697|3.458652|3.502611|3.159768|3.032326|0.071951|4.513837|3.544589|6.033367|5.023452|3.394460|2.670810|3.095296|2.582406|2.480293|2.781946|3.466870|3.755336|2.497431|6.011306|5.306375|4.882059|2.725308|4.703908|4.258369|2.101351|1.885956|0.213975|0.173164|0.211517|0.303942|0.500000|
|3.603590|5.023149|5.782627|7.847089|12.532305|17.588118|8.851546|9.442454|5.937574|7.398728|0.243807|4.832168|4.674439|3.742227|3.172272|2.692957|0.065943|3.699328|2.967809|4.841626|4.821719|3.527296|2.895785|2.582035|2.188953|2.054078|2.201958|2.605833|2.891592|1.986641|4.522035|4.449527|3.954566|2.946524|5.585612|4.372807|2.225856|1.915028|0.090569|0.094464|0.090990|0.151590|0.137881|0.500000|
|4.773520|7.676541|7.212900|8.869036|12.321245|17.659385|8.872454|7.659553|4.944078|5.708228|0.153405|4.129681|4.140105|3.697709|3.143624|2.797044|0.067531|4.018884|3.274091|5.473432|5.115297|3.710096|2.915486|2.712354|2.278038|2.146686|2.330143|2.805455|3.111923|2.096784|4.871641|4.594973|4.160550|2.785738|5.033512|4.216736|2.108472|1.850374|0.121108|0.116688|0.116177|0.238984|0.232461|0.303756|0.500000|
|3.210731|4.247452|4.562657|6.692919|7.696349|8.933381|17.574252|12.512069|5.670339|5.031474|0.140127|3.593152|7.125883|5.591246|4.119013|3.391648|0.081671|4.905439|4.321959|6.945980|7.894812|6.326198|4.505636|3.008559|2.470751|2.224336|2.313026|2.737513|3.233537|2.018710|4.530859|4.401852|4.064311|3.479465|6.284001|5.032779|2.444760|2.097299|0.082917|0.080135|0.085921|0.115496|0.134490|0.217888|0.213964|0.500000|
|4.086255|5.611023|6.266511|9.073219|9.410223|8.906031|17.443103|12.183054|6.680569|5.651034|0.137181|4.053263|6.765677|6.645684|5.030718|4.258593|0.096736|6.328691|5.463212|8.328803|9.502993|5.987993|4.121206|3.873076|3.024047|2.705946|2.875937|3.580138|4.420919|2.442396|5.517552|5.231052|4.815962|3.963018|6.796859|5.705370|2.682796|2.304624|0.101613|0.097823|0.113304|0.136459|0.190737|0.174319|0.218811|0.301769|0.500000|
|2.862524|3.424387|4.550433|8.062039|7.671680|5.022804|5.687929|12.550658|17.650620|8.892140|0.215756|6.963818|7.252958|5.522074|5.349632|3.921102|0.094888|4.631002|3.372044|5.032307|5.570835|3.501942|3.069010|3.788673|3.125052|2.838200|2.976258|3.533391|4.121467|2.558634|5.458203|5.908387|4.994206|6.006682|13.879513|7.793550|3.949010|3.037803|0.069709|0.077043|0.080248|0.088651|0.093581|0.134399|0.109457|0.128629|0.138296|0.500000|
|3.615277|4.395813|6.294105|11.719889|9.470866|5.691902|6.705810|12.170477|17.512539|8.917807|0.175644|6.826875|6.782610|6.488564|6.493895|4.942742|0.110753|5.884482|4.157706|6.026398|6.666710|3.855057|3.181951|5.041096|3.832990|3.454114|3.763867|4.895459|6.160043|3.094529|6.668446|6.928004|5.852721|6.121490|11.179309|8.110513|3.805922|3.046135|0.085297|0.094358|0.104826|0.106173|0.121739|0.133783|0.126361|0.138069|0.187604|0.303053|0.500000|
|3.759656|4.225674|6.308281|14.104819|8.719911|4.430702|4.077900|6.235340|6.900721|8.723514|0.174722|17.670265|3.685090|3.458765|3.578317|3.157757|0.076703|3.879660|2.715213|4.239301|4.029101|2.562699|2.233919|3.509529|3.032899|3.030015|3.510535|4.330033|4.320342|3.199167|7.085713|7.741234|5.919143|3.749472|7.179212|5.775833|3.055701|2.580453|0.086231|0.108444|0.105947|0.106009|0.103817|0.113079|0.104522|0.092629|0.110132|0.177941|0.205200|0.500000|
|3.779047|4.363923|6.204256|11.495336|9.568133|4.749576|3.898421|5.623308|5.483310|8.824676|0.210352|17.573014|3.236472|2.914229|2.868388|2.545222|0.062981|3.252848|2.358106|3.782469|3.525970|2.350170|2.056512|2.713939|2.392154|2.386382|2.702667|3.201661|3.206073|2.549275|5.811972|6.096398|4.880306|2.939137|5.681890|4.570551|2.451649|2.115302|0.087912|0.113500|0.099313|0.118504|0.102746|0.129164|0.112926|0.090995|0.100680|0.140657|0.141916|0.301989|0.500000|
|2.990787|3.436622|4.674853|8.750860|7.576102|4.259380|3.887378|6.295912|6.688262|8.931757|0.227127|17.542472|3.711710|3.228747|3.239453|2.756131|0.068775|3.391064|2.436487|3.833528|3.720030|2.454012|2.189201|2.891417|2.548895|2.493079|2.741223|3.185426|3.293570|2.527824|5.535095|6.119964|4.881833|3.533178|7.271789|5.374713|2.948324|2.450463|0.071661|0.085943|0.081597|0.091850|0.086658|0.119079|0.097995|0.091485|0.098177|0.202061|0.162081|0.300518|0.301495|0.500000|
|2.419714|2.862100|3.409418|5.829513|5.433622|4.226940|5.676841|12.615061|7.326434|4.782688|0.129645|3.832236|17.764134|8.894555|7.091986|4.533997|0.112677|5.408268|4.182787|6.053298|7.762003|4.956370|4.538482|3.768876|3.088055|2.654356|2.631133|3.014197|3.688854|2.229504|4.730549|4.982807|4.501879|7.311963|15.914842|8.735475|4.127736|3.161124|0.061130|0.063417|0.068277|0.074805|0.083042|0.113992|0.097710|0.146513|0.139830|0.229179|0.174681|0.102497|0.088995|0.108049|0.500000|
|2.466966|2.981860|3.365523|5.485448|5.379797|4.694353|7.071431|12.554174|5.689799|4.236082|0.117941|3.278085|17.665950|8.806093|5.681063|4.088483|0.101285|5.478527|4.738956|7.056389|9.846331|7.612368|6.425904|3.326654|2.732048|2.365079|2.357569|2.708043|3.295941|2.019151|4.377498|4.433505|4.114416|4.861589|8.987983|6.585335|3.122594|2.572660|0.063504|0.063415|0.068701|0.079032|0.089819|0.126313|0.111518|0.216424|0.167889|0.149943|0.138876|0.086679|0.079689|0.089025|0.305891|0.500000|
|2.632936|2.778990|2.901730|5.295291|3.724512|2.755412|3.316045|4.470738|3.164282|2.664159|0.066530|2.417003|3.646589|5.129310|5.697712|9.066875|0.215331|26.032774|9.715917|14.312956|8.118835|4.377570|3.830221|7.111914|5.619019|4.277710|3.899144|4.309779|5.696515|3.030048|6.465458|5.945000|6.344435|4.133416|5.940288|7.231457|3.143469|2.985765|0.068875|0.065557|0.081403|0.067967|0.086053|0.067644|0.074359|0.086576|0.109185|0.081244|0.101302|0.071975|0.061009|0.062684|0.091437|0.092910|0.500000|
|2.594703|3.143560|3.289210|5.237876|4.979663|4.578668|6.887508|8.285769|4.240814|3.510994|0.095674|2.777806|7.317485|6.921257|4.666535|3.873591|0.095411|5.902885|5.861303|9.468757|12.362044|17.734318|8.844792|3.149528|2.592602|2.256161|2.257836|2.597672|3.147775|1.942041|4.289719|4.173588|3.987875|3.694355|6.330508|5.417280|2.561120|2.221420|0.068477|0.064922|0.072144|0.083260|0.100043|0.117231|0.119842|0.251080|0.189484|0.105225|0.112175|0.074726|0.070084|0.073051|0.148893|0.269950|0.101949|0.500000|
|2.562322|2.985747|2.985714|4.861447|4.224641|3.665365|4.917036|5.823095|3.387832|2.899479|0.077039|2.403677|4.888686|5.692615|4.292844|4.017140|0.099848|6.876804|7.837805|15.403384|12.640845|17.726365|8.874482|3.230572|2.679797|2.317208|2.295048|2.613565|3.167516|1.966404|4.369225|4.139402|4.082469|3.295042|5.386785|5.092860|2.386996|2.141024|0.068970|0.063170|0.072651|0.077687|0.097417|0.091607|0.101682|0.155800|0.155078|0.084561|0.095334|0.066396|0.061547|0.062686|0.109085|0.151387|0.122697|0.306005|0.500000|
|2.005201|2.249068|2.333117|3.963200|3.317481|2.714059|3.450034|4.728925|2.900927|2.428864|0.065269|2.098501|4.409747|5.299532|4.393952|4.137295|0.113718|6.495785|6.291339|11.032963|9.395979|8.821518|17.572750|3.130432|2.707086|2.280029|2.161310|2.358011|2.837853|1.849061|4.000686|3.919521|3.918664|3.515079|5.633955|5.643103|2.641108|2.396838|0.053622|0.050953|0.057463|0.058890|0.069511|0.070838|0.072581|0.103591|0.101225|0.077254|0.081664|0.058434|0.053277|0.056486|0.108691|0.136879|0.117249|0.173506|0.213402|0.500000|
|2.015931|2.307997|2.466580|4.158616|3.644041|3.020706|3.951648|5.808639|3.395909|2.758922|0.075560|2.337921|6.009399|6.320431|4.854006|4.011867|0.108328|5.677367|5.126521|8.093962|9.306732|8.749836|17.543274|3.071716|2.630326|2.230152|2.135951|2.351532|2.831927|1.832696|3.944270|3.958306|3.843284|4.064245|6.825152|6.165529|2.913527|2.534295|0.053234|0.051766|0.057103|0.061021|0.070195|0.080690|0.078079|0.120815|0.108868|0.092561|0.091839|0.064006|0.058583|0.063885|0.150004|0.208562|0.098972|0.208705|0.173014|0.300840|0.500000|
|1.972213|2.253150|2.316036|3.840599|3.384162|2.880031|3.646799|4.870283|2.868021|2.459078|0.067895|2.087317|4.403534|4.546026|3.617156|3.240187|0.086717|4.898821|4.606940|8.224809|7.570535|8.848375|17.548217|2.609418|2.268535|1.970178|1.911550|2.101714|2.473488|1.667025|3.648076|3.579140|3.515548|3.046211|5.159442|4.782765|2.319328|2.081856|0.053067|0.050279|0.055338|0.060353|0.069570|0.077119|0.077440|0.117308|0.101792|0.076148|0.077603|0.056860|0.053463|0.056376|0.107264|0.150991|0.089392|0.213835|0.212669|0.301422|0.301302|0.500000|
|2.172178|2.222306|2.449620|4.753621|3.175032|2.211392|2.506939|3.679879|2.872067|2.437987|0.060861|2.393934|2.956505|3.701146|4.872739|6.997126|0.229472|7.117135|3.843576|5.866845|4.646102|2.734503|2.606523|8.924891|17.716254|8.937866|5.657744|4.958886|5.657746|4.110159|7.635236|8.122403|9.015197|4.714657|6.596506|10.691523|4.808950|5.293912|0.055707|0.057033|0.066970|0.055256|0.064146|0.056208|0.057935|0.064182|0.076121|0.079348|0.092699|0.073808|0.059742|0.064261|0.082124|0.073023|0.149292|0.069286|0.072150|0.076652|0.073680|0.063124|0.500000|
|2.207220|2.161641|2.369742|4.762690|2.978685|2.009654|2.167593|3.115728|2.518945|2.265928|0.056280|2.334491|2.357809|2.747217|3.328362|4.082754|0.114732|4.763170|2.813448|4.502631|3.496790|2.147702|2.014539|5.637444|8.919945|17.746098|8.920831|5.644872|4.963248|7.026625|11.117937|12.612683|17.641519|3.347898|5.152723|6.919282|3.595722|3.975248|0.056396|0.059232|0.069087|0.053656|0.060696|0.051224|0.053208|0.055031|0.065282|0.069221|0.081002|0.073707|0.059538|0.062228|0.065482|0.058718|0.101405|0.056146|0.057799|0.057929|0.056475|0.050272|0.216010|0.500000|
|4.228106|3.974797|4.668309|11.112684|5.131133|3.137867|3.212184|4.415007|3.854335|3.688752|0.084683|3.884099|2.990183|3.355017|3.762181|4.082435|0.096512|5.167476|3.263313|5.143148|4.250148|2.563241|2.219571|5.639376|4.960554|5.639742|8.873034|17.736724|8.962312|7.037385|16.712404|13.600470|10.841616|3.527373|5.735498|6.039036|2.990025|2.762622|0.098278|0.112612|0.145733|0.091048|0.106285|0.075829|0.082849|0.076335|0.100250|0.096774|0.134671|0.134013|0.099063|0.093602|0.079223|0.072191|0.102371|0.069722|0.069446|0.060979|0.061249|0.055610|0.107651|0.123938|0.500000|
|4.003245|4.388799|5.351950|10.923990|6.334988|4.105297|4.764029|6.629767|5.585466|4.559197|0.102314|4.136196|4.586620|5.760700|6.564321|6.944409|0.140308|8.724354|5.314824|7.558466|7.038735|3.785464|3.091950|8.890819|5.658544|4.964183|5.667020|8.993024|17.756071|4.126856|8.937465|8.377296|7.565517|5.188178|7.872592|8.015400|3.559889|3.095045|0.094996|0.099466|0.129018|0.099423|0.128903|0.094983|0.104668|0.108218|0.161870|0.130566|0.222504|0.133160|0.099282|0.100030|0.114554|0.104824|0.152965|0.101076|0.099693|0.083936|0.084925|0.074570|0.124166|0.107754|0.218060|0.500000|
|2.022160|2.160036|2.548732|4.931090|3.565283|2.417202|2.688179|4.417122|3.755746|3.076124|0.078375|3.179227|3.531860|3.742224|4.775974|4.258619|0.120088|4.392491|2.835016|4.287382|4.079486|2.521630|2.447174|4.446786|4.409801|3.929058|3.599840|3.616518|3.972137|3.040897|5.856080|7.212435|6.229913|7.278204|13.086672|16.529120|17.628644|8.814699|0.050853|0.054999|0.059496|0.055337|0.059936|0.064092|0.060173|0.067881|0.074994|0.120162|0.113710|0.096637|0.075458|0.093227|0.112247|0.083830|0.081226|0.068427|0.063093|0.067069|0.074242|0.060268|0.120639|0.100181|0.089019|0.101621|0.500000|
|1.822544|1.967735|2.267970|4.240383|3.232748|2.282558|2.598381|4.286586|3.382532|2.743249|0.072084|2.704191|3.661135|3.854628|4.775740|4.115414|0.122924|4.328462|2.873011|4.357875|4.204962|2.659151|2.700009|3.826239|3.734826|3.201221|2.885588|2.923719|3.307666|2.464383|4.881098|5.669223|5.184601|7.257188|13.151801|16.531253|17.625879|8.815210|0.046491|0.049136|0.053081|0.051009|0.055453|0.061286|0.057082|0.067564|0.071745|0.107950|0.098027|0.078874|0.065227|0.079299|0.120214|0.089511|0.079506|0.071529|0.065497|0.074316|0.084517|0.066186|0.108571|0.083188|0.072781|0.087379|0.302462|0.500000|
|1.695618|1.780193|1.988233|3.752073|2.728268|1.932051|2.179678|3.373380|2.606839|2.200350|0.057200|2.180885|2.820817|3.203717|4.015942|4.171483|0.139130|4.425934|2.800105|4.344769|3.791084|2.390689|2.448215|4.011876|4.469726|3.743659|3.088385|2.920630|3.227305|2.625879|5.079692|5.849705|5.787786|4.894330|7.513196|12.888192|8.846900|17.567891|0.043749|0.045478|0.050164|0.045811|0.050607|0.051112|0.049698|0.057199|0.062315|0.077565|0.078193|0.064789|0.054124|0.061798|0.085048|0.071068|0.085599|0.062273|0.060852|0.070629|0.073605|0.060207|0.147886|0.102676|0.070655|0.081016|0.172974|0.210737|0.500000|
|1.851101|1.916939|2.167675|4.202804|2.917636|2.009873|2.228843|3.431864|2.764781|2.360806|0.060189|2.409141|2.755676|3.129408|4.000874|4.297138|0.134102|4.474482|2.755022|4.260855|3.687303|2.283556|2.249281|4.721312|5.754572|5.073532|4.010988|3.603648|3.823635|3.358988|6.204143|7.600096|7.363364|4.886830|7.494769|12.818054|8.851091|17.582540|0.047279|0.049975|0.055412|0.048830|0.053875|0.052672|0.051646|0.057310|0.064296|0.081728|0.085400|0.073640|0.059579|0.067802|0.081973|0.068009|0.087357|0.060070|0.058762|0.064132|0.066355|0.055526|0.182010|0.140956|0.085108|0.091744|0.211746|0.173032|0.300499|0.500000|
|1.649011|1.722088|1.944102|3.708232|2.675502|1.860836|2.047734|3.190321|2.544502|2.196302|0.057297|2.249000|2.574603|2.783143|3.382138|3.359468|0.103071|3.664835|2.369384|3.714508|3.268820|2.092358|2.107617|3.441661|3.805774|3.478160|2.992311|2.802102|2.963254|2.643258|5.071194|6.154110|5.803371|4.273519|7.171953|10.208633|8.905995|17.557141|0.042342|0.044853|0.048540|0.044553|0.048169|0.049681|0.047642|0.053329|0.057727|0.077300|0.075559|0.067095|0.055870|0.064958|0.078740|0.064594|0.070904|0.055795|0.053475|0.059483|0.063261|0.052702|0.115704|0.096961|0.069166|0.074771|0.211321|0.212342|0.300859|0.300909|0.500000|
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