Version2.1
2020-12-27T00:09:31Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
26-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE C[C@H](CCC=C(C)C)Nc1cc2c(c(n(c2nc1)CCC(C)C)C(=O)OC)NC(=O)COC C14543655
RHF
6-31G(d)
(6D,7F)
C[C@H](CCC=C(C)C)Nc1cc2c(c(n(c2nc1)CCC(C)C)C(=O)OC)NC(=O)COC
C01[X(C25H38N4O4)]
207
C1
571
COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)N[C@@H](CCC=C(C)C)C
COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)N[C@@H](CCC=C(C)C)C
COCC(=O)Nc1c2cc(N[C@H](C)CCC=C(C)C)cnc2n(CCC(C)C)c1C(=O)OC
InChIKey=LWTZIZCUKHLGJW-GOSISDBHSA-N
InChI=1S/C25H38N4O4/c1-16(2)9-8-10-18(5)27-19-13-20-22(28-21(30)15-32-6)23(25(31)33-7)29(12-11-17(3)4)24(20)26-14-19/h9,13-14,17-18,27H,8,10-12,15H2,1-7H3,(H,28,30)/t18-/m1/s1
InChI=1/C25H38N4O4/c1-16(2)9-8-10-18(5)27-19-13-20-22(28-21(30)15-32-6)23(25(31)33-7)29(12-11-17(3)4)24(20)26-14-19/h9,13-14,17-18,27H,8,10-12,15H2,1-7H3,(H,28,30)/t18-/m1/s1/f/h28H
C[C@H](CCC=C(C)C)Nc1cc2c(c(n(c2nc1)CCC(C)C)C(=O)OC)NC(=O)COC
C01[X(C25H38N4O4)]
207
C01
571
COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)N[C@@H](CCC=C(C)C)C
COCC(=O)N[C]1[C]2[CH][C]([CH][N][C]2N([C]1C(=O)OC)CCC(C)C)N[C@@H](CCC=C(C)C)C
COCC(=O)N[C]1[C]2[CH][C]([CH][N][C]2N(CCC(C)C)[C]1C(=O)OC)N[C@H](C)CCC=C(C)C
InChIKey=LWTZIZCUKHLGJW-GOSISDBHSA-N
InChI=1S/C25H38N4O4/c1-16(2)9-8-10-18(5)27-19-13-20-22(28-21(30)15-32-6)23(25(31)33-7)29(12-11-17(3)4)24(20)26-14-19/h9,13-14,17-18,27H,8,10-12,15H2,1-7H3,(H,28,30)/t18-/m1/s1
InChI=1/C25H38N4O4/c1-16(2)9-8-10-18(5)27-19-13-20-22(28-21(30)15-32-6)23(25(31)33-7)29(12-11-17(3)4)24(20)26-14-19/h9,13-14,17-18,27H,8,10-12,15H2,1-7H3,(H,28,30)/t18-/m1/s1/f/h28H
3362.2775054950
-1486.0799643
1-A
25695.0469
124
447
571
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9.93398
3.9476 -0.4379 -1.9765
4.4364
|XX|YY|ZZ|XY|XZ|YZ|
-167.3926 -189.3179 -202.9988 2.0988 1.4973 -0.3723
|XX|YY|ZZ|XY|XZ|YZ|
19.1772 -2.7481 -16.4290 2.0988 1.4973 -0.3723
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
201.7443 129.7013 -4.5787 123.9753 6.7927 -21.4228 26.3164 10.2717 -6.2439 9.7470
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-22123.6763 -9432.5505 -1052.0093 -8.2150 -12.0374 633.2578 97.8655 -23.7233 51.7636 -5112.6068 -4053.6862 -1916.8350 185.9202 6.0222 20.3332
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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|A|A|A|A|A|A|
12.5431 13.7641 15.7675 23.5912 26.2546 30.4905 35.4529 39.2921 41.5905 46.6343 49.6708 63.7323 86.4742 92.9206 101.8437 105.7901 107.7816 126.5402 141.3306 144.2777 161.5560 169.6214 176.6519 189.7625 199.0327 203.7390 212.9066 229.8921 241.4818 243.4317 253.4134 269.0069 277.0084 282.6072 298.1911 318.5760 321.2906 332.7051 342.3493 364.2925 384.8659 394.2471 411.1373 417.6821 424.1444 424.9734 440.0003 450.7729 479.0888 480.6645 490.8891 506.3744 522.1637 541.7535 591.8637 616.0932 645.6256 657.1830 693.6614 710.2987 734.9520 741.4013 757.8835 780.5392 814.0682 832.2404 839.9205 863.4634 866.0373 867.2195 877.4690 881.1083 903.7964 938.9577 964.8313 972.3718 1005.2620 1010.2477 1029.7264 1041.2917 1046.1203 1047.7486 1058.4929 1064.4017 1071.0318 1081.2081 1094.0115 1095.3888 1112.2438 1118.6878 1123.0322 1125.4326 1137.5723 1150.9954 1156.5385 1195.6315 1199.6994 1216.1433 1235.1100 1241.8798 1260.1057 1264.2228 1275.2708 1290.0342 1293.7944 1296.3620 1298.5769 1302.0064 1320.6743 1327.8881 1335.3691 1354.5400 1362.1513 1375.8671 1387.0296 1394.6094 1400.7927 1407.0527 1422.2119 1434.7944 1437.9127 1456.8075 1475.5853 1493.0451 1500.3693 1504.1460 1515.8739 1519.5840 1535.6034 1553.0905 1556.1381 1559.9373 1562.7478 1567.5188 1572.0993 1575.8770 1577.3978 1582.8856 1597.9938 1619.4302 1621.5254 1628.9596 1630.0247 1630.9658 1634.0496 1634.8507 1638.4088 1639.1652 1641.5244 1641.6162 1643.8602 1645.0787 1645.8478 1646.0070 1648.0187 1649.9620 1650.1457 1654.1234 1657.6159 1658.6393 1660.3501 1671.1650 1687.1987 1758.7100 1798.6641 1830.3446 1912.2948 1920.7133 2003.9707 3160.6053 3166.3076 3179.8493 3180.5582 3184.2066 3193.1025 3193.3867 3195.7357 3196.1112 3200.3060 3211.6603 3213.8403 3225.0031 3226.1074 3226.5384 3226.6653 3232.9246 3250.0760 3252.5522 3257.0113 3257.2933 3260.6555 3262.6636 3264.1918 3268.3653 3276.1626 3277.4317 3303.3638 3304.5400 3312.8624 3317.6531 3342.6765 3352.3791 3355.4846 3367.8891 3446.4110 3766.2187 3819.3549
4.2153 3.9287 4.1273 2.9747 2.6828 3.7651 4.1488 2.8268 3.7899 3.4068 3.3490 4.2641 3.9933 4.5376 3.5464 3.1310 3.7438 2.6126 1.5568 1.8080 2.3036 2.4277 3.5060 1.5140 2.7702 1.8730 1.8617 4.0152 1.1877 1.1151 1.6705 1.4576 1.7301 3.4712 3.6700 2.6502 3.3069 3.4518 3.3520 3.4709 4.3970 3.4888 3.2715 3.1891 3.0694 2.8604 3.6268 3.2413 2.5834 2.7688 3.0476 3.5984 3.2117 2.9635 2.7801 4.0465 3.2903 6.3696 4.3155 3.9815 1.3694 4.7533 5.3787 2.3346 2.1353 2.3258 1.5173 3.0178 4.4901 4.2156 3.0352 6.8282 2.7375 1.4650 1.5808 3.6202 2.7506 1.1936 1.8612 2.0604 1.5124 1.4617 1.9090 1.6882 3.4803 1.8067 2.1034 1.4519 3.7308 2.5912 1.2562 3.3374 2.0622 4.6384 3.7225 2.2627 1.5707 1.6570 1.9840 2.1862 2.8459 2.3308 2.3087 2.3562 2.1582 1.2678 1.2909 1.7162 3.1101 2.8650 1.7111 1.9518 1.8500 2.0241 2.5056 1.9808 1.3123 1.1060 2.5691 1.3038 1.1908 1.4911 1.3212 1.3339 1.3579 1.9439 1.4062 1.3296 3.4301 1.6907 2.0151 1.3405 1.4425 1.3628 1.4738 1.2675 1.3551 1.7518 2.1301 1.0669 1.4659 1.0936 1.1692 1.1011 1.1132 1.1804 1.1302 1.0444 1.2567 1.0669 1.0827 1.0520 1.1236 1.0486 1.0783 1.0659 1.0717 1.1057 1.1183 1.1338 2.3809 1.1395 2.4191 4.5712 3.1492 5.1779 6.5962 9.8336 9.3403 1.0552 1.0841 1.0662 1.0410 1.0403 1.0425 1.0367 1.1018 1.0425 1.0402 1.0613 1.0825 1.0968 1.0996 1.1054 1.0648 1.1008 1.1021 1.1032 1.1012 1.0291 1.1022 1.1023 1.1027 1.1006 1.1018 1.0999 1.0608 1.0894 1.0944 1.0986 1.1092 1.1081 1.1094 1.0922 1.0934 1.0750 1.0783
0.0004 0.0004 0.0006 0.0010 0.0011 0.0021 0.0031 0.0026 0.0039 0.0044 0.0049 0.0102 0.0176 0.0231 0.0217 0.0206 0.0256 0.0246 0.0183 0.0222 0.0354 0.0412 0.0645 0.0321 0.0647 0.0458 0.0497 0.1250 0.0408 0.0389 0.0632 0.0621 0.0782 0.1633 0.1923 0.1585 0.2011 0.2251 0.2315 0.2714 0.3837 0.3195 0.3258 0.3278 0.3253 0.3044 0.4137 0.3881 0.3494 0.3769 0.4327 0.5436 0.5159 0.5125 0.5738 0.9049 0.8081 1.6208 1.2234 1.1835 0.4358 1.5394 1.8202 0.8380 0.8337 0.9491 0.6307 1.3257 1.9842 1.8679 1.3769 3.1233 1.3175 0.7610 0.8670 2.0167 1.6377 0.7177 1.1628 1.3163 0.9752 0.9454 1.2602 1.1269 2.3522 1.2444 1.4833 1.0264 2.7193 1.9106 0.9334 2.4906 1.5723 3.6205 2.9336 1.9058 1.3319 1.4439 1.7832 1.9866 2.6625 2.1949 2.2122 2.3102 2.1285 1.2553 1.2826 1.7142 3.1961 2.9764 1.7978 2.1099 2.0225 2.2575 2.8401 2.2699 1.5172 1.2901 3.0617 1.5814 1.4507 1.8645 1.6949 1.7519 1.8010 2.5913 1.9038 1.8089 4.7656 2.4028 2.8751 1.9219 2.0755 1.9730 2.1461 1.8546 1.9865 2.5860 3.2048 1.6486 2.2709 1.7098 1.8303 1.7258 1.7512 1.8589 1.7876 1.6533 1.9952 1.6940 1.7238 1.6775 1.7933 1.6738 1.7255 1.7097 1.7194 1.7825 1.8104 1.8378 3.8672 1.8751 4.0574 8.3305 6.0027 10.2205 14.2119 21.3740 22.1001 6.2103 6.4036 6.3519 6.2045 6.2144 6.2624 6.2286 6.6299 6.2743 6.2767 6.4497 6.5876 6.7213 6.7427 6.7802 6.5316 6.7788 6.8588 6.8764 6.8828 6.4333 6.9043 6.9136 6.9226 6.9269 6.9676 6.9612 6.8200 7.0090 7.0764 7.1243 7.3024 7.3373 7.3597 7.2988 7.6518 8.9840 9.2680
0.0303 0.1787 0.0607 0.0654 4.9585 0.6785 0.5626 2.0051 0.1316 4.8057 2.6555 1.6926 0.9130 2.0625 0.2823 0.5978 0.2079 0.5729 0.5000 0.9447 1.8666 0.5478 0.8148 1.5555 0.4310 0.5447 0.3310 0.4853 4.5787 0.0083 0.8929 0.1912 0.1568 3.2612 2.6829 1.2120 1.9360 1.9522 8.9735 5.1731 2.3699 4.0344 1.0482 11.5495 7.3224 4.1508 7.0916 1.4433 5.6196 6.3221 5.9260 6.2051 0.9844 0.8597 3.8069 6.2801 47.1497 14.5945 7.1303 44.7348 49.6011 3.5144 2.9164 42.3984 10.8806 27.2820 14.5557 3.1937 5.5962 21.9840 6.7760 43.9981 10.5994 6.0552 20.8085 33.7483 13.1330 1.4073 2.4261 5.1178 0.0210 1.5017 2.8275 9.6757 42.2917 10.0177 1.1805 0.2733 6.7743 6.0393 3.7970 11.7087 1.4606 23.7651 7.1886 13.3514 7.7297 0.1829 69.9623 20.3516 229.5462 119.1406 11.2662 82.1054 55.5341 3.5036 11.2833 3.2223 128.6610 270.1873 1.6250 70.2698 28.1838 237.2761 197.6429 252.7269 15.6957 17.7008 265.0125 96.1486 36.1338 185.3640 1.5541 15.7026 11.8404 102.7410 14.9583 10.7184 140.1659 40.4779 283.5615 15.3669 129.5730 8.6526 8.1536 0.5807 20.9131 132.5313 44.9964 0.6048 0.1379 0.8692 5.4026 9.3155 13.4352 39.8199 32.8400 10.8981 3.2573 4.1629 3.4747 2.1056 3.2355 4.2929 12.4945 2.3357 10.2586 1.1961 36.0286 31.0977 245.7856 3.0184 146.6650 45.0288 449.7145 168.9351 2.6627 468.6512 261.0161 32.8904 27.3443 16.6282 68.2104 32.3749 89.1429 30.6803 43.5017 29.1469 25.9077 21.7916 14.5608 10.3204 9.9212 76.7277 33.6713 76.1248 2.2086 3.1815 18.4290 50.2588 59.8531 114.4882 74.4387 61.4785 59.3245 19.3934 37.6747 40.4368 53.4047 42.6016 23.7427 13.0274 24.1377 31.6795 10.4050 3.6789 103.4488
0.4750 0.8010 0.2765 1.1199 0.8979 0.4251 0.7142 0.3141 0.4398 0.1826 1.7718 0.6916 0.3891 0.7992 1.4797 0.3865 1.1765 0.0828 0.3432 0.8155 0.5652 0.6179 0.4143 0.2694 0.6849 0.2701 0.6958 1.4256 0.1219 0.0563 1.0871 0.6801 0.9282 0.7346 0.2923 4.3752 1.2402 0.8765 0.8045 0.8261 1.7731 0.3235 0.5580 0.6005 0.7008 0.2359 1.4360 1.6680 3.5565 2.5998 2.6492 1.2127 1.4933 3.0248 4.4822 1.1104 1.5714 6.6814 1.8807 1.2507 2.7728 2.3372 3.3838 8.8224 7.9049 1.1083 3.4417 3.8385 10.0697 11.0264 4.7734 3.7242 17.5253 12.9452 8.9541 3.7239 21.9855 0.9281 11.4394 27.5902 8.5639 5.2811 0.9377 3.8292 10.3087 9.2940 3.4128 1.0160 15.4984 4.4517 1.1146 9.9483 1.1038 7.6965 10.2734 11.9921 17.7385 1.1485 2.0487 15.6728 48.0441 72.9152 34.8793 7.9822 12.7214 5.3453 7.4084 5.5027 4.1401 58.7557 24.6144 7.5041 2.2048 125.5702 7.5686 7.0157 5.5895 12.2232 5.4582 5.6807 20.5807 13.3654 27.7345 2.1586 5.6958 46.9183 17.9713 8.1119 1.1951 2.4134 19.7111 1.8473 3.9998 10.8852 47.4229 21.6938 23.0613 180.8083 215.6197 16.1456 83.2103 6.7239 21.6346 7.4679 20.2683 8.2912 17.9860 0.9482 21.8026 16.1905 30.1221 30.6871 32.9084 19.3530 14.4883 24.6260 5.4352 21.1535 33.9189 12.4161 188.0355 18.0375 48.2175 142.7561 59.3242 40.1517 98.5271 91.6394 14.9444 20.8263 73.9830 31.7876 146.3063 55.0059 248.0171 26.7775 40.0277 157.2253 124.1429 99.4566 68.9817 29.3542 18.8374 49.2218 114.5757 204.1651 5.1926 7.9983 113.5513 129.3506 80.1840 163.6242 11.8323 60.0855 71.0286 46.7620 59.2203 83.3152 40.6224 107.7626 57.5433 27.4840 75.2431 117.5017 43.4358 45.7432 44.2968
0.7388 0.7350 0.7484 0.7500 0.6332 0.6390 0.6542 0.7408 0.7496 0.4790 0.7499 0.7385 0.6901 0.6538 0.6616 0.3116 0.7258 0.4842 0.5141 0.5975 0.2680 0.4721 0.7120 0.5412 0.2339 0.2885 0.1877 0.5129 0.6507 0.6770 0.6396 0.5972 0.2948 0.1230 0.5834 0.1467 0.7348 0.5775 0.5178 0.6689 0.4982 0.5613 0.6327 0.7375 0.1938 0.2060 0.2922 0.6992 0.7397 0.1770 0.7500 0.6845 0.7500 0.5954 0.6537 0.7341 0.7346 0.2891 0.6871 0.5163 0.4446 0.6149 0.7060 0.3624 0.1038 0.5560 0.1740 0.3321 0.1173 0.1725 0.5998 0.7461 0.0926 0.3230 0.2918 0.1552 0.2937 0.7423 0.7226 0.5418 0.7405 0.6839 0.7395 0.7459 0.0821 0.3116 0.4609 0.4423 0.6020 0.7489 0.7123 0.7224 0.0759 0.3594 0.1668 0.6874 0.3670 0.7287 0.7486 0.0995 0.4596 0.7500 0.3627 0.2875 0.6577 0.7495 0.7298 0.7159 0.7500 0.4371 0.3915 0.5465 0.7490 0.1916 0.3810 0.1584 0.6696 0.7321 0.3198 0.6256 0.7497 0.5686 0.5486 0.6599 0.6772 0.3546 0.3573 0.5109 0.3544 0.7083 0.7494 0.7056 0.7448 0.7089 0.3571 0.4135 0.2887 0.3527 0.4536 0.6013 0.4040 0.3460 0.7089 0.6829 0.5243 0.6659 0.7265 0.6878 0.3885 0.7068 0.5374 0.6867 0.5745 0.7487 0.4718 0.7478 0.7494 0.7357 0.1858 0.1620 0.1809 0.6494 0.3193 0.3410 0.2765 0.2486 0.2730 0.2660 0.1742 0.1161 0.5233 0.3056 0.0333 0.1260 0.0791 0.0104 0.6340 0.0235 0.0343 0.0128 0.5645 0.4044 0.4853 0.7393 0.1506 0.7493 0.2606 0.7046 0.5864 0.0086 0.7498 0.5659 0.2286 0.7395 0.6953 0.7266 0.0438 0.3009 0.6726 0.4817 0.7482 0.7485 0.7182 0.2948 0.3112 0.1740 0.1144
0.8498 0.8472 0.8561 0.8571 0.7754 0.7798 0.7910 0.8511 0.8569 0.6478 0.8571 0.8496 0.8166 0.7907 0.7964 0.4751 0.8411 0.6524 0.6791 0.7481 0.4227 0.6414 0.8318 0.7023 0.3791 0.4479 0.3161 0.6780 0.7884 0.8074 0.7802 0.7478 0.4553 0.2191 0.7369 0.2559 0.8471 0.7322 0.6823 0.8016 0.6651 0.7190 0.7750 0.8489 0.3246 0.3417 0.4522 0.8230 0.8504 0.3007 0.8571 0.8127 0.8571 0.7464 0.7906 0.8466 0.8470 0.4485 0.8146 0.6810 0.6156 0.7616 0.8277 0.5320 0.1881 0.7147 0.2964 0.4986 0.2099 0.2943 0.7499 0.8546 0.1695 0.4883 0.4517 0.2687 0.4541 0.8521 0.8390 0.7029 0.8509 0.8123 0.8502 0.8545 0.1517 0.4751 0.6310 0.6134 0.7516 0.8564 0.8320 0.8388 0.1410 0.5287 0.2858 0.8147 0.5369 0.8431 0.8563 0.1810 0.6297 0.8571 0.5324 0.4466 0.7935 0.8568 0.8438 0.8344 0.8571 0.6083 0.5627 0.7068 0.8565 0.3216 0.5518 0.2735 0.8021 0.8453 0.4846 0.7697 0.8569 0.7250 0.7086 0.7951 0.8075 0.5236 0.5265 0.6762 0.5233 0.8293 0.8568 0.8274 0.8537 0.8296 0.5263 0.5850 0.4481 0.5215 0.6241 0.7510 0.5755 0.5141 0.8297 0.8116 0.6880 0.7994 0.8416 0.8150 0.5596 0.8282 0.6991 0.8143 0.7297 0.8563 0.6411 0.8557 0.8568 0.8478 0.3133 0.2788 0.3064 0.7874 0.4841 0.5086 0.4332 0.3982 0.4289 0.4203 0.2967 0.2081 0.6871 0.4682 0.0644 0.2238 0.1465 0.0206 0.7760 0.0459 0.0664 0.0253 0.7216 0.5759 0.6535 0.8501 0.2617 0.8567 0.4135 0.8267 0.7392 0.0170 0.8570 0.7228 0.3721 0.8503 0.8202 0.8417 0.0840 0.4626 0.8042 0.6502 0.8560 0.8562 0.8360 0.4553 0.4747 0.2964 0.2053
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 70 71
6 6 1 6 6 6 6 6 6 7 6 6 6 6 6 7 6 7 6 6 6 6 6 6 6 8 8 6 7 6 8 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
14393.4008 31336.5405 43678.9092
0.99997 -0.00732 0.00296 0.00734 0.99996 -0.00598 -0.00291 0.00600 0.99998
1
0.00602 0.00276 0.00198
0.12539 0.05759 0.04132
18.05 19.80 22.69 33.94 37.77 43.87 51.01 56.53 59.84 67.10 71.47 91.70 124.42 133.69 146.53 152.21 155.07 182.06 203.34 207.58 232.44 244.05 254.16 273.03 286.36 293.13 306.33 330.76 347.44 350.24 364.61 387.04 398.55 406.61 429.03 458.36 462.27 478.69 492.56 524.14 553.74 567.23 591.53 600.95 610.25 611.44 633.06 648.56 689.30 691.57 706.28 728.56 751.28 779.46 851.56 886.42 928.91 945.54 998.02 1021.96 1057.43 1066.71 1090.43 1123.02 1171.26 1197.41 1208.46 1242.33 1246.03 1247.74 1262.48 1267.72 1300.36 1350.95 1388.18 1399.03 1446.35 1453.52 1481.55 1498.19 1505.13 1507.48 1522.94 1531.44 1540.98 1555.62 1574.04 1576.02 1600.27 1609.54 1615.79 1619.25 1636.71 1656.03 1664.00 1720.25 1726.10 1749.76 1777.05 1786.79 1813.01 1818.93 1834.83 1856.07 1861.48 1865.18 1868.36 1873.30 1900.16 1910.53 1921.30 1948.88 1959.83 1979.57 1995.63 2006.53 2015.43 2024.44 2046.25 2064.35 2068.84 2096.02 2123.04 2148.16 2158.70 2164.13 2181.00 2186.34 2209.39 2234.55 2238.94 2244.40 2248.45 2255.31 2261.90 2267.34 2269.52 2277.42 2299.16 2330.00 2333.01 2343.71 2345.24 2346.60 2351.03 2352.19 2357.30 2358.39 2361.79 2361.92 2365.15 2366.90 2368.01 2368.24 2371.13 2373.93 2374.19 2379.91 2384.94 2386.41 2388.87 2404.43 2427.50 2530.39 2587.88 2633.46 2751.37 2763.48 2883.27 4547.41 4555.61 4575.09 4576.11 4581.36 4594.16 4594.57 4597.95 4598.49 4604.53 4620.86 4624.00 4640.06 4641.65 4642.27 4642.45 4651.46 4676.13 4679.70 4686.11 4686.52 4691.36 4694.25 4696.44 4702.45 4713.67 4715.49 4752.80 4754.50 4766.47 4773.36 4809.37 4823.33 4827.79 4845.64 4958.62 5418.75 5495.20
0.656910
0.692082
0.693027
0.582569
-1485.423054
-1485.387882
-1485.386938
-1485.497395
3.704746D-04
MUNgauss
RevisionA2.0
retrievium
27-Dec-2020
DUDE C[C@H](CCC=C(C)C)Nc1cc2c(c(n(c2nc1)CCC(C)C)C(=O)OC)NC(=O)COC C14543655
RHF
6-31G(d)
(6D,10F)
C1
458.289306
|X|Y|Z|
131.089987 87.923390 27.926975
68.532927
9
|36.858105|
|12.436365|36.858105|
|8.916256|17.540453|0.500000|
|7.535945|12.437213|0.247576|36.858105|
|4.869702|7.402722|0.193514|12.417259|36.858105|
|3.775558|4.881552|0.127168|7.557228|12.641035|36.858105|
|3.163518|3.853894|0.105382|5.326241|7.442393|14.375741|36.858105|
|2.989313|3.591278|0.104242|4.563173|6.041391|7.557099|12.616376|36.858105|
|2.630141|3.040438|0.081960|3.964384|4.855519|7.718452|12.608069|7.529555|36.858105|
|7.615557|12.998252|0.257140|7.793004|6.291902|4.360222|3.423659|3.129534|2.788398|53.358707|
|6.070719|7.717505|0.202438|5.076134|4.507306|3.372486|2.807489|2.667653|2.347525|18.291255|36.858105|
|5.287951|5.518803|0.141481|3.984059|3.490132|2.792197|2.378291|2.257831|2.051403|10.555449|13.901730|36.858105|
|3.991487|4.094305|0.112296|3.149620|2.883092|2.374182|2.078402|2.011256|1.815825|6.981877|7.998838|13.553744|36.858105|
|3.237109|3.188393|0.087288|2.579968|2.376876|2.023362|1.801527|1.748765|1.603143|5.114044|5.024669|7.218786|13.309818|36.858105|
|2.790268|2.803216|0.079100|2.313956|2.185866|1.874739|1.692740|1.665936|1.509780|4.373483|4.193263|5.214312|8.445750|13.860976|36.858105|
|2.909553|3.035454|0.088311|2.480090|2.387416|2.016280|1.821376|1.810937|1.605687|4.753594|4.716067|5.351957|8.421372|8.412514|13.639307|53.358707|
|3.568040|3.838758|0.111888|3.002461|2.862271|2.345718|2.080304|2.052756|1.805555|6.312115|7.066238|7.951223|13.616238|8.447195|8.617605|19.187674|36.858105|
|3.739988|4.323193|0.132977|3.356871|3.308568|2.636498|2.331837|2.327874|1.985714|7.088949|7.898298|6.760848|7.856232|5.366542|5.445483|10.937008|14.302863|53.358707|
|4.666416|5.960853|0.185601|4.334014|4.241873|3.195015|2.740562|2.696298|2.278399|10.679505|13.471858|7.967580|7.042448|4.662923|4.316116|7.389920|8.535947|19.898855|36.858105|
|2.512829|2.656115|0.078845|2.235160|2.206267|1.886709|1.731772|1.747372|1.532128|4.030770|3.762478|3.928010|5.210283|5.156203|7.348516|17.761030|7.725175|8.979293|4.550840|36.858105|
|2.217694|2.382062|0.069735|2.063940|2.081130|1.806586|1.663603|1.669513|1.485112|3.664827|3.304980|3.398458|4.268441|4.258555|5.605200|10.428485|5.702441|7.171223|3.934436|12.457187|36.858105|
|1.935841|2.073078|0.061076|1.835946|1.872213|1.651069|1.543825|1.566477|1.388325|3.102855|2.686319|2.700019|3.207184|3.206052|3.990199|6.712462|4.024550|5.405516|3.164624|7.410555|12.401359|36.858105|
|1.741147|1.869054|0.054350|1.687381|1.735743|1.553712|1.457501|1.469370|1.324452|2.809685|2.375147|2.388511|2.761038|2.779894|3.314129|5.193200|3.284063|4.419870|2.722556|4.882935|7.574715|12.436264|36.858105|
|1.959275|2.125220|0.063789|1.893107|1.958072|1.723006|1.625007|1.673568|1.452260|3.125158|2.666350|2.582527|2.961762|2.838314|3.373499|5.784455|3.748902|5.447085|3.235138|6.109991|7.455551|12.426761|7.572813|36.858105|
|2.336588|2.317770|0.065263|1.970033|1.871919|1.639038|1.498184|1.479117|1.353006|3.517080|3.176609|3.778486|5.190023|7.608095|13.027357|10.156833|5.247106|5.330149|3.253763|5.931725|4.994241|3.854729|3.281919|3.152337|36.858105|
|2.224793|2.166863|0.060212|1.860605|1.752843|1.550308|1.419005|1.394035|1.291038|3.259817|2.867160|3.447083|4.466545|6.589132|8.118186|7.130761|4.191099|4.438079|2.838518|4.321122|3.829634|3.134146|2.783659|2.635978|15.842269|73.516695|
|2.104123|2.116745|0.060400|1.824234|1.761237|1.551506|1.431265|1.425095|1.295432|3.173461|2.818116|3.183756|4.160848|5.240851|8.113965|9.079776|4.578460|4.979488|2.994680|6.654561|5.853633|4.696715|3.883091|3.631220|14.439728|15.363127|73.516695|
|1.839205|1.836055|0.052153|1.610299|1.557572|1.391326|1.293466|1.288966|1.181592|2.713814|2.337587|2.605797|3.221654|3.940327|5.207493|6.066774|3.416773|3.915824|2.448572|4.590921|4.375909|3.943598|3.482069|3.122080|8.150698|12.967051|23.861915|36.858105|
|3.015241|2.865600|0.076664|2.379291|2.165031|1.880273|1.679761|1.618313|1.514039|4.487925|4.070911|5.684228|7.448091|13.669006|7.824644|7.206301|5.256373|5.310387|3.624750|3.828613|3.348258|2.669759|2.394087|2.377088|6.450306|12.351012|7.955883|3.674715|53.358707|
|3.067410|2.884306|0.074904|2.436411|2.192315|1.922834|1.705507|1.619635|1.547931|4.559737|3.932141|5.465022|5.958831|7.687627|5.164334|5.486451|4.249830|4.621929|3.336370|3.099321|2.823706|2.311814|2.126975|2.092404|4.488644|8.657170|6.116191|2.972076|19.003407|36.858105|
|3.431645|3.261122|0.082387|2.748731|2.448130|2.134501|1.865529|1.747931|1.687388|5.350699|4.528781|6.477436|6.138487|6.536709|4.497761|5.175915|4.269497|4.806932|3.630910|2.953650|2.727413|2.237077|2.072089|2.055352|3.764155|6.882151|5.375599|2.609651|11.418797|15.983545|73.516695|
|2.568972|2.392135|0.062481|2.085542|1.889288|1.693555|1.521429|1.447531|1.400020|3.645316|3.003513|3.821920|4.078759|5.084573|4.008128|4.348219|3.227509|3.660358|2.636158|2.601924|2.415289|2.042129|1.908674|1.847875|3.883191|8.041808|5.469927|2.807729|10.839235|12.499643|14.151119|36.858105|
|2.539473|2.344825|0.060290|2.085515|1.875858|1.702180|1.526478|1.438418|1.415911|3.543464|2.805124|3.462189|3.457600|3.940265|3.190087|3.658432|2.785620|3.277142|2.425500|2.243459|2.107845|1.811594|1.710970|1.664093|3.048084|6.059565|4.491473|2.335404|7.269986|8.018167|12.673023|13.819306|73.516695|
|2.173607|2.013693|0.052248|1.825161|1.657737|1.525664|1.383070|1.307616|1.295577|2.983771|2.328024|2.765185|2.785523|3.151010|2.692376|3.132253|2.340880|2.802121|2.062398|1.975640|1.875258|1.642416|1.565774|1.510899|2.667774|5.364797|4.034742|2.159055|5.509917|5.208252|8.349230|8.196394|24.296778|36.858105|
|17.516844|8.776732|0.173628|6.859995|4.475608|3.663364|3.045812|2.791434|2.600169|9.250000|5.317381|4.982369|3.737001|3.117116|2.645083|3.659314|3.239262|4.489193|4.012410|2.313697|2.075293|1.813157|1.650984|1.814688|2.243023|3.854942|3.567348|1.769293|4.090119|3.174932|6.466972|2.684335|4.843654|2.321204|0.500000|
|17.566199|8.766130|0.212298|5.479113|4.028315|3.184802|2.733947|2.635206|2.310985|9.424280|6.647855|6.266944|4.730357|3.786468|3.204734|4.513464|4.112027|5.668740|5.046697|2.793819|2.404408|2.073285|1.841361|2.081330|2.639153|4.453799|4.165004|2.025871|4.748684|3.469008|6.779556|2.846400|4.893474|2.327290|0.301148|0.500000|
|17.544855|8.770989|0.214075|6.841993|4.574459|3.692036|3.202031|3.098894|2.666061|7.547215|4.660777|4.133188|3.348197|2.814376|2.493318|3.546157|3.097683|4.452455|3.930509|2.307319|2.039348|1.811338|1.630724|1.851161|2.132692|3.623365|3.459017|1.719840|3.600075|2.665710|5.170554|2.297404|4.048724|1.988663|0.301335|0.301486|0.500000|
|6.782923|8.874330|0.174588|17.482681|8.822805|7.002924|4.890853|3.969645|3.906436|9.737526|4.689609|3.888566|3.043764|2.531322|2.240684|3.204369|2.822509|4.164333|3.853075|2.104838|1.963479|1.742805|1.617690|1.774344|1.920527|3.258070|3.141159|1.568042|3.242897|2.498639|5.098833|2.150154|3.889054|1.911127|0.201967|0.139759|0.165299|0.500000|
|7.158634|8.877631|0.209849|17.526876|8.859438|6.887265|5.434442|4.853918|4.071724|7.678438|4.156971|3.427415|2.803899|2.353220|2.132815|3.093770|2.692466|4.051732|3.686044|2.072450|1.904737|1.715399|1.575158|1.777432|1.841154|3.107976|3.046194|1.525058|2.985590|2.236002|4.407859|1.946981|3.470330|1.727606|0.178790|0.143741|0.213973|0.304256|0.500000|
|4.581600|6.783708|0.209120|8.863862|17.569793|8.845780|6.942499|6.867785|4.491159|7.591023|4.353757|3.347101|2.843166|2.344794|2.193790|3.316184|2.909734|4.701539|4.394278|2.288671|2.144182|1.945595|1.788316|2.069372|1.879631|3.105444|3.173271|1.575936|2.872642|2.099260|4.099261|1.812520|3.164526|1.579572|0.111744|0.108810|0.123816|0.173623|0.213141|0.500000|
|4.499735|6.864874|0.176703|8.883576|17.555216|8.966833|5.848079|4.846521|4.233625|9.740439|5.053273|3.809663|3.121595|2.538119|2.327601|3.481769|3.106626|4.941390|4.764436|2.350833|2.245986|1.999355|1.862818|2.079116|1.975611|3.271430|3.299763|1.631529|3.116300|2.322656|4.659188|1.979898|3.481631|1.719827|0.117058|0.107685|0.112111|0.210680|0.174214|0.304436|0.500000|
|3.592802|4.469226|0.111484|6.667798|8.740972|17.634279|9.268678|5.487777|7.292654|5.718731|3.238582|2.746165|2.322314|1.995122|1.833402|2.650154|2.255983|3.385306|2.987002|1.808704|1.743688|1.588178|1.505916|1.638682|1.608907|2.723181|2.694952|1.363871|2.553038|1.945209|3.874636|1.720537|3.107000|1.567476|0.100996|0.084492|0.095810|0.201720|0.164257|0.172247|0.213692|0.500000|
|2.600559|3.092169|0.090150|3.741517|4.900259|5.920022|8.874544|17.513569|6.825795|3.809969|2.446195|2.088803|1.888333|1.653929|1.589899|2.358676|1.945412|3.005235|2.515311|1.690683|1.632767|1.546418|1.460626|1.661439|1.419741|2.375276|2.448819|1.250099|2.080994|1.525443|2.913327|1.368864|2.412598|1.238853|0.067845|0.065015|0.073988|0.092834|0.106864|0.153288|0.118298|0.129452|0.500000|
|2.851494|3.279000|0.094717|4.092825|4.866577|5.895170|8.881531|17.514384|6.881467|3.832139|2.428745|2.093495|1.875284|1.647605|1.570468|2.306129|1.903521|2.899434|2.433938|1.635942|1.555927|1.466175|1.374392|1.562808|1.404313|2.364638|2.405731|1.230545|2.091572|1.539164|2.937326|1.386517|2.456425|1.262612|0.074351|0.069928|0.084150|0.100685|0.127236|0.148817|0.109917|0.129247|0.303134|0.500000|
|3.318131|4.104072|0.124650|5.077489|6.862789|7.030951|8.743469|17.626141|5.468984|4.744697|2.978966|2.471014|2.197673|1.889095|1.803609|2.698121|2.267336|3.560971|3.066339|1.914481|1.811812|1.694185|1.572969|1.823664|1.588543|2.644847|2.721494|1.375571|2.354077|1.716175|3.286671|1.521212|2.667387|1.356782|0.083596|0.081346|0.095823|0.115842|0.149581|0.254757|0.148615|0.140091|0.301834|0.301944|0.500000|
|2.533588|2.840768|0.076893|3.643247|4.172224|5.976263|8.843553|6.822176|17.510387|3.481834|2.177620|1.924861|1.712503|1.523178|1.436221|2.069632|1.699081|2.524999|2.109400|1.452764|1.401155|1.314617|1.251572|1.374933|1.293876|2.202603|2.203271|1.134926|1.968501|1.477649|2.847536|1.345225|2.423060|1.252977|0.069676|0.061905|0.072752|0.099553|0.108427|0.109984|0.099947|0.156812|0.168025|0.204481|0.139782|0.500000|
|2.344674|2.705850|0.074092|3.374550|4.172781|5.977852|8.845475|6.826480|17.510420|3.451395|2.182142|1.914858|1.717118|1.523896|1.447123|2.101400|1.723325|2.585401|2.153852|1.486678|1.452716|1.368262|1.312706|1.437231|1.302683|2.205954|2.230893|1.147669|1.954527|1.461703|2.817997|1.325971|2.375607|1.227224|0.064031|0.058228|0.065674|0.091589|0.094627|0.111224|0.105606|0.156700|0.202693|0.169988|0.139415|0.302965|0.500000|
|2.616554|3.000761|0.078902|3.923626|4.645995|7.333622|8.807648|5.484018|17.580468|3.824936|2.347468|2.070247|1.821640|1.612417|1.508404|2.167218|1.791451|2.655639|2.240356|1.508826|1.467733|1.365470|1.308212|1.415988|1.352579|2.303572|2.292464|1.177285|2.086519|1.581949|3.086070|1.433497|2.595959|1.336179|0.073377|0.063758|0.072658|0.112915|0.109160|0.113552|0.116618|0.232594|0.139896|0.140488|0.122497|0.301010|0.301091|0.500000|
|7.065820|9.327466|0.182330|7.050322|5.537024|4.169270|3.259033|2.898297|2.732662|25.902549|9.514161|7.415457|4.835407|3.684903|3.077588|4.385181|4.138142|5.931100|5.889620|2.715546|2.506186|2.126799|1.952657|2.111031|2.510041|4.207687|3.987419|1.935897|4.576986|3.567102|7.753570|2.848290|5.032570|2.358964|0.204315|0.175750|0.142917|0.211674|0.145134|0.130301|0.174093|0.117589|0.072298|0.073218|0.087101|0.069747|0.068690|0.078216|0.500000|
|5.440458|5.234167|0.126574|3.931115|3.333316|2.734576|2.321856|2.171663|2.028952|9.533424|8.941566|17.799312|8.827866|6.352914|4.497618|5.869401|5.639402|6.669180|5.642079|3.293489|2.921233|2.379680|2.145969|2.266897|3.462952|5.863673|5.148012|2.433679|7.958751|6.360439|15.103833|4.326864|7.195498|3.126601|0.154709|0.176200|0.116423|0.111444|0.094645|0.086641|0.099704|0.076194|0.055583|0.056392|0.065116|0.053120|0.052275|0.057487|0.216206|0.500000|
|4.436082|6.084790|0.204410|4.681240|4.939376|3.593752|3.083694|3.082181|2.502751|9.939860|8.881523|5.675601|5.038390|3.694578|3.520005|5.908286|5.947048|12.786097|17.698408|3.948909|3.546908|2.988823|2.606686|3.172334|2.789259|4.378841|4.682173|2.202651|4.095944|2.823227|5.448513|2.304364|3.830999|1.862236|0.105108|0.125802|0.107504|0.111186|0.109997|0.149641|0.155907|0.090680|0.079983|0.075789|0.099639|0.063780|0.065966|0.067470|0.149867|0.124255|0.500000|
|2.650462|2.847532|0.086765|2.381812|2.371622|2.006635|1.847132|1.885320|1.618294|4.252728|3.961237|3.914603|4.909030|4.484031|5.679242|12.743011|7.520505|10.507620|5.100888|17.672636|8.825900|6.612982|4.434873|6.662070|4.584517|6.356615|8.743927|3.712321|4.634643|2.839381|4.915109|2.388250|3.730427|1.851514|0.066616|0.081559|0.068048|0.061323|0.061464|0.069495|0.069881|0.052824|0.050662|0.048882|0.057997|0.042596|0.043638|0.043951|0.077810|0.090037|0.126014|0.500000|
|2.327891|2.404466|0.071132|2.042374|2.000164|1.730959|1.601875|1.622402|1.427459|3.563670|3.233635|3.425545|4.437021|4.693889|6.808657|12.493699|5.842791|6.811152|3.745385|17.673751|8.806989|6.853915|4.572204|5.588124|6.404164|8.209328|14.424868|5.490973|4.990916|2.942358|4.877151|2.538273|3.869371|1.939970|0.059811|0.072112|0.060136|0.053617|0.053272|0.057623|0.058459|0.046166|0.043622|0.042549|0.049173|0.037838|0.038489|0.039026|0.067430|0.082286|0.092153|0.303137|0.500000|
|2.117513|2.243891|0.064572|1.955002|1.954219|1.711739|1.573457|1.565327|1.416042|3.472082|3.106264|3.308742|4.207108|4.485017|6.061906|9.695133|5.193662|6.120478|3.520685|8.911081|17.559058|8.868083|7.133745|5.477817|5.815989|7.809578|12.525854|5.157732|4.896383|3.008938|5.079606|2.594903|3.973575|1.991818|0.055782|0.063821|0.053936|0.052297|0.050133|0.055254|0.058596|0.046320|0.042471|0.040664|0.046819|0.037163|0.038431|0.039107|0.067208|0.080651|0.087310|0.174418|0.208839|0.500000|
|2.321213|2.554055|0.074719|2.218510|2.269801|1.957173|1.790479|1.788498|1.590346|4.014315|3.635270|3.630787|4.436390|4.160364|5.059309|9.448713|6.009592|8.135535|4.456049|8.895826|17.521591|8.821802|6.842473|6.832179|4.270012|6.061562|8.188379|3.593028|4.439959|2.825404|4.983333|2.385042|3.749871|1.864856|0.060316|0.069154|0.058837|0.058550|0.056216|0.064869|0.069113|0.052454|0.048689|0.045891|0.053991|0.041380|0.043279|0.043701|0.075778|0.085566|0.112393|0.216175|0.173880|0.303224|0.500000|
|1.850867|1.948983|0.057299|1.725744|1.741101|1.543301|1.448575|1.472403|1.308188|2.880036|2.479904|2.531514|3.019851|3.114601|3.945716|6.336422|3.692041|4.812088|2.857590|6.901456|8.907366|17.477279|8.931998|8.912536|4.037531|5.840063|9.315246|4.552757|3.589205|2.262062|3.833030|2.026472|3.178049|1.632194|0.048244|0.055370|0.048395|0.045604|0.045146|0.050203|0.051151|0.041290|0.040281|0.038551|0.044142|0.034598|0.035750|0.035742|0.055136|0.062685|0.074578|0.165797|0.209267|0.213011|0.174034|0.500000|
|1.774880|1.931458|0.056073|1.754864|1.826555|1.635505|1.531009|1.538603|1.389930|2.930965|2.463031|2.440642|2.774733|2.726490|3.157838|4.990551|3.295006|4.552912|2.842948|4.487131|6.839697|8.772026|17.527106|6.838273|3.026437|4.612290|6.084933|3.037563|3.191333|2.114019|3.716866|1.883978|3.028742|1.553595|0.046805|0.051727|0.046018|0.046757|0.045225|0.052203|0.054957|0.044064|0.042649|0.039733|0.045701|0.036291|0.038385|0.038169|0.056533|0.060768|0.076481|0.116979|0.111568|0.174991|0.202454|0.173669|0.500000|
|1.607214|1.718396|0.050064|1.565964|1.615106|1.458283|1.379452|1.398350|1.259715|2.547748|2.120218|2.119205|2.407903|2.423849|2.841233|4.371666|2.815977|3.834668|2.412263|4.031821|5.490461|8.762170|17.542080|6.930488|2.855235|4.400963|5.983258|3.142960|2.892862|1.905430|3.300497|1.732188|2.781922|1.444699|0.042358|0.047003|0.042160|0.041677|0.040893|0.046377|0.047803|0.039209|0.038779|0.036467|0.041468|0.033168|0.034806|0.034480|0.049249|0.053390|0.065042|0.105394|0.109052|0.143959|0.139847|0.213472|0.301597|0.500000|
|1.695381|1.802822|0.051884|1.627721|1.660109|1.491729|1.395288|1.396629|1.274127|2.722703|2.301665|2.362372|2.753451|2.853087|3.421881|5.121526|3.188113|4.144089|2.576568|4.585236|6.928684|8.752311|17.541768|5.488836|3.511595|5.331930|7.495965|3.873759|3.391037|2.210153|3.791052|2.000433|3.167726|1.636094|0.045002|0.049926|0.043983|0.043688|0.042195|0.047101|0.049494|0.040429|0.038448|0.036387|0.041340|0.033489|0.034998|0.035126|0.053125|0.059554|0.067615|0.110819|0.122097|0.215727|0.169069|0.213356|0.301554|0.301497|0.500000|
|1.773803|1.912043|0.057173|1.727589|1.792022|1.597801|1.521041|1.572952|1.370085|2.778339|2.321160|2.251512|2.536768|2.459933|2.873777|4.700812|3.092058|4.452233|2.750229|4.633398|5.450019|8.780588|7.008564|17.542225|2.762269|4.204240|5.666709|2.860918|2.873733|1.879405|3.278650|1.685130|2.716410|1.400471|0.045862|0.051994|0.046950|0.045116|0.045392|0.052607|0.052509|0.042258|0.043632|0.040989|0.047338|0.036146|0.037836|0.037058|0.052516|0.055766|0.075840|0.136644|0.124803|0.123159|0.140297|0.211937|0.172196|0.211514|0.142211|0.500000|
|2.029590|2.245001|0.067590|2.010785|2.113885|1.853077|1.744125|1.796100|1.551246|3.331337|2.827852|2.675192|3.008582|2.800226|3.231380|5.581169|3.822979|5.830435|3.505467|5.490031|6.803916|8.771495|6.782722|17.528456|2.933662|4.406432|5.783615|2.787935|3.183721|2.087498|3.700933|1.829585|2.952850|1.502144|0.052145|0.059322|0.053063|0.052178|0.052057|0.062283|0.062973|0.048810|0.049759|0.046188|0.054493|0.040539|0.042783|0.041959|0.062116|0.064848|0.097695|0.171724|0.131208|0.140513|0.204074|0.173529|0.200350|0.167959|0.138936|0.301471|0.500000|
|2.078000|2.241671|0.068167|1.974410|2.025701|1.768374|1.669215|1.732076|1.482495|3.250689|2.793112|2.692388|3.096522|2.941870|3.508498|6.156464|3.989051|5.872468|3.432153|6.708935|6.680817|8.706376|5.482833|17.561986|3.236155|4.788064|6.571551|3.138905|3.326600|2.132833|3.713495|1.876417|2.998384|1.527469|0.052914|0.061801|0.054793|0.050980|0.051768|0.059981|0.059188|0.046427|0.047502|0.045074|0.052837|0.039129|0.040586|0.039992|0.060428|0.065213|0.093356|0.227840|0.175601|0.137601|0.166107|0.213535|0.139019|0.141784|0.122327|0.302616|0.301774|0.500000|
|1.765125|1.763793|0.049638|1.558508|1.508940|1.355436|1.258320|1.246423|1.155013|2.625205|2.241924|2.514173|3.068631|3.782568|4.753869|5.417899|3.164831|3.639410|2.315277|3.958258|3.974611|3.565690|3.320622|2.829634|7.202367|12.920604|16.429048|17.644348|4.984928|3.026994|4.701445|2.921813|4.306468|2.258630|0.047617|0.053651|0.045715|0.042471|0.040900|0.042129|0.044058|0.037119|0.033614|0.033037|0.036771|0.030784|0.031182|0.032095|0.052541|0.066094|0.057965|0.090377|0.123108|0.134185|0.093803|0.110175|0.081775|0.083165|0.105553|0.072574|0.071633|0.077504|0.500000|
|1.735360|1.747539|0.049989|1.543788|1.507220|1.350698|1.262574|1.264913|1.154537|2.568211|2.194694|2.390995|2.903020|3.386379|4.383297|5.546928|3.164083|3.746485|2.337223|4.532667|4.503115|4.372626|3.864334|3.395383|5.954927|9.260526|16.937424|17.665201|4.230753|2.583621|4.128383|2.434787|3.684117|1.927404|0.046184|0.052694|0.045350|0.041590|0.040709|0.042592|0.043819|0.036666|0.034229|0.033540|0.037503|0.030806|0.031270|0.031862|0.050607|0.061691|0.059224|0.103286|0.153872|0.144464|0.100662|0.148819|0.090553|0.098631|0.119968|0.087886|0.082171|0.093878|0.298562|0.500000|
|1.826846|1.798244|0.051044|1.576240|1.512425|1.353720|1.261263|1.258842|1.153660|2.625079|2.244464|2.509962|3.061245|3.753381|4.752955|5.472268|3.178944|3.662794|2.324055|4.033494|3.671943|3.357629|2.957567|2.790940|7.211899|12.950442|16.424806|17.643799|4.922974|2.927726|4.522686|2.822824|4.168951|2.186967|0.048853|0.056156|0.047729|0.042646|0.041735|0.042517|0.043683|0.036847|0.033822|0.033539|0.037303|0.030904|0.031057|0.031910|0.052110|0.065810|0.058197|0.094136|0.134667|0.114264|0.086131|0.106652|0.072887|0.075668|0.088947|0.071742|0.069660|0.079548|0.300153|0.298485|0.500000|
|2.653868|2.519003|0.068176|2.128122|1.954338|1.716385|1.549420|1.501976|1.405520|3.849537|3.405778|4.435838|5.666560|9.500135|7.469626|6.662098|4.510916|4.684356|3.145763|3.713356|3.265263|2.649738|2.382294|2.330705|7.514539|17.160896|8.810683|4.182298|25.979778|9.405645|10.855652|7.786270|8.942390|4.049768|0.073248|0.084430|0.066045|0.059022|0.055123|0.053268|0.057039|0.047487|0.039591|0.039791|0.044473|0.037436|0.037176|0.039449|0.079528|0.124758|0.074206|0.090328|0.102581|0.099220|0.086072|0.074131|0.063891|0.059068|0.069630|0.057962|0.062817|0.066498|0.117002|0.095072|0.116869|0.500000|
|2.295963|2.184747|0.057599|1.925577|1.774022|1.599178|1.443617|1.376512|1.333739|3.343257|2.759980|3.428386|3.760477|4.764022|3.973386|4.274431|3.084876|3.503089|2.484583|2.597521|2.466251|2.089109|1.977069|1.863733|4.032621|8.589262|5.714251|2.985799|9.519738|8.957191|11.295394|17.459511|16.544584|7.326910|0.066013|0.069879|0.057454|0.054959|0.049898|0.047442|0.051911|0.045128|0.036381|0.036564|0.040103|0.035535|0.035287|0.037923|0.071967|0.103899|0.060724|0.065342|0.070649|0.075045|0.067313|0.057721|0.054066|0.049745|0.058300|0.047338|0.051104|0.052074|0.088799|0.071372|0.082416|0.207252|0.500000|
|2.512211|2.302618|0.060761|2.001445|1.807203|1.620923|1.466271|1.406091|1.348858|3.427649|2.825898|3.541644|3.835628|4.842273|3.954805|4.262639|3.105580|3.526275|2.516580|2.575204|2.348483|2.005734|1.857501|1.821015|3.962453|8.492566|5.567236|2.898130|10.154918|8.872751|10.727787|17.483080|16.564294|7.246360|0.072216|0.078189|0.063224|0.056817|0.052482|0.048547|0.052092|0.045453|0.036912|0.037597|0.041132|0.036183|0.035490|0.038183|0.073285|0.108991|0.061357|0.065776|0.071121|0.069692|0.063508|0.055946|0.050465|0.047103|0.053940|0.046277|0.049653|0.051782|0.082794|0.069301|0.083107|0.227836|0.301533|0.500000|
|2.118928|1.941585|0.050750|1.754835|1.590069|1.463167|1.333809|1.269354|1.248833|2.832845|2.216403|2.617304|2.663623|3.037447|2.634499|3.057406|2.262180|2.708020|1.981132|1.940132|1.823293|1.607385|1.523544|1.482085|2.652632|5.405096|4.020719|2.173973|5.301788|4.713316|7.326570|7.250816|16.447612|17.504274|0.062406|0.063469|0.054388|0.050667|0.046532|0.042353|0.045494|0.041524|0.033391|0.034185|0.036647|0.033692|0.032865|0.035625|0.061520|0.081211|0.049789|0.050575|0.053507|0.053625|0.049924|0.044713|0.041728|0.039209|0.044151|0.038257|0.040696|0.041835|0.062788|0.053784|0.062122|0.111631|0.177017|0.214970|0.500000|
|2.134456|1.974254|0.050868|1.814392|1.644409|1.526970|1.384504|1.301567|1.304814|2.906752|2.221519|2.591900|2.546759|2.787575|2.397215|2.853980|2.158648|2.628241|1.959212|1.817436|1.733150|1.528888|1.463747|1.418733|2.346732|4.614534|3.608498|1.930981|4.675639|4.354151|7.480465|5.901592|16.928215|17.633324|0.064105|0.062590|0.054456|0.053273|0.047830|0.043273|0.047255|0.043860|0.034219|0.034982|0.037326|0.035108|0.034269|0.037553|0.064404|0.081925|0.049590|0.047763|0.049370|0.050741|0.048216|0.042044|0.040549|0.037659|0.042286|0.036644|0.039368|0.039814|0.055824|0.048456|0.054162|0.093529|0.148102|0.147310|0.299707|0.500000|
|1.993106|1.878123|0.049076|1.710735|1.574245|1.453172|1.321730|1.251920|1.241323|2.799544|2.195889|2.585559|2.651850|3.031687|2.649075|3.073003|2.264192|2.709283|1.974757|1.955632|1.882642|1.653637|1.591457|1.508865|2.678588|5.433545|4.081602|2.211290|5.227529|4.756514|7.562196|7.259678|16.458821|17.507453|0.058545|0.059034|0.050781|0.049571|0.044888|0.041786|0.045587|0.041454|0.033111|0.033515|0.036043|0.033282|0.032820|0.035547|0.061086|0.079545|0.049672|0.050537|0.053437|0.056118|0.051896|0.045702|0.043821|0.040785|0.046557|0.038943|0.041607|0.042098|0.065296|0.054769|0.061821|0.109175|0.218191|0.174422|0.299399|0.299703|0.500000|
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