Version2.0
2020-01-13T13:14:21Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
04-Nov-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(cc1C)C(=O)[C@H](C)n2c(=O)n3c4cc(ccc4c(=O)n(c3n2)C)C(=O)NC5CCCC5 C35481595
RHF
6-31G(d)
(6D,7F)
Cc1ccc(cc1C)C(=O)[C@H](C)n2c(=O)n3c4cc(ccc4c(=O)n(c3n2)C)C(=O)NC5CCCC5
C01[X(C27H35N5O4)]
207
C1
610
O=C(c1ccc2c(c1)n1c(=O)n(nc1n(c2=O)C)[C@H](C(=O)c1ccc(c(c1)C)C)C)NC1CCCC1
O=C(c1ccc2c(c1)n1c(=O)n(nc1n(c2=O)C)[C@H](C(=O)c1ccc(c(c1)C)C)C)NC1CCCC1
CC1CCC(CC1C)C(=O)[C@H](C)N2N=C3N(C)C(=O)c4ccc(cc4N3C2=O)C(=O)NC5CCCC5
InChIKey=SHNFPPLBMOOQFJ-DFQJWARBSA-N
InChI=1S/C27H35N5O4/c1-15-9-10-18(13-16(15)2)23(33)17(3)32-27(36)31-22-14-19(24(34)28-20-7-5-6-8-20)11-12-21(22)25(35)30(4)26(31)29-32/h11-12,14-18,20H,5-10,13H2,1-4H3,(H,28,34)/t15?,16?,17-,18?/m0/s1
InChI=1/C27H35N5O4/c1-15-9-10-18(13-16(15)2)23(33)17(3)32-27(36)31-22-14-19(24(34)28-20-7-5-6-8-20)11-12-21(22)25(35)30(4)26(31)29-32/h11-12,14-18,20H,5-10,13H2,1-4H3,(H,28,34)/t15?,16?,17-,18?/m0/s1/f/h28H
Cc1ccc(cc1C)C(=O)[C@H](C)n2c(=O)n3c4cc(ccc4c(=O)n(c3n2)C)C(=O)NC5CCCC5
C01[X(C27H35N5O4)]
207
C01
610
O=C(c1ccc2c(c1)n1c(=O)n(nc1n(c2=O)C)[C@H](C(=O)c1ccc(c(c1)C)C)C)NC1CCCC1
O=C([C@@H](n1nc2n(c1=O)c1cc(ccc1c(=O)n2C)C(=O)NC1CCCC1)C)[C@H]1CC[C@@H]([C@@H](C1)C)C
C[C@H]1CC[C@@H](C[C@H]1C)C(=O)[C@H](C)N2N=C3N(C)C(=O)c4ccc(cc4N3C2=O)C(=O)NC5CCCC5
InChIKey=SHNFPPLBMOOQFJ-MHORFTMASA-N
InChI=1S/C27H35N5O4/c1-15-9-10-18(13-16(15)2)23(33)17(3)32-27(36)31-22-14-19(24(34)28-20-7-5-6-8-20)11-12-21(22)25(35)30(4)26(31)29-32/h11-12,14-18,20H,5-10,13H2,1-4H3,(H,28,34)/t15-,16+,17-,18-/m0/s1
InChI=1/C27H35N5O4/c1-15-9-10-18(13-16(15)2)23(33)17(3)32-27(36)31-22-14-19(24(34)28-20-7-5-6-8-20)11-12-21(22)25(35)30(4)26(31)29-32/h11-12,14-18,20H,5-10,13H2,1-4H3,(H,28,34)/t15-,16+,17-,18-/m0/s1/f/h28H
3829.2462552631
-1614.6081283
1-A
28076.5662
132
478
610
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10.58161
0.8227 0.9280 2.7350
3.0030
|XX|YY|ZZ|XY|XZ|YZ|
-167.9172 -223.2460 -216.1779 -2.0464 -3.6376 4.6235
|XX|YY|ZZ|XY|XZ|YZ|
34.5298 -20.7990 -13.7309 -2.0464 -3.6376 4.6235
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
176.9794 -28.0433 4.6333 -51.3555 -40.4128 28.5243 -3.7126 1.5086 21.4859 -9.0484
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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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|
7.5477 15.9846 21.8750 23.2025 28.3459 34.7265 41.4133 52.7361 59.1917 67.5300 74.8612 87.7010 102.7420 109.4409 122.6984 141.3903 146.3835 161.0494 173.1213 180.5803 186.4921 202.7922 228.5583 232.0672 243.0659 249.1807 257.6279 268.9539 272.9492 298.5053 305.7870 311.7346 322.2018 335.2693 338.6810 353.7611 377.8700 387.1985 402.2374 418.4478 450.1030 459.0599 471.9457 478.9058 484.7200 508.2213 515.8063 519.0374 526.0553 550.0546 574.2841 603.6129 628.6776 643.4254 672.7670 690.9682 716.1315 744.3348 761.3425 769.6418 772.7131 782.3975 796.6809 822.8113 834.2989 844.6021 849.3659 864.1965 877.2346 888.5484 889.2839 893.1414 916.9560 930.0826 938.1731 952.4126 958.8637 968.4523 979.4977 1003.9197 1015.7200 1031.0992 1036.4480 1060.7710 1062.3852 1065.0921 1073.6408 1082.1559 1097.0035 1098.3387 1108.8408 1113.1139 1119.7637 1128.9059 1141.3015 1157.4782 1165.6660 1183.1841 1188.0535 1198.6248 1205.5841 1206.9394 1218.5654 1226.7686 1235.1717 1248.7627 1267.7048 1269.3050 1286.4895 1303.1691 1312.5023 1322.0508 1327.2891 1338.1730 1351.9381 1362.2967 1364.5400 1382.0859 1387.5506 1397.2947 1407.4506 1422.2205 1425.3272 1433.1339 1453.9198 1458.5799 1466.9424 1470.2741 1471.9036 1475.8319 1481.4935 1485.1613 1486.1877 1494.5567 1503.5894 1510.0422 1521.0652 1527.1581 1544.8193 1551.1131 1555.4327 1565.7624 1568.0543 1572.9832 1575.7433 1585.6794 1601.6079 1630.8786 1634.7179 1636.4600 1637.0603 1643.2155 1643.3342 1645.0131 1646.1287 1647.1831 1648.9280 1650.9294 1651.5303 1654.8518 1656.9907 1660.8296 1671.5457 1688.7236 1708.9479 1771.5378 1823.4281 1883.5667 1947.7684 1964.3842 1982.9831 2013.9491 3166.5240 3184.8426 3186.8494 3189.8665 3194.7906 3198.8358 3205.3191 3206.2870 3211.0544 3217.1672 3218.6573 3225.7578 3232.7121 3234.8014 3249.8191 3249.9591 3252.7489 3256.6520 3260.5696 3261.8800 3262.3720 3267.8857 3269.1157 3275.7399 3276.6640 3279.0474 3292.5954 3299.8278 3320.4133 3320.4918 3389.4453 3394.8500 3421.2528 3456.6113 3875.9836
4.4558 4.0688 4.5066 3.5192 4.8418 2.8816 2.7199 2.8558 4.9980 4.0375 4.8403 3.3568 2.9359 2.0948 2.6829 4.5146 3.3691 4.1793 4.2404 4.2588 2.3632 4.5927 1.2880 2.3064 1.3871 1.8545 3.2054 3.0754 2.7519 5.2574 1.8867 2.7171 3.6153 5.4782 5.5679 2.6257 4.5337 5.6052 3.8752 2.8291 3.3697 5.8227 4.7397 6.6599 3.5354 2.3765 2.4597 2.3532 2.4144 3.6257 2.5887 4.5364 5.4417 2.7346 2.8650 4.5776 5.4457 4.9815 5.0460 6.2871 6.5271 4.3822 3.7703 2.0671 2.3338 4.2081 3.4790 9.1917 5.3668 2.6095 2.0377 1.9218 2.0847 3.5563 3.5300 2.7451 2.1240 1.6070 2.6171 2.0402 3.3207 2.0449 1.6958 1.4136 1.5125 1.4278 2.8695 1.5794 1.8551 1.5526 2.4984 1.7490 1.3508 2.0665 2.0929 2.0985 1.9064 2.7939 2.0319 2.3931 1.8354 2.4877 2.8096 2.0258 1.8201 2.2146 3.6822 1.2805 2.3491 2.4719 2.5788 1.4820 1.7311 1.6837 1.4060 3.1295 1.3264 2.8952 1.1902 2.0391 1.2452 1.3842 1.5586 1.3986 1.4031 1.5572 1.2871 1.6002 1.2685 2.3324 2.3213 1.8014 1.7023 1.4139 1.4926 1.4249 2.6941 1.3512 1.5281 1.5677 1.7022 1.3143 1.3954 1.2916 1.8247 1.6527 2.6694 1.0816 1.0642 1.0617 1.0783 1.0435 1.0530 1.0962 1.1034 1.1840 1.0567 1.4269 1.2375 1.0856 1.3979 1.0571 1.1253 3.7014 2.0131 8.0125 6.1161 11.5911 10.5793 11.8084 12.5341 11.6557 1.0840 1.0729 1.0813 1.0626 1.0729 1.0400 1.0684 1.0557 1.0720 1.0600 1.0646 1.0985 1.0378 1.0666 1.1032 1.0993 1.0357 1.1027 1.1018 1.1007 1.0934 1.0970 1.0892 1.1028 1.0924 1.1013 1.0950 1.1034 1.1076 1.1039 1.0910 1.1025 1.0948 1.0936 1.0781
0.0001 0.0006 0.0013 0.0011 0.0023 0.0020 0.0027 0.0047 0.0103 0.0108 0.0160 0.0152 0.0183 0.0148 0.0238 0.0532 0.0425 0.0639 0.0749 0.0818 0.0484 0.1113 0.0396 0.0732 0.0483 0.0678 0.1253 0.1311 0.1208 0.2760 0.1039 0.1556 0.2211 0.3628 0.3763 0.1936 0.3814 0.4951 0.3694 0.2919 0.4022 0.7230 0.6220 0.9000 0.4894 0.3617 0.3856 0.3735 0.3937 0.6463 0.5030 0.9738 1.2672 0.6670 0.7640 1.2877 1.6455 1.6261 1.7233 2.1942 2.2962 1.5805 1.4099 0.8245 0.9571 1.7687 1.4788 4.0446 2.4333 1.2138 0.9495 0.9032 1.0327 1.8125 1.8306 1.4671 1.1506 0.8880 1.4794 1.2115 2.0185 1.2809 1.0733 0.9372 1.0058 0.9543 1.9488 1.0897 1.3153 1.1035 1.8099 1.2768 0.9979 1.5517 1.6062 1.6565 1.5262 2.3045 1.6898 2.0257 1.5717 2.1351 2.4580 1.7963 1.6361 2.0347 3.4865 1.2155 2.2907 2.4733 2.6174 1.5262 1.7968 1.7764 1.5141 3.4219 1.4551 3.2583 1.3501 2.3456 1.4533 1.6496 1.8656 1.6925 1.7476 1.9519 1.6319 2.0381 1.6192 2.9932 3.0017 2.3410 2.2153 1.8608 1.9881 1.9143 3.6725 1.8567 2.1486 2.2223 2.4264 1.8985 2.0215 1.8829 2.6694 2.4484 4.0344 1.6949 1.6755 1.6752 1.7026 1.6601 1.6754 1.7478 1.7616 1.8928 1.6929 2.2913 1.9887 1.7516 2.2613 1.7179 1.8525 6.2192 3.4640 14.8156 11.9813 24.2291 23.6472 26.8469 29.0390 27.8539 6.4037 6.4118 6.4700 6.3704 6.4518 6.2698 6.4671 6.3942 6.5121 6.4638 6.4984 6.7345 6.3901 6.5757 6.8649 6.8414 6.4563 6.8905 6.9013 6.9002 6.8561 6.9021 6.8583 6.9719 6.9104 6.9764 6.9940 7.0788 7.1946 7.1708 7.3847 7.4862 7.5503 7.6985 9.5429
0.2243 1.4447 0.0840 0.4128 0.8070 0.3800 0.3086 0.6739 0.8716 1.0882 5.1534 1.9812 1.6764 0.5844 4.1832 0.5109 0.0913 4.9627 0.3035 2.9362 0.7785 4.0931 0.3551 1.3681 2.3579 0.3685 1.4236 9.0030 4.8458 4.5677 1.5027 0.2906 2.9422 4.9551 5.1637 4.5320 10.5928 7.3886 1.6605 0.7789 22.8528 28.9054 21.9835 3.5538 9.5269 42.1282 10.2835 0.6246 31.5680 12.8757 1.6371 24.8721 9.8318 1.8684 0.6507 9.5328 20.6503 7.5654 11.6936 4.5716 5.2191 6.3621 25.9545 14.2192 15.4561 22.6694 12.3027 85.1513 4.3919 6.3149 4.2119 3.8639 2.0192 0.9335 3.0692 0.1304 9.6366 7.1095 8.0743 9.1124 1.3191 4.9330 0.1290 1.2071 14.8576 17.1476 73.4700 8.5957 10.7017 0.1830 4.1905 6.4024 0.9775 0.4990 21.7466 64.4123 22.0435 9.0188 8.0050 2.2029 6.1537 2.6387 13.9469 21.8985 6.3867 3.3360 27.1168 1.9641 24.4972 0.5878 52.2312 1.8869 31.1658 1.3396 39.0352 25.9682 2.3995 33.5653 7.9316 199.4400 4.1706 11.3021 7.1259 33.3068 111.0774 2.9713 3.1884 21.4152 3.0424 5.2240 23.6634 1.4863 7.4185 2.1052 4.0982 1.6416 184.4064 2.1878 13.3292 1.2472 79.7953 0.4496 14.8571 10.6354 60.4830 36.6422 162.6668 0.1147 8.1378 0.5298 3.8104 6.5967 7.3700 3.4468 1.7190 78.2874 5.4289 127.5472 94.7735 6.1819 154.9789 1.9787 3.7929 73.1084 760.3576 8.4313 122.7635 1074.4937 380.2765 241.9509 407.3871 134.7150 15.1041 21.8236 22.7862 24.3197 48.9627 53.0279 29.4203 26.0596 34.3447 22.0519 27.5847 44.7816 24.2546 68.2517 7.9052 24.7288 29.5348 45.9046 9.6510 72.5582 10.1269 69.4832 43.3191 55.9031 24.0217 51.1465 56.6797 37.4781 15.8397 17.3181 7.9068 0.7734 1.9277 12.7432 25.2498
0.6150 0.8828 1.3067 0.5722 0.3566 0.2845 0.4303 0.2506 1.3210 0.2233 0.1383 1.0242 0.5684 0.3330 0.0600 0.8297 0.1841 0.4755 0.6478 0.4543 0.4996 2.1308 0.2154 0.8246 0.1914 0.6615 0.5819 0.8007 0.7900 0.9862 0.2008 1.0663 0.1488 1.7408 2.3422 0.4828 0.7177 2.0806 2.5494 1.3797 0.7544 0.9297 0.5259 3.3563 0.4664 2.3070 0.6781 1.3415 2.2802 0.6620 1.5708 1.3454 2.4444 1.3773 2.5335 5.4251 3.6510 0.4399 1.6285 20.7397 6.7747 12.3565 3.1845 1.4899 0.6773 0.7481 1.5826 0.2047 2.7479 1.3070 2.2481 4.3669 4.7329 6.7600 15.2449 3.3559 6.5905 1.9791 2.3100 4.8290 13.3763 2.1826 10.8694 3.0537 1.0063 1.6652 1.0613 12.9288 6.8999 12.4573 4.5738 2.9043 0.8283 8.9114 4.0348 1.4627 7.3112 4.2715 0.9468 2.8582 0.8527 7.4832 4.8582 2.8715 6.7133 5.8308 10.7009 2.5675 5.6242 12.9389 2.8424 2.6194 10.2473 5.0581 17.1538 9.1817 3.3027 9.7154 9.0420 8.0199 13.4622 14.3479 5.1407 3.2542 5.8032 6.8608 3.7918 10.9072 8.9602 9.9025 32.4121 21.3158 8.1386 5.3285 3.6098 2.4520 4.4923 3.8535 6.6992 3.5031 2.8468 1.9095 2.1362 2.2200 1.1949 12.8604 24.7335 23.6322 14.5734 14.3045 15.9808 25.1353 12.9939 10.8786 4.0241 13.3549 24.3999 13.9770 5.8698 1.1279 28.1362 5.9927 6.6027 3.5778 1.7758 18.2785 130.9239 33.6436 14.6076 94.3574 3.8376 5.7566 57.0318 15.8844 47.7454 30.0609 90.1544 55.2954 72.0555 20.2461 18.7418 231.9083 41.3670 92.5422 152.2556 160.1169 32.7806 25.9034 106.7078 90.4207 60.0675 20.2883 129.0850 68.2687 42.2224 114.0108 46.6446 73.2873 57.7584 81.4516 54.9300 43.4356 78.3841 45.4456 95.8038 25.4030 30.8766
0.7469 0.7500 0.7209 0.7136 0.7489 0.7361 0.7460 0.7160 0.7438 0.6468 0.7023 0.7467 0.7391 0.7189 0.5125 0.7391 0.2867 0.7437 0.4244 0.2392 0.3822 0.1403 0.1609 0.7496 0.1799 0.0564 0.1049 0.5497 0.7388 0.6559 0.7344 0.1464 0.7257 0.6161 0.6481 0.7499 0.6055 0.5394 0.3348 0.1311 0.5719 0.5983 0.7247 0.1470 0.3380 0.2087 0.3658 0.7331 0.6840 0.3472 0.1030 0.6351 0.4276 0.4457 0.6811 0.4574 0.7500 0.6195 0.3723 0.1279 0.3011 0.0074 0.1826 0.6955 0.7156 0.6992 0.7499 0.6744 0.7340 0.3652 0.7348 0.3995 0.6911 0.0357 0.1390 0.2422 0.0374 0.2974 0.1047 0.2245 0.3138 0.5651 0.5451 0.2627 0.4294 0.5825 0.5928 0.3063 0.7463 0.7492 0.0337 0.6134 0.7185 0.6498 0.7304 0.6225 0.5128 0.4649 0.3181 0.6737 0.3138 0.4006 0.7492 0.3071 0.6828 0.7500 0.3583 0.7499 0.3028 0.4521 0.7398 0.6861 0.2025 0.7212 0.5401 0.1443 0.4141 0.4206 0.7385 0.2110 0.7091 0.7479 0.4122 0.6866 0.5661 0.7499 0.7500 0.3123 0.6892 0.3664 0.1502 0.1197 0.5385 0.6412 0.7264 0.5368 0.1837 0.7453 0.5270 0.4581 0.5014 0.6523 0.4516 0.7426 0.4770 0.6808 0.4144 0.7493 0.7337 0.7499 0.7394 0.7434 0.7145 0.6679 0.7498 0.5281 0.7494 0.2454 0.1398 0.7094 0.4583 0.7265 0.7433 0.4795 0.4670 0.2868 0.5731 0.5076 0.1823 0.1181 0.4232 0.7498 0.6621 0.2954 0.6692 0.7336 0.2627 0.0258 0.1243 0.7482 0.7481 0.0126 0.6748 0.2628 0.0286 0.1104 0.6531 0.7488 0.0303 0.7122 0.7166 0.6437 0.3185 0.5346 0.3244 0.5269 0.7432 0.6250 0.1721 0.7486 0.7475 0.6686 0.3896 0.6351 0.2012 0.1924 0.1316
0.8551 0.8571 0.8378 0.8329 0.8564 0.8480 0.8545 0.8345 0.8531 0.7855 0.8251 0.8550 0.8500 0.8365 0.6777 0.8500 0.4456 0.8530 0.5959 0.3861 0.5530 0.2461 0.2772 0.8569 0.3050 0.1067 0.1898 0.7095 0.8498 0.7922 0.8468 0.2554 0.8411 0.7624 0.7865 0.8571 0.7543 0.7008 0.5017 0.2318 0.7277 0.7487 0.8404 0.2563 0.5053 0.3453 0.5357 0.8460 0.8123 0.5154 0.1868 0.7768 0.5991 0.6166 0.8103 0.6277 0.8571 0.7650 0.5426 0.2268 0.4628 0.0146 0.3089 0.8204 0.8342 0.8230 0.8571 0.8055 0.8466 0.5351 0.8472 0.5710 0.8173 0.0689 0.2441 0.3899 0.0721 0.4585 0.1895 0.3667 0.4777 0.7221 0.7056 0.4161 0.6009 0.7362 0.7443 0.4690 0.8547 0.8566 0.0651 0.7604 0.8362 0.7877 0.8442 0.7674 0.6779 0.6347 0.4826 0.8050 0.4777 0.5720 0.8566 0.4699 0.8115 0.8571 0.5276 0.8571 0.4649 0.6226 0.8504 0.8139 0.3369 0.8380 0.7014 0.2523 0.5856 0.5921 0.8496 0.3485 0.8298 0.8558 0.5837 0.8142 0.7229 0.8571 0.8571 0.4759 0.8160 0.5363 0.2612 0.2139 0.7000 0.7814 0.8415 0.6986 0.3104 0.8541 0.6902 0.6284 0.6679 0.7896 0.6222 0.8523 0.6459 0.8101 0.5860 0.8567 0.8464 0.8570 0.8502 0.8528 0.8335 0.8009 0.8570 0.6912 0.8568 0.3941 0.2453 0.8300 0.6285 0.8416 0.8527 0.6482 0.6367 0.4458 0.7286 0.6734 0.3084 0.2113 0.5947 0.8570 0.7967 0.4561 0.8018 0.8463 0.4161 0.0503 0.2212 0.8560 0.8559 0.0249 0.8058 0.4162 0.0557 0.1989 0.7901 0.8563 0.0589 0.8319 0.8349 0.7833 0.4831 0.6968 0.4899 0.6902 0.8527 0.7692 0.2937 0.8562 0.8555 0.8014 0.5608 0.7769 0.3351 0.3227 0.2325
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 6 6 6 6 6 6 6 8 6 1 6 7 6 8 7 6 6 6 6 6 6 6 8 7 6 7 6 6 8 7 6 6 6 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 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783
13206.2594 37524.2011 48002.6134
1.00000 0.00164 0.00160 -0.00164 1.00000 0.00083 -0.00160 -0.00083 1.00000
1
0.00656 0.00231 0.00180
0.13666 0.04810 0.03760
10.86 23.00 31.47 33.38 40.78 49.96 59.58 75.88 85.16 97.16 107.71 126.18 147.82 157.46 176.54 203.43 210.61 231.71 249.08 259.81 268.32 291.77 328.84 333.89 349.72 358.52 370.67 386.96 392.71 429.48 439.96 448.52 463.58 482.38 487.29 508.98 543.67 557.09 578.73 602.05 647.60 660.48 679.02 689.04 697.40 731.22 742.13 746.78 756.88 791.41 826.27 868.46 904.53 925.75 967.96 994.15 1030.35 1070.93 1095.40 1107.34 1111.76 1125.70 1146.25 1183.84 1200.37 1215.19 1222.05 1243.39 1262.14 1278.42 1279.48 1285.03 1319.30 1338.18 1349.82 1370.31 1379.59 1393.39 1409.28 1444.42 1461.39 1483.52 1491.22 1526.21 1528.54 1532.43 1544.73 1556.98 1578.34 1580.26 1595.37 1601.52 1611.09 1624.24 1642.08 1665.35 1677.13 1702.34 1709.34 1724.55 1734.57 1736.52 1753.24 1765.05 1777.14 1796.69 1823.94 1826.25 1850.97 1874.97 1888.40 1902.14 1909.67 1925.33 1945.14 1960.04 1963.27 1988.51 1996.38 2010.40 2025.01 2046.26 2050.73 2061.96 2091.87 2098.57 2110.60 2115.40 2117.74 2123.39 2131.54 2136.82 2138.29 2150.33 2163.33 2172.61 2188.47 2197.24 2222.65 2231.71 2237.92 2252.78 2256.08 2263.17 2267.14 2281.44 2304.36 2346.47 2351.99 2354.50 2355.36 2364.22 2364.39 2366.81 2368.41 2369.93 2372.44 2375.32 2376.18 2380.96 2384.04 2389.56 2404.98 2429.70 2458.79 2548.85 2623.51 2710.03 2802.40 2826.31 2853.07 2897.62 4555.92 4582.28 4585.17 4589.51 4596.59 4602.41 4611.74 4613.13 4619.99 4628.79 4630.93 4641.15 4651.15 4654.16 4675.76 4675.97 4679.98 4685.60 4691.23 4693.12 4693.83 4701.76 4703.53 4713.06 4714.39 4717.82 4737.31 4747.72 4777.33 4777.45 4876.66 4884.43 4922.42 4973.29 5576.68
0.646746
0.679182
0.680127
0.577252
-1613.961382
-1613.928946
-1613.928002
-1614.030876
3.450411D-04
MUNgauss
RevisionA2.0
retrievium
13-Jan-2020
DUDE Cc1ccc(cc1C)C(=O)[C@H](C)n2c(=O)n3c4cc(ccc4c(=O)n(c3n2)C)C(=O)NC5CCCC5 C35481595
RHF
6-31G(d)
(6D,10F)
C1
493.268905
|X|Y|Z|
142.844139 81.897770 31.061885
71.359879
28
|36.858105|
|12.448060|36.858105|
|7.522720|12.408143|36.858105|
|4.884047|7.484129|12.447061|36.858105|
|4.315448|6.403846|7.531214|12.422461|36.858105|
|4.875079|7.557738|6.480777|7.542963|12.344272|36.858105|
|7.410470|12.325277|7.467634|6.366917|7.424994|12.386643|36.858105|
|6.212306|7.354036|5.915232|4.999275|5.968310|7.476182|12.408178|36.858105|
|3.254799|4.371609|4.905900|7.534211|12.531537|7.679783|4.916385|4.202928|36.858105|
|3.026530|3.996739|4.379104|6.543611|8.015061|6.237416|4.259315|3.527786|15.986938|73.516695|
|2.730868|3.428174|3.774860|5.013498|7.310857|5.454931|3.942155|3.738998|12.425844|14.257482|36.858105|
|2.801305|3.482467|3.690728|4.592136|6.988592|5.815278|4.235793|4.206154|8.934621|10.864267|17.593218|0.500000|
|2.550024|3.097669|3.593336|4.640176|5.822397|4.212255|3.375051|3.347689|7.528285|10.132531|12.444584|0.246512|36.858105|
|2.332929|2.844679|3.029445|3.850766|4.988952|4.273556|3.216776|3.019607|7.770482|12.524160|13.205719|0.260480|7.774863|53.358707|
|2.252938|2.722139|2.772075|3.392724|4.350176|4.167716|3.145297|2.917489|6.116078|10.677838|7.784409|0.203025|5.121913|19.195174|36.858105|
|2.365058|2.854348|2.804879|3.330970|4.378545|4.578596|3.434357|3.193262|5.601804|9.388121|6.559506|0.200356|4.404749|11.280774|15.907146|73.516695|
|1.983605|2.348583|2.402043|2.897817|3.458870|3.307287|2.616970|2.422902|4.643075|8.847749|5.399639|0.135612|4.173131|12.051692|13.671510|14.531944|53.358707|
|1.806507|2.099513|2.106870|2.466294|2.856557|2.840670|2.324159|2.152908|3.579585|6.881520|3.912002|0.103009|3.196714|7.342591|7.516837|11.141096|18.543487|36.858105|
|1.801507|2.076318|2.033694|2.327559|2.709211|2.815049|2.334164|2.165960|3.249080|6.111435|3.469194|0.095805|2.821762|6.007141|6.233294|11.249555|10.598729|13.731517|36.858105|
|1.624155|1.839192|1.792998|2.013710|2.281759|2.381277|2.037314|1.900154|2.647310|4.986078|2.772331|0.076672|2.347904|4.572032|4.294746|7.777001|7.026363|7.982408|13.757209|36.858105|
|1.495172|1.682221|1.659353|1.863374|2.067681|2.114015|1.828173|1.708046|2.398344|4.566010|2.503709|0.067929|2.183364|4.118768|3.654971|6.281364|6.227463|6.883973|7.887238|13.673548|36.858105|
|1.500003|1.696884|1.700532|1.934790|2.133787|2.128112|1.826012|1.703731|2.525633|4.868833|2.657872|0.070417|2.344769|4.483863|3.871375|6.269732|7.105094|7.934731|6.837217|7.946783|13.823008|36.858105|
|1.634498|1.875515|1.900044|2.206411|2.469088|2.417736|2.028091|1.885750|3.030529|5.895420|3.254620|0.084394|2.819794|5.822497|5.120666|7.711361|10.944234|13.692193|7.882331|6.879235|7.941301|13.721464|36.858105|
|1.598820|1.833698|1.896906|2.223661|2.440757|2.311756|1.948296|1.817065|3.024121|5.928822|3.264407|0.082001|2.953646|5.817931|4.578514|6.628999|9.271640|7.566772|5.025088|4.474948|5.082503|7.699492|12.801319|36.858105|
|1.469412|1.665831|1.725375|1.995803|2.146098|2.035763|1.748919|1.637874|2.586535|5.041762|2.747774|0.069660|2.563332|4.646160|3.558455|5.373730|6.494214|5.284720|3.994384|3.822174|4.562308|6.807565|8.091923|15.927258|73.516695|
|1.728329|2.006336|2.114740|2.537137|2.806445|2.568222|2.129373|1.986602|3.616172|7.103660|4.020402|0.096783|3.674773|7.543422|5.410820|7.299394|10.887737|6.723517|4.513574|3.781137|3.940757|5.153277|7.821896|13.809580|15.053548|53.358707|
|1.932792|2.284538|2.408399|2.953343|3.414931|3.088631|2.476032|2.302806|4.677872|9.070170|5.522473|0.128362|4.657305|12.378193|8.597734|10.007659|18.907336|7.825335|5.135439|3.951922|3.807417|4.588574|6.893435|7.934554|9.697846|18.952349|36.858105|
|2.096738|2.510396|2.719154|3.434298|4.047542|3.442073|2.717551|2.544187|5.892077|10.827998|7.724385|0.160581|6.648226|18.711172|8.374016|9.853250|11.766860|5.411919|4.098616|3.240127|3.071595|3.521491|4.736954|5.307166|7.375661|11.047831|15.047864|53.358707|
|1.663191|1.916046|2.059969|2.466896|2.642335|2.358269|1.992059|1.871192|3.326217|6.466131|3.649496|0.086906|3.613535|6.255024|4.128705|5.843501|7.020620|4.438604|3.354575|2.939949|3.084741|3.855382|5.009646|7.713397|12.253299|17.754660|7.881546|9.272485|36.858105|
|1.589317|1.777640|1.704302|1.875917|2.119176|2.267213|1.981893|1.859383|2.377610|4.404995|2.458102|0.069541|2.096621|3.872490|3.544713|6.805373|5.275220|5.080664|7.715778|12.623544|7.497762|5.017229|4.453470|3.304076|5.230422|3.987072|3.093802|3.643896|2.394688|36.858105|
|1.706334|1.910904|1.803406|1.971740|2.243621|2.464113|2.157491|2.011697|2.481052|4.570739|2.524566|0.072405|2.123940|3.887903|3.580467|7.211284|5.039152|4.542749|6.741674|8.064515|5.336555|4.035356|3.824530|2.955641|4.661126|3.699562|2.946021|3.560822|2.250868|15.875510|73.516695|
|1.431586|1.580425|1.521182|1.657115|1.846960|1.957151|1.743692|1.654701|2.044767|3.763864|2.122682|0.060006|1.856945|3.296187|2.899772|5.451220|4.311370|3.996255|5.274693|7.855232|6.545383|4.466657|3.780087|2.934264|4.813553|3.511818|2.650340|3.158503|2.163331|14.080296|15.065521|53.358707|
|1.372042|1.496939|1.429122|1.534641|1.700669|1.819398|1.651231|1.578271|1.844033|3.362242|1.901183|0.054255|1.678682|2.877509|2.479100|4.727106|3.559386|3.118768|3.918908|5.019064|4.382050|3.336599|2.942486|2.400880|3.991620|2.949578|2.236961|2.736077|1.863277|7.770026|12.138333|17.882843|36.858105|
|1.240312|1.342167|1.288438|1.376898|1.505542|1.593986|1.461577|1.401360|1.624130|2.967642|1.670002|0.047298|1.499919|2.510463|2.111026|3.941549|3.054545|2.637067|3.128184|3.911651|3.771453|2.987100|2.589420|2.176309|3.709034|2.659121|1.976014|2.427949|1.710048|5.107446|8.005542|10.460167|12.442208|36.858105|
|1.189702|1.275639|1.219568|1.290077|1.407719|1.496483|1.390226|1.344869|1.498161|2.711661|1.540189|0.043957|1.392840|2.279582|1.894380|3.565546|2.683267|2.248169|2.622802|3.093373|2.932824|2.433438|2.181897|1.877152|3.201584|2.339931|1.752270|2.189282|1.525394|3.904285|6.594665|6.939688|7.834363|12.345022|36.858105|
|1.258808|1.350477|1.285095|1.356366|1.495239|1.601465|1.488850|1.450958|1.584667|2.839371|1.640221|0.047372|1.474745|2.417621|2.023364|3.876242|2.814683|2.333613|2.767066|3.174052|2.874146|2.396370|2.204334|1.888544|3.175257|2.386520|1.817312|2.286395|1.549273|4.103631|7.234202|6.925758|7.925479|7.700306|12.257432|36.858105|
|1.357374|1.473036|1.405133|1.498879|1.672189|1.790627|1.638085|1.590790|1.796198|3.220282|1.876773|0.054323|1.666122|2.811518|2.405125|4.645870|3.368187|2.856178|3.524615|4.150071|3.582856|2.885974|2.647213|2.205310|3.652616|2.767653|2.125220|2.641039|1.763860|5.779477|9.852580|10.275591|12.437704|7.940123|7.745047|12.410977|36.858105|
|17.542080|8.799959|6.806909|4.534560|3.793832|4.071993|5.439247|4.636432|2.975722|5.041722|2.498699|0.069903|2.369624|2.947005|2.083126|3.835254|2.537046|1.706297|1.692137|1.536665|1.427384|1.437711|1.560895|1.537710|2.529275|2.258046|1.834314|2.698868|1.610555|1.499604|2.845453|1.847497|1.300702|1.183397|1.134145|1.192452|1.280801|0.500000|
|17.534105|8.758640|5.468414|4.043490|3.794862|4.536640|6.876961|5.823685|2.974867|4.974291|2.536916|0.073093|2.335140|3.007444|2.176087|4.117946|2.616372|1.772144|1.790292|1.624270|1.488494|1.480037|1.600365|1.550374|2.535650|2.258109|1.850029|2.695957|1.584007|1.607457|3.092451|1.972474|1.398664|1.262626|1.216150|1.289996|1.385613|0.301771|0.500000|
|17.550086|8.731286|6.851229|4.507277|4.095743|4.421958|6.520149|6.671393|3.093040|5.006684|2.677617|0.077129|2.555981|3.086903|2.170451|4.042937|2.595054|1.731190|1.722935|1.553967|1.432703|1.439171|1.568774|1.539745|2.519646|2.271575|1.865874|2.772145|1.613937|1.520891|2.890494|1.874002|1.322125|1.197640|1.152956|1.223262|1.317245|0.302352|0.301435|0.500000|
|6.977902|8.841990|17.525668|8.860161|5.498220|4.867261|5.466786|4.540607|4.081170|6.830460|3.229634|0.086371|3.151627|3.655867|2.467773|4.390160|2.984322|1.946295|1.873408|1.671090|1.562543|1.606054|1.781638|1.792728|2.928359|2.705527|2.221780|3.379258|1.960510|1.588930|2.973931|1.943643|1.344406|1.220970|1.156395|1.211238|1.316840|0.207227|0.141353|0.173631|0.500000|
|4.518564|6.728194|8.830025|17.561034|8.894564|6.823941|5.607300|4.217158|7.045806|12.924940|4.567046|0.113981|4.089328|5.102085|3.387444|5.870653|4.032439|2.548154|2.399266|2.082985|1.935244|2.013749|2.292896|2.310255|3.690487|3.564373|3.016851|4.666188|2.535795|1.932652|3.612920|2.314562|1.569098|1.408782|1.313113|1.372388|1.516594|0.120982|0.107411|0.110960|0.215452|0.500000|
|4.542088|6.859414|5.750450|6.890101|8.899993|17.543552|8.835376|5.490486|7.154171|12.148591|4.888980|0.136717|3.772712|5.626044|4.171833|8.075174|4.639855|2.974211|2.957658|2.508013|2.226043|2.237044|2.534535|2.407008|3.765488|3.603590|3.156760|4.663754|2.410299|2.381673|4.627845|2.774436|1.886250|1.650238|1.538793|1.635367|1.829721|0.109840|0.120375|0.109824|0.128964|0.204312|0.500000|
|5.634514|6.649921|6.457512|5.430046|6.383993|6.572122|8.666417|17.556873|4.373648|6.348271|3.970970|0.123097|3.726111|4.227022|2.899664|5.493097|3.282701|2.115960|2.093895|1.833577|1.662974|1.675815|1.866338|1.822767|2.925160|2.743790|2.337857|3.583488|1.922571|1.774436|3.370394|2.159653|1.506165|1.344533|1.288027|1.384589|1.518686|0.122936|0.136860|0.178872|0.134920|0.120121|0.135345|0.500000|
|6.829651|6.595979|5.141919|4.142467|4.540923|5.459033|8.745471|17.571857|3.412286|5.286904|3.084364|0.094559|2.833980|3.508280|2.513404|4.864166|2.909488|1.932026|1.955710|1.742381|1.575165|1.564596|1.711967|1.650479|2.668817|2.431620|2.037750|3.025423|1.692544|1.721959|3.312646|2.105790|1.489781|1.331138|1.286433|1.386843|1.505554|0.137516|0.188819|0.221639|0.116970|0.100387|0.123342|0.302685|0.500000|
|4.672090|5.413525|4.589969|4.264068|5.430174|6.975971|8.801145|17.541159|4.135373|6.129578|3.875978|0.127109|3.381393|4.309923|3.123377|6.262860|3.472022|2.269862|2.312527|2.016622|1.792013|1.774088|1.963884|1.870591|2.981744|2.772182|2.380323|3.555287|1.895277|1.986650|3.845831|2.397649|1.683025|1.482598|1.425887|1.552899|1.711932|0.102985|0.128207|0.135762|0.102234|0.102941|0.144037|0.302222|0.302835|0.500000|
|2.426169|2.930783|3.458450|4.548527|5.173622|3.774129|3.070337|2.965520|6.840230|10.351337|8.788427|0.173484|17.615566|9.429088|4.659194|6.931689|5.552405|3.145397|2.718073|2.286624|2.165763|2.364931|2.856666|3.096867|4.815819|5.387064|4.865183|9.769138|4.095160|2.022016|3.610178|2.448591|1.620292|1.458788|1.348957|1.415244|1.593034|0.063768|0.061515|0.066959|0.086783|0.115301|0.097726|0.090685|0.071077|0.081620|0.500000|
|2.795381|3.394272|4.080479|5.166611|6.383201|4.410833|3.666204|3.755415|6.853559|9.008146|8.815130|0.213912|17.581391|7.663694|4.180910|6.806615|4.688005|2.755166|2.502450|2.118855|1.968572|2.085865|2.450442|2.537526|3.987496|4.152836|3.708556|6.616430|3.026799|1.928827|3.505379|2.340782|1.573918|1.411395|1.321410|1.401716|1.569700|0.071696|0.069986|0.079200|0.097741|0.119010|0.105779|0.121606|0.087558|0.103198|0.300506|0.500000|
|2.277662|2.689331|3.031775|3.696081|4.510332|3.561373|2.951869|3.007344|5.495115|7.961774|8.844611|0.213393|17.591777|9.702330|4.911252|7.520255|5.584114|3.174664|2.800535|2.341056|2.184166|2.348509|2.818380|2.958615|4.578799|4.987269|4.578017|8.608008|3.609855|2.088909|3.727526|2.538949|1.685698|1.508999|1.403720|1.490479|1.687507|0.058890|0.058677|0.063932|0.074988|0.092351|0.089347|0.092155|0.071989|0.086194|0.301348|0.301262|0.500000|
|1.936550|2.243851|2.167390|2.469427|2.943034|3.146629|2.582568|2.397574|3.488118|6.403080|3.723402|0.106416|2.941348|6.266176|6.826162|14.455764|9.580805|8.892155|17.807636|8.922385|5.628718|4.940654|5.622000|4.090259|5.929366|5.340553|4.676548|5.425319|3.033510|7.201547|13.219185|6.654569|3.864992|3.019126|2.602058|2.824635|3.608857|0.050025|0.053726|0.051422|0.054858|0.070170|0.091335|0.063683|0.059743|0.072174|0.076971|0.073111|0.080659|0.500000|
|1.396828|1.555885|1.529694|1.698294|1.863133|1.912407|1.679985|1.575037|2.122050|4.021513|2.195940|0.059867|1.944122|3.518965|3.037276|5.296018|4.951287|4.960062|5.622564|8.867141|17.742022|8.965025|5.654310|4.142689|7.022470|4.484903|3.150627|3.572012|2.697261|6.889793|8.751595|9.716766|4.769541|4.327610|3.221955|3.034459|3.717722|0.037174|0.038767|0.037206|0.040238|0.048992|0.055888|0.042541|0.040671|0.045783|0.053659|0.049227|0.054060|0.123866|0.500000|
|1.404398|1.577409|1.589283|1.798732|1.953095|1.932448|1.677965|1.570217|2.287098|4.409223|2.392227|0.063076|2.161233|3.950939|3.270242|5.292345|5.775730|5.662431|4.937370|5.637915|8.898779|17.763305|8.981743|7.220762|13.707124|6.477551|4.013614|4.314615|3.788218|4.072687|5.983871|5.237757|2.995136|2.792894|2.291410|2.217397|2.603210|0.037609|0.038434|0.037487|0.042014|0.052051|0.056316|0.043079|0.040280|0.045136|0.061211|0.053730|0.060235|0.107385|0.214633|0.500000|
|1.533881|1.746920|1.863786|2.191840|2.315197|2.102689|1.805242|1.698501|2.825292|5.485183|3.032638|0.074136|3.004485|5.018719|3.457167|5.082102|5.837577|3.993619|3.103755|2.823949|3.062294|3.894869|4.786021|7.613680|14.758905|12.574446|5.780045|6.744414|17.719717|2.308755|3.818140|2.884775|1.826309|1.697542|1.509276|1.517669|1.717908|0.041463|0.040765|0.041331|0.049695|0.062873|0.059975|0.048264|0.043064|0.047739|0.092920|0.071928|0.083736|0.077083|0.075615|0.111489|0.500000|
|1.764053|2.047914|2.231170|2.717311|2.852108|2.497925|2.100381|1.950614|3.629199|7.263050|3.824875|0.088859|3.823493|6.302017|4.026077|5.737205|6.491450|4.020468|3.126212|2.732101|2.820668|3.421722|4.333187|6.008659|9.655803|12.414829|7.069165|9.355357|17.622303|2.264076|3.844625|2.769591|1.769987|1.623536|1.455863|1.479493|1.673576|0.047682|0.046353|0.047351|0.059310|0.078489|0.071403|0.055870|0.048894|0.054290|0.125373|0.089280|0.102039|0.080112|0.069105|0.092876|0.298992|0.500000|
|1.640912|1.882168|2.037754|2.427024|2.618508|2.310698|1.964467|1.874565|3.263119|6.094778|3.736866|0.089376|3.884138|6.315484|4.007640|5.701095|6.473045|4.005443|3.113584|2.724311|2.813847|3.413300|4.322386|6.005089|9.674526|12.408263|7.043457|9.339022|17.618875|2.257458|3.787524|2.797544|1.786419|1.641155|1.476691|1.509454|1.715299|0.044014|0.043296|0.044607|0.053684|0.067973|0.064450|0.053982|0.047077|0.052901|0.122681|0.089352|0.111934|0.079704|0.068897|0.092649|0.299072|0.300602|0.500000|
|1.367620|1.508424|1.465390|1.600938|1.778120|1.857406|1.654655|1.578090|1.979736|3.642286|2.076992|0.058351|1.837665|3.252575|2.827660|5.190371|4.296372|4.018954|5.039059|7.502808|7.246175|4.890306|3.971321|3.084692|5.125608|3.622657|2.681574|3.168056|2.232261|9.428379|10.920089|26.066153|9.065878|7.150903|4.765148|4.595049|6.439520|0.036115|0.038272|0.036661|0.038302|0.045533|0.053457|0.042347|0.040973|0.046533|0.049677|0.047077|0.051650|0.124382|0.234539|0.118726|0.061297|0.057637|0.059035|0.500000|
|1.425563|1.553887|1.470029|1.572185|1.738823|1.883942|1.715967|1.627929|1.871713|3.424531|1.902045|0.054343|1.669038|2.850203|2.458071|4.742344|3.480694|3.011896|3.798203|4.710634|4.028066|3.124142|2.804577|2.302959|3.815902|2.858172|2.184432|2.690986|1.811107|7.384138|13.542638|12.688240|17.614255|8.846422|6.779222|6.974113|8.890018|0.037521|0.040585|0.037981|0.038419|0.044840|0.054665|0.042847|0.042783|0.048169|0.044731|0.043672|0.046173|0.106695|0.119328|0.077862|0.049132|0.048274|0.048045|0.181425|0.500000|
|1.225719|1.325400|1.271881|1.358995|1.474833|1.561061|1.433230|1.364690|1.590311|2.929085|1.618638|0.045533|1.455516|2.428401|2.031728|3.766906|2.956350|2.553641|2.988902|3.746902|3.726542|2.967732|2.543568|2.150777|3.696955|2.614527|1.927344|2.365103|1.688167|4.735595|7.509799|8.989236|8.702603|17.574245|8.625604|5.666805|5.664399|0.032610|0.034672|0.032764|0.033612|0.038839|0.045200|0.036355|0.036060|0.039866|0.039544|0.038080|0.040455|0.079365|0.121936|0.078122|0.046789|0.044729|0.044696|0.170410|0.217135|0.500000|
|1.201228|1.301381|1.258783|1.350096|1.475643|1.546097|1.413556|1.360406|1.601131|2.923153|1.661205|0.046884|1.502039|2.514878|2.104273|3.878636|3.082744|2.675467|3.116747|3.919385|3.941063|3.139643|2.678841|2.257973|3.880893|2.732391|2.008789|2.455000|1.758426|4.796456|7.192576|9.895879|8.858130|17.498922|8.768077|6.262961|6.830089|0.031875|0.033813|0.032311|0.033159|0.038290|0.044284|0.036470|0.035828|0.039940|0.040678|0.039115|0.042218|0.081934|0.128288|0.082549|0.048766|0.045991|0.046996|0.222133|0.174592|0.302645|0.500000|
|1.175673|1.255286|1.195131|1.258250|1.365219|1.457647|1.362713|1.313992|1.443757|2.619466|1.470382|0.041907|1.330834|2.159734|1.785639|3.364079|2.515944|2.090156|2.420341|2.817515|2.678434|2.249532|2.029304|1.760641|3.010801|2.205285|1.651636|2.074168|1.445977|3.515432|6.126214|5.920426|6.285468|8.745360|17.570622|8.715842|5.861727|0.031196|0.033495|0.031581|0.031564|0.035669|0.041785|0.034858|0.035056|0.038566|0.035867|0.035216|0.037076|0.067057|0.081464|0.059151|0.039761|0.038582|0.038792|0.110973|0.173708|0.221883|0.176545|0.500000|
|1.120683|1.197941|1.151050|1.216140|1.322230|1.395043|1.299939|1.263595|1.406098|2.539706|1.451664|0.041353|1.324630|2.145641|1.765344|3.293031|2.507186|2.085572|2.384290|2.778639|2.697659|2.284170|2.048644|1.785714|3.072142|2.226660|1.655830|2.074133|1.463044|3.349316|5.582788|5.825667|5.775025|8.733225|17.575897|8.659917|6.025371|0.029738|0.031746|0.030262|0.030385|0.034307|0.039688|0.033769|0.033632|0.037138|0.035707|0.034936|0.037228|0.065238|0.082491|0.060555|0.040389|0.038687|0.039498|0.117534|0.137950|0.188955|0.226034|0.304297|0.500000|
|1.291083|1.379919|1.302944|1.367096|1.505429|1.628344|1.524379|1.483693|1.581669|2.830816|1.623021|0.047035|1.454909|2.368758|1.979735|3.828442|2.719534|2.229407|2.643727|2.972264|2.659688|2.239428|2.086205|1.796522|3.011723|2.290472|1.755819|2.225363|1.491693|3.845145|7.153359|6.084133|6.632687|6.068690|8.739582|17.555720|8.820847|0.033930|0.036952|0.034791|0.034104|0.038448|0.046269|0.039095|0.039551|0.044147|0.038712|0.038610|0.040638|0.076225|0.077078|0.057480|0.040453|0.039847|0.040332|0.109195|0.189962|0.138335|0.135159|0.228652|0.179040|0.500000|
|1.208520|1.291045|1.232499|1.296622|1.428237|1.521735|1.422148|1.398356|1.507830|2.684621|1.570842|0.045497|1.424259|2.304249|1.909363|3.643833|2.643077|2.162219|2.516333|2.822101|2.587232|2.205988|2.049384|1.779108|3.001624|2.263119|1.722106|2.181273|1.480340|3.482511|6.104930|5.684940|5.700788|5.785053|8.632246|17.577016|8.704153|0.031798|0.034361|0.032775|0.032281|0.036267|0.042856|0.037197|0.037223|0.041621|0.037904|0.037701|0.040196|0.071427|0.075219|0.057128|0.040296|0.039209|0.040335|0.109752|0.139845|0.124906|0.146507|0.184446|0.222990|0.303853|0.500000|
|1.317056|1.430895|1.376788|1.474175|1.646485|1.741526|1.588065|1.551694|1.779643|3.179876|1.884609|0.054470|1.685595|2.845683|2.422876|4.618408|3.427591|2.912637|3.531479|4.145563|3.669350|2.985684|2.729782|2.279504|3.786359|2.848421|2.173962|2.691512|1.814918|5.353549|8.556262|9.615133|8.862771|6.948716|6.525889|8.772760|17.502326|0.034548|0.037151|0.035645|0.035843|0.041281|0.049128|0.041449|0.040698|0.046381|0.044782|0.043929|0.047836|0.098510|0.105530|0.075101|0.049217|0.047409|0.049312|0.190997|0.174724|0.139660|0.196386|0.135846|0.160038|0.174516|0.219325|0.500000|
|1.450097|1.577380|1.495166|1.592709|1.794558|1.942542|1.774683|1.728429|1.919796|3.415722|2.009557|0.058839|1.766401|2.994185|2.587327|5.118900|3.542716|2.961635|3.719977|4.182182|3.451692|2.821002|2.663116|2.215685|3.622406|2.822624|2.206860|2.763850|1.792689|5.857540|10.991114|8.881106|8.704293|5.650151|5.605498|8.643858|17.589544|0.037786|0.041236|0.039102|0.038701|0.044607|0.054929|0.045580|0.045342|0.052129|0.046525|0.046319|0.049638|0.110459|0.095824|0.069798|0.048036|0.047443|0.048567|0.151109|0.216723|0.124878|0.138487|0.131120|0.127367|0.219696|0.193676|0.301571|0.500000|
|8.971893|17.481572|8.968389|6.933951|5.782872|7.030394|8.980098|5.477231|4.290793|7.401766|3.284079|0.090797|2.917134|3.823759|2.729851|5.071350|3.251520|2.155345|2.135013|1.898236|1.739096|1.752733|1.931258|1.882797|3.043787|2.785834|2.316128|3.415989|1.946510|1.833407|3.513238|2.210222|1.534804|1.376213|1.302343|1.371494|1.495706|0.218713|0.211272|0.173787|0.216395|0.204044|0.210239|0.136948|0.139334|0.123826|0.078136|0.086221|0.070448|0.063820|0.044716|0.045267|0.049477|0.058079|0.052497|0.042919|0.044485|0.037948|0.036961|0.035707|0.033882|0.038981|0.036238|0.040190|0.044367|0.500000|
|6.861735|8.805253|17.505167|8.831461|6.733062|5.634261|6.676833|6.425666|4.488324|6.866591|3.702804|0.102797|3.673697|3.987697|2.653028|4.777135|3.117858|2.006009|1.937104|1.710721|1.584436|1.623303|1.811681|1.813164|2.938596|2.756133|2.304615|3.568056|1.983698|1.630122|3.056284|1.992062|1.379444|1.246035|1.184714|1.252596|1.367326|0.167572|0.140530|0.204888|0.304375|0.173467|0.131787|0.222166|0.156404|0.135226|0.096285|0.120858|0.087078|0.057391|0.040636|0.042212|0.049863|0.059195|0.055211|0.039289|0.039243|0.034036|0.033903|0.032185|0.031154|0.035232|0.033533|0.037360|0.040450|0.174455|0.500000|
|4.064833|5.469348|8.822489|17.521680|8.802583|5.485133|4.791312|4.170471|6.812005|10.637724|4.963127|0.121686|5.085796|5.188583|3.238675|5.488820|3.838596|2.384381|2.213632|1.923111|1.801258|1.891781|2.165433|2.227485|3.575663|3.507936|2.969174|4.804791|2.572170|1.777166|3.281124|2.153183|1.461538|1.319758|1.235842|1.294779|1.428898|0.108484|0.094584|0.108685|0.212496|0.303617|0.140691|0.130781|0.098901|0.101612|0.145317|0.161965|0.110345|0.064354|0.045645|0.049221|0.063208|0.079633|0.071026|0.042774|0.041325|0.036175|0.036144|0.033414|0.032507|0.036084|0.034498|0.039276|0.041951|0.141351|0.215343|0.500000|
|4.139910|5.670158|6.817885|8.860994|17.530584|8.844350|6.759752|6.616905|8.929635|10.522901|7.302161|0.212506|6.473850|6.476261|4.062715|7.306325|4.389135|2.669496|2.539423|2.151375|1.953326|2.012912|2.318982|2.301219|3.616497|3.602988|3.204270|5.228729|2.518280|2.009641|3.765489|2.407003|1.637333|1.453528|1.367731|1.459741|1.628723|0.099995|0.100811|0.115456|0.139753|0.174422|0.174519|0.222710|0.135927|0.169061|0.148498|0.222327|0.140193|0.076686|0.049070|0.051357|0.061396|0.074499|0.070771|0.047499|0.046239|0.039353|0.039703|0.036755|0.035824|0.040764|0.038984|0.044785|0.048628|0.133753|0.199057|0.214266|0.500000|
|4.034740|5.490803|4.835770|5.485925|8.760517|17.529334|8.796608|6.995433|7.058688|10.049352|5.797427|0.189261|4.247824|6.308960|4.736559|9.952877|4.891923|3.079653|3.114350|2.591536|2.255091|2.245260|2.556990|2.397590|3.719284|3.603437|3.235944|4.851675|2.383381|2.483348|4.849912|2.889151|1.970986|1.705836|1.602184|1.733267|1.957167|0.094671|0.108569|0.105375|0.106789|0.140273|0.304028|0.167498|0.143230|0.215517|0.102452|0.120328|0.102902|0.099618|0.056337|0.056031|0.058944|0.068890|0.065201|0.055699|0.056627|0.046061|0.045901|0.043147|0.041351|0.048964|0.045734|0.052854|0.059651|0.142992|0.125410|0.122841|0.212394|0.500000|
|6.788738|8.919759|5.508571|4.864997|5.493068|8.974772|17.504855|8.985570|4.143335|6.700008|3.429737|0.102632|2.919056|3.993632|2.969784|5.884920|3.410346|2.275872|2.332467|2.056815|1.833765|1.808686|1.984752|1.881956|3.012453|2.754971|2.331790|3.402006|1.877762|2.033837|3.990543|2.432980|1.707154|1.506187|1.437996|1.544152|1.692443|0.141675|0.205486|0.159598|0.124151|0.128554|0.222082|0.173427|0.217753|0.213664|0.074520|0.085836|0.072487|0.072204|0.047044|0.046095|0.047663|0.054621|0.051138|0.046749|0.049723|0.041083|0.040188|0.039332|0.037190|0.044246|0.040833|0.045192|0.051150|0.224335|0.137494|0.106835|0.138814|0.213070|0.500000|
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