Version2.0
2019-11-13T14:00:59Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
10-Sep-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCN1C(=C([C@@H](NC1=O)c2cccc(c2)NC(=O)Nc3ccc(cc3F)F)C(=O)OCCOC)C C35125635
RHF
6-31G(d)
(6D,7F)
CCCN1C(=C([C@@H](NC1=O)c2cccc(c2)NC(=O)Nc3ccc(cc3F)F)C(=O)OCCOC)C
C01[X(C25H28F2N4O5)]
186
C1
596
COCCOC(=O)C1=C(C)N(CCC)C(=O)N[C@H]1c1cccc(c1)NC(=O)Nc1ccc(cc1F)F
COCCOC(=O)C1=C(C)N(CCC)C(=O)N[C@H]1c1cccc(c1)NC(=O)Nc1ccc(cc1F)F
CCCN1C(=O)N[C@@H](c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)C(=C1C)C(=O)OCCOC
InChIKey=LWHGQRYXLBNEQN-QFIPXVFZSA-N
InChI=1S/C25H28F2N4O5/c1-4-10-31-15(2)21(23(32)36-12-11-35-3)22(30-25(31)34)16-6-5-7-18(13-16)28-24(33)29-20-9-8-17(26)14-19(20)27/h5-9,13-14,22H,4,10-12H2,1-3H3,(H,30,34)(H2,28,29,33)/t22-/m0/s1
InChI=1/C25H28F2N4O5/c1-4-10-31-15(2)21(23(32)36-12-11-35-3)22(30-25(31)34)16-6-5-7-18(13-16)28-24(33)29-20-9-8-17(26)14-19(20)27/h5-9,13-14,22H,4,10-12H2,1-3H3,(H,30,34)(H2,28,29,33)/t22-/m0/s1/f/h28-30H
CCCN1C(=C([C@@H](NC1=O)c2cccc(c2)NC(=O)Nc3ccc(cc3F)F)C(=O)OCCOC)C
C01[X(C25H28F2N4O5)]
186
C01
596
COCCOC(=O)C1=C(C)N(CCC)C(=O)N[C@H]1c1cccc(c1)NC(=O)Nc1ccc(cc1F)F
COCCOC(=O)C1=C(C)N(CCC)C(=O)N[C@H]1c1cccc(c1)NC(=O)Nc1ccc(cc1F)F
CCCN1C(=O)N[C@@H](c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)C(=C1C)C(=O)OCCOC
InChIKey=LWHGQRYXLBNEQN-QFIPXVFZSA-N
InChI=1S/C25H28F2N4O5/c1-4-10-31-15(2)21(23(32)36-12-11-35-3)22(30-25(31)34)16-6-5-7-18(13-16)28-24(33)29-20-9-8-17(26)14-19(20)27/h5-9,13-14,22H,4,10-12H2,1-3H3,(H,30,34)(H2,28,29,33)/t22-/m0/s1
InChI=1/C25H28F2N4O5/c1-4-10-31-15(2)21(23(32)36-12-11-35-3)22(30-25(31)34)16-6-5-7-18(13-16)28-24(33)29-20-9-8-17(26)14-19(20)27/h5-9,13-14,22H,4,10-12H2,1-3H3,(H,30,34)(H2,28,29,33)/t22-/m0/s1/f/h28-30H
3903.0393104437
-1754.0448161
1-A
25121.4465
132
464
596
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11.54325
-1.3526 1.1244 3.1425
3.6012
|XX|YY|ZZ|XY|XZ|YZ|
-207.2667 -199.2163 -213.6508 6.0455 1.6824 -17.0238
|XX|YY|ZZ|XY|XZ|YZ|
-0.5554 7.4950 -6.9396 6.0455 1.6824 -17.0238
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
125.8204 64.4886 5.9842 -58.1412 44.6193 107.0403 -104.7469 -9.0455 21.6443 -43.1258
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-27104.1819 -3798.5068 -1888.2916 270.7109 -210.3090 -58.6521 -88.2256 99.7927 -67.4733 -5203.3390 -5018.2346 -975.1880 -181.0190 6.7414 88.7255
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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|
9.8857 13.9976 19.3864 23.4240 35.7079 43.5356 45.7522 48.9808 62.0474 68.2508 70.7577 79.1590 81.5662 86.9520 99.6419 107.5216 119.0905 134.2145 160.1885 163.9106 182.4795 209.9333 218.0404 238.2361 249.1736 253.3668 264.5725 264.9353 279.5383 290.2718 291.9488 302.7397 319.1498 331.5826 339.3747 364.0121 371.7125 385.5222 393.5549 395.5280 425.8569 439.0480 455.2644 470.6531 500.1599 503.4835 510.5879 520.8289 545.2751 547.9701 559.5651 580.9781 603.5508 613.6291 625.7702 650.3741 671.1490 677.3640 686.9017 718.0682 721.1333 767.5276 780.6659 793.7179 803.2993 811.1418 833.5875 841.6368 865.7720 869.6033 877.4766 901.6584 912.5823 923.3465 931.3367 939.9195 951.7498 963.6676 971.2157 976.2194 996.9877 1013.9132 1039.5494 1041.9250 1061.7452 1086.8626 1087.7445 1102.3775 1103.2333 1117.2690 1141.5810 1142.6404 1171.9834 1173.2520 1193.1806 1208.9509 1211.4247 1215.2259 1224.7133 1228.1580 1232.1765 1237.3952 1255.8996 1286.9091 1290.3259 1299.3756 1303.1793 1305.6301 1320.9842 1324.9136 1332.1256 1345.5691 1365.1162 1370.3111 1395.6756 1396.7225 1421.9302 1422.8578 1433.0757 1447.5983 1457.5132 1464.5787 1469.0303 1486.1230 1501.8223 1526.0944 1551.2405 1562.0695 1563.2746 1570.4424 1574.7435 1597.0285 1598.4877 1609.7259 1625.8189 1637.3685 1637.7738 1640.5384 1644.3241 1648.7976 1651.2266 1652.9507 1655.9476 1656.3973 1660.0875 1665.3423 1673.3323 1678.8421 1718.6387 1727.0624 1800.8695 1815.5758 1816.7662 1835.1621 1840.1452 1943.2287 1956.2634 1969.3092 3167.1575 3181.5791 3198.0279 3202.7571 3210.3076 3225.3647 3225.8174 3242.9190 3265.2521 3268.9217 3270.8951 3280.2284 3301.2032 3312.8747 3321.7248 3341.9941 3350.2243 3359.6863 3370.5263 3388.6309 3404.3127 3417.2693 3420.2718 3434.3632 3457.7210 3860.1522 3869.1308 3884.4552
6.7615 5.9060 5.9570 5.6256 4.3704 5.0684 5.1904 3.9052 5.6026 5.8102 6.6496 4.1459 5.6267 6.4518 2.6310 1.7147 7.7223 4.2353 3.7105 4.0288 6.4056 6.0707 5.8787 1.7719 1.1434 2.6057 1.4326 7.1063 5.4538 2.4534 4.2087 2.2118 3.9193 4.1495 6.1587 3.6257 4.8052 1.8273 3.3992 5.1687 4.7751 4.8561 3.9500 2.9483 4.5808 3.6952 3.1356 5.0515 4.6316 5.9331 1.3758 2.8961 2.0819 7.1971 4.8052 2.3582 5.8172 4.0830 3.4547 5.4560 4.6220 4.6529 2.1449 7.3911 1.3420 2.8935 7.0609 6.9844 5.5203 7.3630 2.8226 3.0422 3.8770 2.5740 2.2763 1.6627 1.4835 1.4640 2.0078 2.5726 2.2677 1.4937 2.0803 2.2258 3.2043 1.3951 4.9231 2.3201 1.6073 2.6054 4.8572 2.6512 2.1046 1.7230 2.7104 1.9466 2.5248 1.9209 2.0322 3.1041 3.4948 1.9210 2.9708 2.0169 2.6717 2.0943 1.4550 1.9104 1.4770 3.8646 2.2952 2.5758 1.7011 1.8613 1.3925 2.0929 1.8085 1.7747 1.1364 1.7727 1.4134 1.3698 4.7816 1.8903 1.5322 2.1175 1.3909 1.8486 1.2961 1.4865 1.3955 3.3114 1.6436 2.5328 1.2423 1.1473 1.1388 1.4272 1.0444 1.0806 1.0620 1.0870 1.0681 1.0728 1.9430 1.1052 1.1070 2.3945 2.2775 2.2993 4.9583 5.1568 5.1050 7.4927 6.5210 8.1953 7.8174 11.3003 1.0530 1.0465 1.0435 1.0620 1.1024 1.0463 1.1047 1.0982 1.1015 1.0592 1.1026 1.1013 1.0869 1.0612 1.1107 1.0978 1.0895 1.1066 1.0913 1.0967 1.0934 1.0940 1.0950 1.0932 1.0941 1.0775 1.0780 1.0773
0.0004 0.0007 0.0013 0.0018 0.0033 0.0057 0.0064 0.0055 0.0127 0.0159 0.0196 0.0153 0.0221 0.0287 0.0154 0.0117 0.0645 0.0450 0.0561 0.0638 0.1257 0.1576 0.1647 0.0593 0.0418 0.0986 0.0591 0.2939 0.2511 0.1218 0.2114 0.1194 0.2352 0.2688 0.4179 0.2831 0.3912 0.1600 0.3102 0.4764 0.5102 0.5515 0.4824 0.3848 0.6752 0.5519 0.4816 0.8073 0.8113 1.0497 0.2538 0.5760 0.4468 1.5967 1.1086 0.5877 1.5438 1.1038 0.9604 1.6575 1.4161 1.6149 0.7702 2.7434 0.5102 1.1217 2.8908 2.9149 2.4379 3.2806 1.2805 1.4572 1.9024 1.2930 1.1633 0.8655 0.7917 0.8010 1.1158 1.4445 1.3280 0.9047 1.3246 1.4237 2.1283 0.9710 3.4319 1.6612 1.1526 1.9162 3.7295 2.0395 1.7032 1.3974 2.2735 1.6762 2.1831 1.6714 1.7960 2.7587 3.1262 1.7330 2.7608 1.9680 2.6208 2.0834 1.4558 1.9187 1.5186 3.9970 2.3997 2.7477 1.8677 2.0592 1.5981 2.4055 2.1543 2.1169 1.3751 2.1887 1.7690 1.7311 6.0797 2.4598 2.0361 2.9056 1.9719 2.6576 1.8662 2.1600 2.0390 4.9761 2.4744 3.8668 1.9348 1.8122 1.7997 2.2631 1.6637 1.7308 1.7060 1.7499 1.7257 1.7343 3.1548 1.8059 1.8263 3.9764 3.9636 4.0407 9.4743 10.0153 9.9276 14.8674 13.0098 18.2332 17.6266 25.8207 6.2232 6.2411 6.2882 6.4181 6.6938 6.4130 6.7730 6.8044 6.9194 6.6686 6.9500 6.9815 6.9791 6.8622 7.2204 7.2238 7.2047 7.3593 7.3048 7.4195 7.4657 7.5274 7.5474 7.5970 7.7068 9.4598 9.5081 9.5770
0.0306 0.0848 0.1716 0.9517 0.7260 0.9396 0.1861 0.0309 0.6733 4.3361 1.6255 2.2285 10.3033 0.5749 5.5261 0.2717 3.2390 2.2146 1.3269 1.4803 0.4126 0.8726 2.5839 5.0976 0.2955 2.2172 1.1129 0.9494 3.9097 2.4344 11.5976 4.3097 0.6828 5.8788 9.9056 3.2890 15.2125 29.2831 0.3802 5.6432 1.0350 9.0676 6.9018 6.9517 9.6551 56.6935 1.9662 33.2086 5.7932 4.2427 141.8503 25.8342 33.3254 6.7787 12.6593 47.0025 0.9945 4.1082 29.8342 18.6887 10.2414 0.9745 22.5198 30.4288 10.7732 1.3278 17.8193 14.7394 58.8618 27.6396 45.7636 19.2792 29.3964 17.3412 25.4129 14.9031 17.6789 71.2626 2.0923 28.8202 3.0863 2.8390 14.8064 13.3653 43.8788 3.4302 1.2725 4.8237 1.9570 3.5603 3.6191 16.7194 15.9921 8.3116 2.1027 56.9531 95.9660 18.5904 5.1679 12.2010 2.9047 13.7960 24.9894 27.4922 149.0190 146.6228 32.2333 2.5672 5.5170 256.3553 18.9091 640.3806 19.0853 173.6978 15.4677 181.6344 87.3282 230.9095 8.6337 246.4501 23.3263 2.7955 39.9762 163.0846 23.2374 143.0040 5.8118 148.8729 10.4730 15.5384 67.2235 84.5429 20.6854 236.4615 35.2745 16.4751 1.0297 69.3866 5.9434 8.5764 2.3860 4.4156 5.5512 10.2055 28.9759 8.4910 0.2787 63.3619 36.3700 1313.1043 132.8647 65.2917 45.6042 461.5190 7.5743 854.5297 240.1412 240.1027 26.3511 112.0821 66.2772 12.8378 37.8718 27.8427 78.5231 2.6004 58.4184 30.5077 40.3416 17.7149 13.6618 47.8355 30.2815 16.5458 13.1391 11.0962 21.6876 19.3498 4.1735 1.2359 0.0562 2.2449 1.2004 49.5191 9.5100 75.4699
0.9469 1.0227 2.6978 1.2025 0.7919 1.0751 1.6875 0.7930 3.2629 0.6876 1.2986 1.1670 1.9667 0.6019 0.2059 0.2271 1.1845 0.3525 0.2193 1.1037 0.7757 1.5879 1.3403 0.3812 0.1433 1.8366 0.5540 2.2848 1.7631 2.5730 0.1601 0.2755 0.7870 0.3528 1.5291 0.2197 0.4809 0.5249 1.2221 1.0817 4.0573 1.8455 1.4427 0.8536 0.9788 0.9834 0.5213 0.9055 3.8148 4.5891 2.3373 0.6790 0.6331 5.2524 0.6472 1.7725 2.5348 0.3381 6.1482 4.9529 3.5690 1.4312 1.0279 13.7338 3.7785 11.3119 2.9383 2.4483 1.4991 1.0028 1.7074 3.5286 2.9583 4.3051 11.1773 5.3847 2.8040 2.2982 8.3500 15.1736 4.0591 1.7666 4.2757 1.8326 4.7527 4.4205 37.2729 10.4095 6.9619 4.8550 2.3384 2.1785 4.1765 3.8382 14.7479 2.8260 4.0235 9.7275 4.9241 4.5417 7.2611 2.7031 1.2995 1.2783 9.4883 0.9660 4.2300 1.4886 2.6135 5.6042 2.9272 0.8261 5.9416 14.0762 13.9348 22.2421 6.5659 10.3516 16.5442 14.0621 2.4565 0.5007 45.4761 10.2536 4.8271 11.3469 2.4135 28.1419 2.7357 2.1357 19.4582 5.2090 3.1197 2.5239 31.7914 25.8590 17.8994 4.0837 16.4895 5.5701 11.6038 1.2016 4.9054 16.3225 3.9471 16.2400 14.2931 13.4774 6.9254 2.7483 39.2596 26.2951 10.1752 188.0409 67.5216 1.1485 44.8902 10.0107 16.4331 174.5968 51.5906 115.3778 49.4584 154.0074 64.8948 103.0138 21.4438 81.8512 81.3662 79.5650 52.1889 81.3401 40.2963 90.6890 74.2654 37.3023 78.7887 146.2667 100.0382 30.0209 123.6771 54.3029 54.3254 57.2619 21.3530 81.2561
0.7175 0.7404 0.7386 0.7027 0.7345 0.7496 0.7129 0.6125 0.7387 0.7034 0.6857 0.6584 0.6581 0.6570 0.5179 0.7488 0.6191 0.7426 0.6082 0.7142 0.7500 0.5348 0.4099 0.3573 0.3990 0.5091 0.3906 0.7390 0.7431 0.1296 0.7383 0.5385 0.1326 0.7075 0.4111 0.5534 0.3202 0.2180 0.4807 0.5633 0.7425 0.5303 0.5637 0.5265 0.7329 0.7456 0.6589 0.6007 0.1681 0.2764 0.5576 0.2362 0.7298 0.6589 0.6752 0.6631 0.7169 0.7272 0.5478 0.6561 0.5228 0.7231 0.6859 0.1520 0.1889 0.2068 0.5257 0.2373 0.3499 0.4840 0.4443 0.1978 0.3903 0.0834 0.0699 0.2555 0.2718 0.7487 0.3963 0.2353 0.6911 0.7015 0.0163 0.3995 0.1346 0.2263 0.1227 0.3061 0.3032 0.7499 0.7195 0.7302 0.5568 0.6260 0.3482 0.4749 0.6509 0.3962 0.0880 0.7380 0.6706 0.2399 0.7442 0.7482 0.6749 0.6324 0.7201 0.6214 0.6311 0.5935 0.7337 0.7474 0.3969 0.4358 0.3855 0.1521 0.2498 0.3308 0.6166 0.7359 0.7041 0.7493 0.1436 0.7027 0.7213 0.6629 0.5259 0.3926 0.6284 0.6558 0.7474 0.3349 0.5130 0.7384 0.5663 0.7004 0.7377 0.7495 0.7478 0.6563 0.7500 0.5939 0.7494 0.6699 0.2599 0.5925 0.6835 0.4690 0.3487 0.7350 0.5075 0.7118 0.7311 0.2560 0.4865 0.7499 0.2638 0.4320 0.4853 0.0840 0.0830 0.0775 0.5923 0.0975 0.7484 0.7268 0.1928 0.0643 0.6268 0.7347 0.2525 0.0862 0.7198 0.4514 0.5203 0.7229 0.5209 0.1267 0.3116 0.5635 0.3063 0.2646 0.2061 0.2641 0.2514 0.1167
0.8355 0.8508 0.8496 0.8254 0.8469 0.8569 0.8324 0.7597 0.8497 0.8259 0.8136 0.7940 0.7938 0.7930 0.6824 0.8564 0.7647 0.8523 0.7564 0.8333 0.8571 0.6969 0.5815 0.5265 0.5704 0.6747 0.5617 0.8499 0.8526 0.2294 0.8494 0.7001 0.2341 0.8287 0.5827 0.7125 0.4851 0.3580 0.6493 0.7207 0.8522 0.6930 0.7210 0.6898 0.8459 0.8543 0.7944 0.7505 0.2878 0.4332 0.7159 0.3821 0.8438 0.7944 0.8061 0.7974 0.8351 0.8421 0.7079 0.7923 0.6866 0.8393 0.8137 0.2639 0.3178 0.3427 0.6891 0.3835 0.5184 0.6523 0.6152 0.3302 0.5614 0.1539 0.1307 0.4070 0.4274 0.8563 0.5677 0.3810 0.8174 0.8245 0.0321 0.5710 0.2372 0.3691 0.2186 0.4688 0.4653 0.8571 0.8369 0.8441 0.7154 0.7700 0.5166 0.6440 0.7885 0.5675 0.1617 0.8493 0.8028 0.3870 0.8534 0.8560 0.8059 0.7748 0.8373 0.7665 0.7739 0.7449 0.8464 0.8555 0.5683 0.6070 0.5565 0.2640 0.3997 0.4971 0.7628 0.8479 0.8264 0.8567 0.2511 0.8254 0.8381 0.7973 0.6893 0.5638 0.7718 0.7921 0.8554 0.5018 0.6781 0.8495 0.7231 0.8238 0.8491 0.8568 0.8557 0.7925 0.8571 0.7452 0.8568 0.8023 0.4126 0.7441 0.8120 0.6385 0.5171 0.8472 0.6733 0.8317 0.8447 0.4077 0.6545 0.8571 0.4174 0.6034 0.6535 0.1550 0.1533 0.1439 0.7439 0.1776 0.8561 0.8418 0.3233 0.1208 0.7706 0.8471 0.4031 0.1587 0.8370 0.6220 0.6844 0.8392 0.6850 0.2250 0.4751 0.7208 0.4690 0.4185 0.3418 0.4179 0.4018 0.2090
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
6 6 6 7 6 6 6 1 7 6 8 6 6 6 6 6 6 7 6 8 7 6 6 6 6 6 6 9 9 6 8 8 6 6 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
12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 1.00783 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 12.00000 15.99491 15.99491 12.00000 12.00000 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
7782.0870 41170.7036 43871.2554
0.99998 -0.00600 0.00310 0.00606 0.99980 -0.01889 -0.00298 0.01890 0.99982
1
0.01113 0.00210 0.00197
0.23191 0.04384 0.04114
14.22 20.14 27.89 33.70 51.38 62.64 65.83 70.47 89.27 98.20 101.80 113.89 117.36 125.10 143.36 154.70 171.34 193.10 230.48 235.83 262.55 302.05 313.71 342.77 358.51 364.54 380.66 381.18 402.19 417.64 420.05 435.57 459.19 477.07 488.28 523.73 534.81 554.68 566.24 569.08 612.71 631.69 655.02 677.16 719.62 724.40 734.62 749.36 784.53 788.41 805.09 835.90 868.37 882.88 900.34 935.74 965.63 974.58 988.30 1033.14 1037.55 1104.30 1123.20 1141.98 1155.77 1167.05 1199.35 1210.93 1245.65 1251.17 1262.49 1297.29 1313.00 1328.49 1339.99 1352.33 1369.36 1386.50 1397.36 1404.56 1434.44 1458.79 1495.68 1499.10 1527.61 1563.75 1565.02 1586.08 1587.31 1607.50 1642.48 1644.00 1686.22 1688.05 1716.72 1739.41 1742.97 1748.44 1762.09 1767.05 1772.83 1780.34 1806.96 1851.58 1856.49 1869.51 1874.98 1878.51 1900.60 1906.26 1916.63 1935.97 1964.10 1971.57 2008.07 2009.57 2045.84 2047.18 2061.88 2082.77 2097.04 2107.20 2113.61 2138.20 2160.79 2195.71 2231.89 2247.47 2249.20 2259.52 2265.70 2297.77 2299.87 2316.04 2339.19 2355.81 2356.39 2360.37 2365.82 2372.25 2375.75 2378.23 2382.54 2383.19 2388.50 2396.06 2407.55 2415.48 2472.74 2484.86 2591.05 2612.21 2613.92 2640.39 2647.56 2795.87 2814.63 2833.40 4556.83 4577.58 4601.25 4608.05 4618.92 4640.58 4641.23 4665.84 4697.97 4703.25 4706.09 4719.52 4749.70 4766.49 4779.22 4808.38 4820.23 4833.84 4849.44 4875.48 4898.05 4916.69 4921.01 4941.28 4974.89 5553.90 5566.82 5588.86
0.553211
0.586177
0.587121
0.483117
-1753.491605
-1753.458639
-1753.457695
-1753.561699
3.488311D-04
MUNgauss
RevisionA1.9
retrievium
13-Nov-2019
DUDE CCCN1C(=C([C@@H](NC1=O)c2cccc(c2)NC(=O)Nc3ccc(cc3F)F)C(=O)OCCOC)C C35125635
RHF
6-31G(d)
(6D,10F)
C1
502.202731
|X|Y|Z|
143.355330 55.203848 39.028695
67.596220
21
|36.858105|
|12.466169|36.858105|
|7.528566|12.470212|36.858105|
|4.953199|7.629436|12.970163|53.358707|
|4.037485|5.651463|7.557734|18.542836|36.858105|
|3.225711|4.268052|5.099117|10.886990|14.197837|36.858105|
|2.955747|3.855288|4.432818|9.108800|7.637921|12.550907|36.858105|
|2.565348|3.204771|3.691939|7.020022|5.871434|8.967765|17.661130|0.500000|
|3.277860|4.335919|5.234282|11.163315|7.010715|7.899926|13.154116|0.259034|53.358707|
|4.176523|5.892279|7.898791|18.692914|7.830630|6.758470|7.632743|0.162293|19.219286|36.858105|
|4.324045|5.725960|7.151153|11.453394|5.392185|4.737107|5.331171|0.124142|11.603908|15.834436|73.516695|
|2.781398|3.575752|3.732724|6.830652|5.466339|7.510285|12.440390|0.249470|10.481320|5.591422|7.849585|36.858105|
|3.120475|4.101648|3.953895|6.844600|5.116974|5.966875|7.488245|0.155891|8.572801|5.448337|8.025433|13.675549|36.858105|
|2.741880|3.407415|3.169915|5.079508|3.796001|4.274854|4.999209|0.117082|5.989059|3.964604|6.275557|7.932944|13.815346|36.858105|
|2.293687|2.754704|2.642255|4.208520|3.221951|3.741418|4.421187|0.111659|5.142292|3.294068|5.267602|6.858570|7.939514|13.735991|36.858105|
|2.148491|2.577191|2.572133|4.202698|3.302356|4.043125|5.005061|0.134391|5.470390|3.321605|5.212114|7.917268|6.871585|7.946303|13.771307|36.858105|
|2.318069|2.843701|2.945091|5.060929|4.078344|5.407790|7.559228|0.207566|7.248353|4.066015|6.097790|13.759600|7.933983|6.880426|7.927795|13.684266|36.858105|
|1.854106|2.165338|2.170501|3.457523|2.717110|3.251755|3.832784|0.108583|4.350582|2.703255|4.336401|5.133506|4.551269|5.180228|7.929254|13.466918|7.773108|53.358707|
|1.703805|1.967996|2.005346|3.182381|2.478374|2.949222|3.508402|0.104170|4.086334|2.519756|4.088638|4.319819|3.711573|3.962039|5.281705|7.700895|6.229354|18.957008|36.858105|
|1.731257|2.006080|2.078347|3.333879|2.572560|3.083745|3.807865|0.117577|4.486057|2.696871|4.378270|4.501679|3.702915|3.745624|4.654933|6.640813|6.412814|11.423796|15.894401|73.516695|
|1.528151|1.736257|1.759059|2.734764|2.126252|2.470197|2.817857|0.082969|3.361039|2.133612|3.507599|3.325361|2.984085|3.223525|4.141806|5.240918|4.363229|11.389129|13.856899|14.927187|53.358707|
|1.396871|1.570396|1.603184|2.470941|1.909777|2.191628|2.474766|0.073842|3.015113|1.929245|3.202844|2.790173|2.505656|2.637950|3.205262|3.876311|3.488322|7.156083|7.711742|11.857646|18.449743|36.858105|
|1.371258|1.537478|1.581704|2.435938|1.859612|2.121371|2.427585|0.073256|3.022656|1.927313|3.229263|2.671990|2.385665|2.463309|2.907096|3.474578|3.265119|5.916059|6.233572|11.671453|10.461165|13.710068|36.858105|
|1.254994|1.392941|1.436280|2.188378|1.665481|1.874542|2.106617|0.063447|2.661150|1.721347|2.906734|2.260613|2.041232|2.089938|2.399561|2.778297|2.666223|4.512475|4.308628|8.051701|6.951966|7.900332|13.742632|36.858105|
|1.179497|1.301585|1.337072|2.022536|1.548388|1.732544|1.908007|0.057004|2.400277|1.570659|2.649686|2.042675|1.864125|1.918223|2.193839|2.501435|2.384542|4.065958|3.704121|6.560125|6.212508|6.873611|7.984306|13.846381|36.858105|
|1.192228|1.317179|1.345635|2.035210|1.571091|1.762828|1.922060|0.057014|2.386957|1.566032|2.626235|2.083816|1.911097|1.988207|2.301884|2.623666|2.453397|4.377451|3.920710|6.542660|7.049031|7.837371|6.844589|7.920395|13.826680|36.858105|
|1.291262|1.438320|1.464378|2.232353|1.732738|1.965897|2.160366|0.063963|2.642395|1.718888|2.861110|2.396302|2.186761|2.302224|2.739023|3.189161|2.901168|5.627895|5.226728|8.139092|10.857972|13.746357|8.035149|6.971195|8.104807|13.864029|36.858105|
|1.294080|1.439826|1.455477|2.210449|1.729003|1.957355|2.114301|0.061804|2.563342|1.681489|2.787818|2.367494|2.188835|2.333619|2.792531|3.197235|2.851919|5.680413|4.821288|7.135434|9.739183|8.171502|5.314610|4.681761|5.333694|8.168595|14.255220|97.533100|
|1.095922|1.200578|1.234761|1.853181|1.413486|1.565655|1.707409|0.050853|2.171317|1.434726|2.434633|1.802096|1.656737|1.694822|1.904506|2.134435|2.059609|3.366950|2.952086|5.292079|4.713199|4.646875|5.295649|8.153523|14.344204|8.182264|5.346508|9.199519|97.533100|
|2.702622|3.363208|3.808567|6.880585|7.664780|12.819267|7.488371|0.196489|6.906883|4.429886|6.153779|5.966417|4.768264|3.793462|3.543750|3.959128|5.138569|4.533580|3.023100|5.506078|3.499257|2.280863|2.169408|1.921355|1.798118|1.852039|2.073378|4.702996|3.648513|36.858105|
|2.652691|3.223009|3.541686|5.938432|6.383698|7.922304|5.224343|0.136284|5.403955|3.698287|5.342048|4.642802|4.079619|3.427026|3.209666|3.463313|4.158043|4.084221|2.704299|4.809150|3.220700|2.108743|1.986077|1.776700|1.686177|1.752151|1.953225|4.496545|3.441609|15.955969|73.516695|
|2.326118|2.818617|3.165678|5.562286|5.381158|8.213501|7.072499|0.228114|6.469765|3.905286|5.600901|5.799363|4.314735|3.566042|3.532603|4.216039|5.686842|5.001516|3.451141|6.421494|3.944140|2.583653|2.460892|2.164718|2.013670|2.069558|2.327462|5.223455|4.054687|14.353590|15.367345|73.516695|
|2.026477|2.381344|2.606434|4.316787|3.973895|5.217426|4.687635|0.146494|4.793145|3.028077|4.537800|4.327193|3.468523|3.067667|3.157348|3.761562|4.609732|4.794558|3.365004|6.086258|4.000930|2.653553|2.480498|2.204228|2.090136|2.180231|2.449805|5.580511|4.211324|8.092578|12.854241|23.887494|36.858105|
|1.806105|2.090480|2.288839|3.734439|3.244694|4.091121|4.063299|0.134567|4.370532|2.724916|4.185127|3.780768|3.025921|2.736089|2.894489|3.529880|4.247916|4.748470|3.566711|6.666634|4.295943|2.948099|2.796067|2.500873|2.361456|2.438950|2.716484|6.040365|4.743076|5.279194|8.267077|14.329583|12.625185|36.858105|
|1.777840|2.065906|2.229806|3.650796|3.078693|3.911474|4.239500|0.143172|4.531287|2.751704|4.258373|4.204788|3.277744|3.017622|3.322896|4.295736|5.191828|6.017654|4.743111|9.077320|5.503233|3.717414|3.490924|3.008708|2.780181|2.873494|3.295008|7.179326|5.431105|4.668985|7.127242|12.073276|8.044833|13.701260|73.516695|
|1.612099|1.846214|1.989762|3.195768|2.604244|3.168434|3.500347|0.117162|3.990239|2.451459|3.889994|3.458347|2.791572|2.617816|2.894320|3.654462|4.190967|5.345595|4.579537|9.227549|5.577154|4.076324|4.011143|3.528708|3.215977|3.230297|3.605522|7.483394|6.261704|3.554632|5.559466|8.362189|5.214776|8.133928|24.252783|36.858105|
|4.080496|5.237486|6.657880|10.561836|12.624911|7.563105|4.863975|0.116178|6.164008|5.076549|7.193960|3.957699|3.851870|3.110393|2.708402|2.743847|3.220984|3.187755|2.146985|3.904238|2.571991|1.714473|1.661023|1.506280|1.418295|1.446121|1.582618|3.585171|2.936146|6.360662|11.592429|8.027676|3.656514|2.954773|4.827503|2.319282|36.858105|
|17.560598|8.788059|5.480913|5.570654|3.489891|2.903460|2.703532|0.065535|4.002118|3.597878|6.620287|2.631005|3.013114|2.730873|2.279744|2.100507|2.221920|2.477093|1.663278|2.979844|2.041751|1.368239|1.338280|1.224868|1.154273|1.170009|1.268150|2.870341|2.413346|2.487821|4.379627|3.842344|1.907230|1.704733|3.003160|1.535490|3.513217|0.500000|
|17.544630|8.779057|6.834793|6.239622|3.641911|2.970417|2.798116|0.068372|4.345573|4.100530|8.008582|2.607445|2.877189|2.537782|2.150595|2.030448|2.193260|2.401762|1.639134|2.983064|2.004063|1.354741|1.339892|1.230867|1.153880|1.160092|1.250861|2.804961|2.419451|2.486806|4.282335|3.881638|1.905154|1.723107|3.025721|1.559269|3.588612|0.301884|0.500000|
|17.529154|8.759948|6.804816|6.220809|3.940656|3.118660|2.774759|0.067794|4.088098|3.728570|6.650594|2.580156|2.827365|2.496927|2.126725|2.015364|2.179103|2.391414|1.620481|2.922589|1.989888|1.341785|1.314819|1.208415|1.140841|1.155059|1.247544|2.820267|2.391334|2.677051|4.763812|4.070631|2.013843|1.786346|3.088049|1.573268|4.285839|0.301896|0.301402|0.500000|
|8.850247|17.558790|8.915410|9.525983|5.081507|4.122119|3.996072|0.091374|6.340393|6.368698|11.751425|3.836909|4.591469|3.805316|2.997973|2.754871|3.014797|3.112972|2.071348|3.761050|2.471050|1.634828|1.605083|1.447126|1.344883|1.357835|1.486827|3.336930|2.783316|3.217702|5.364500|4.911708|2.328197|2.069444|3.700857|1.870218|4.366826|0.212255|0.211066|0.172743|0.500000|
|8.841042|17.517271|8.843530|9.469065|6.006842|4.552444|3.934732|0.090102|5.620633|5.199982|8.388606|3.759415|4.410656|3.682078|2.940551|2.722232|2.983215|3.094821|2.036482|3.646080|2.447162|1.613645|1.563838|1.412066|1.325262|1.350719|1.482427|3.365414|2.742413|3.667079|6.417255|5.315003|2.536260|2.182464|3.818902|1.895530|5.839289|0.212391|0.172813|0.210144|0.302926|0.500000|
|6.907240|8.837868|17.677607|12.414338|7.150437|4.768856|3.926753|0.093916|5.929304|5.842761|9.351199|3.304210|3.416046|2.811378|2.399298|2.358830|2.687059|2.754417|1.878513|3.447722|2.264767|1.525106|1.501074|1.371431|1.284617|1.295544|1.404371|3.151374|2.679235|3.769225|6.448278|5.509030|2.593458|2.261052|3.842525|1.927280|7.858441|0.140755|0.170652|0.204383|0.174322|0.210148|0.500000|
|6.874440|8.876123|17.691328|12.597359|5.750304|4.306902|4.013779|0.095820|6.832336|7.713324|14.935455|3.381881|3.528983|2.887647|2.446627|2.394755|2.727180|2.781990|1.914657|3.559948|2.293354|1.548650|1.542596|1.407579|1.306166|1.305817|1.412983|3.139278|2.724216|3.302258|5.407001|5.085225|2.381036|2.142747|3.735858|1.906498|5.053838|0.140691|0.204268|0.168249|0.214858|0.173966|0.304821|0.500000|
|2.980330|3.788966|4.360488|8.130898|5.134147|5.713888|9.072684|0.218636|26.021964|9.717883|14.262628|6.904754|5.779487|4.289891|3.778845|4.039226|5.216240|4.420409|3.113308|6.214045|3.462428|2.293775|2.335242|2.048981|1.826507|1.799323|1.988222|4.290863|3.712673|4.156534|5.969028|7.293865|3.177080|3.009608|5.705544|2.912180|3.664561|0.075500|0.082192|0.075350|0.116282|0.099145|0.102013|0.121562|0.500000|
|3.781288|5.303917|4.897883|8.482152|5.871959|6.106591|6.931498|0.140506|9.068126|6.572955|9.568841|8.874172|17.726479|8.961116|5.653175|4.952024|5.640068|4.929450|3.076839|5.515251|3.478208|2.199624|2.116634|1.843156|1.692951|1.727441|1.947995|4.386318|3.423106|4.570312|7.104413|7.008956|3.169114|2.751234|5.136725|2.494498|4.319203|0.100541|0.095260|0.092807|0.171796|0.159250|0.112661|0.118051|0.162207|0.500000|
|2.840385|3.469484|3.087127|4.721450|3.440354|3.672282|4.075494|0.096629|5.163195|3.619210|5.928163|5.640797|8.936029|17.717830|8.930649|5.654898|4.955898|5.719337|3.337820|5.597760|3.857530|2.364432|2.215828|1.908633|1.767041|1.832074|2.098658|4.814305|3.544187|3.275483|5.430212|5.394899|2.666405|2.388259|4.598958|2.283093|2.916411|0.080510|0.072596|0.071141|0.109238|0.104791|0.076049|0.078305|0.103060|0.216103|0.500000|
|2.107991|2.469709|2.341854|3.622639|2.750189|3.104136|3.537470|0.091333|4.261567|2.808248|4.599361|4.942965|5.647283|8.904199|17.696451|8.915341|5.636348|9.918803|4.975299|7.493583|5.686394|3.215612|2.871905|2.380469|2.198928|2.330593|2.784620|6.484987|4.293771|2.998318|4.960717|5.329235|2.771381|2.580475|5.234557|2.628068|2.383467|0.058904|0.055081|0.054474|0.074399|0.073067|0.059629|0.060725|0.087708|0.124350|0.215451|0.500000|
|2.140816|2.584615|2.742477|4.694600|3.837991|5.159182|7.028538|0.230480|6.758834|3.754458|5.660140|8.920583|5.644246|4.961523|5.653274|8.924480|17.786537|9.685536|6.683744|13.412168|6.290317|3.789871|3.586364|2.911541|2.581417|2.638290|3.117610|6.771381|4.986735|5.214351|7.364824|11.566495|5.333073|5.252333|12.535185|5.444640|3.087288|0.056635|0.056708|0.056526|0.074921|0.074594|0.070642|0.071300|0.136052|0.123970|0.107670|0.124217|0.500000|
|1.779753|2.056082|2.031802|3.176500|2.488401|2.906715|3.300212|0.091786|3.830245|2.448798|3.970629|4.305803|4.078204|4.871632|7.484546|9.313553|5.813182|26.071495|9.409348|10.883152|10.856925|5.023717|4.012609|3.137386|2.907266|3.208373|4.162190|9.957633|5.440674|2.997855|4.942286|5.729933|3.160476|3.092800|6.696355|3.392945|2.189101|0.048955|0.046924|0.046936|0.060207|0.060314|0.052879|0.053085|0.078925|0.092437|0.115031|0.224111|0.146674|0.500000|
|1.506622|1.705941|1.714499|2.646873|2.071266|2.391311|2.664004|0.077230|3.164239|2.036480|3.343786|3.157727|2.897605|3.187340|4.120322|5.000269|4.058046|10.812410|9.371543|10.879629|26.076891|9.397571|5.753800|4.296629|4.117833|4.946468|7.680736|19.273083|7.231328|2.520890|4.198210|4.981081|2.891219|3.035927|6.714099|3.705324|1.862441|0.041266|0.040130|0.040151|0.049353|0.049442|0.045244|0.045370|0.065691|0.069196|0.078773|0.119116|0.116129|0.247814|0.500000|
|1.447370|1.631651|1.684182|2.610990|1.976271|2.262470|2.651059|0.080456|3.329207|2.097032|3.521356|2.925632|2.586434|2.649778|3.119431|3.771791|3.593719|6.240914|6.736282|14.452903|9.502407|8.948708|17.817703|8.934643|5.677342|4.945005|5.696493|9.624555|9.601579|2.273287|3.650315|4.586548|2.535856|2.842146|6.349401|4.064764|1.742323|0.039137|0.039401|0.038365|0.047611|0.045858|0.044094|0.045802|0.072562|0.063445|0.065659|0.084291|0.109959|0.113299|0.143373|0.500000|
|1.229586|1.360190|1.407913|2.138448|1.614701|1.805242|2.033811|0.061369|2.608273|1.691702|2.877381|2.150843|1.945332|1.973197|2.227881|2.551023|2.491077|4.005844|3.719965|7.209655|5.617489|5.624357|8.885055|17.750209|8.972594|5.653250|5.005533|8.335590|16.663995|1.832072|3.003743|3.654764|2.071681|2.349644|4.943694|3.276017|1.459657|0.033276|0.033660|0.032871|0.039287|0.038074|0.037324|0.038566|0.056172|0.049205|0.050273|0.061049|0.075405|0.076892|0.098051|0.214227|0.500000|
|1.131950|1.243897|1.267974|1.905341|1.473100|1.641270|1.765781|0.052066|2.198041|1.455227|2.444037|1.903080|1.760766|1.832344|2.099853|2.354613|2.208073|3.855753|3.307938|5.496777|5.735243|5.607752|4.940948|5.631702|8.877496|17.764025|8.929985|16.619564|16.528807|1.732740|2.944410|3.415227|2.041342|2.265264|4.629868|2.884360|1.368803|0.030912|0.030573|0.030560|0.035489|0.035492|0.034056|0.034154|0.045765|0.044529|0.047288|0.059328|0.065430|0.079637|0.117266|0.107452|0.124193|0.500000|
|1.993659|2.338422|2.491428|4.067209|3.696367|4.753728|4.344342|0.129331|4.461418|2.850929|4.310996|4.366412|3.590873|3.277248|3.448601|4.117667|4.822109|5.321137|3.604972|6.252313|4.318321|2.795939|2.542814|2.238201|2.141429|2.274745|2.598877|6.058613|4.281356|7.067621|12.316720|16.539117|17.620843|8.872409|13.055372|4.828300|3.430089|0.052709|0.051726|0.054869|0.063847|0.070094|0.068480|0.062888|0.082921|0.089502|0.078903|0.084493|0.149472|0.098812|0.088676|0.071432|0.057717|0.059327|0.500000|
|2.005097|2.327480|2.563882|4.157164|3.859975|4.767834|4.042887|0.122165|4.337513|2.840109|4.290543|3.649481|3.059676|2.717992|2.743035|3.142746|3.723285|4.021781|2.829119|5.100696|3.449189|2.326465|2.190699|1.982544|1.899170|1.977293|2.186003|5.001987|3.878924|7.353210|13.527677|16.504509|17.624607|8.897763|10.254709|4.264326|3.774310|0.052254|0.052270|0.056080|0.062239|0.068990|0.072405|0.064910|0.079455|0.079976|0.067110|0.067957|0.114744|0.075335|0.069782|0.061879|0.052127|0.052015|0.301016|0.500000|
|1.661868|1.895649|2.053492|3.269833|2.804484|3.390855|3.314751|0.105427|3.697640|2.367540|3.696864|3.161711|2.633003|2.438412|2.593630|3.092154|3.532945|4.285453|3.237070|5.905002|4.069519|2.850798|2.677291|2.442466|2.359465|2.464378|2.711464|6.106095|4.779201|4.293101|7.196754|10.259502|8.963718|17.472967|16.539910|7.150921|2.636224|0.043818|0.044062|0.045902|0.051963|0.055070|0.056803|0.053563|0.071328|0.067114|0.060081|0.065611|0.116350|0.079589|0.081217|0.073931|0.063455|0.064470|0.210607|0.218984|0.500000|
|1.812721|2.091840|2.333989|3.815923|3.283709|4.077700|4.061564|0.138451|4.500082|2.802633|4.312808|3.573766|2.866192|2.551905|2.647035|3.169844|3.858402|4.195944|3.194357|6.153138|3.848280|2.694724|2.634622|2.392983|2.240446|2.267081|2.475677|5.413755|4.558770|5.016112|7.687576|13.167314|8.923388|17.503164|16.547088|7.372968|2.983897|0.047164|0.048399|0.049904|0.057349|0.059915|0.064294|0.061303|0.086177|0.073699|0.062344|0.065597|0.131060|0.076009|0.074633|0.075331|0.063586|0.058513|0.174119|0.212002|0.300606|0.500000|
|1.496844|1.695513|1.815617|2.867034|2.334509|2.775227|2.965767|0.095855|3.443392|2.169808|3.475458|2.947878|2.459278|2.342162|2.585465|3.169627|3.487954|4.722281|3.987888|7.611093|5.188112|3.928138|3.796375|3.480129|3.307672|3.375548|3.678526|7.723832|6.520457|3.149516|5.103213|7.136442|4.700197|7.173196|16.457587|17.499938|2.129539|0.039753|0.040197|0.040792|0.047474|0.048484|0.049254|0.048331|0.069517|0.061722|0.057607|0.066479|0.118881|0.086200|0.098424|0.102375|0.088999|0.085215|0.124089|0.111959|0.210459|0.177485|0.500000|
|1.619325|1.850682|2.022758|3.253655|2.627407|3.167368|3.516195|0.120441|4.109260|2.517021|4.007683|3.316566|2.677029|2.466461|2.660845|3.280688|3.843760|4.622415|3.897096|8.098401|4.722386|3.499817|3.606681|3.267987|2.943490|2.870498|3.106500|6.398396|5.877847|3.468147|5.361366|8.099381|4.789143|7.275330|16.467479|17.511612|2.332654|0.042582|0.043785|0.043941|0.051985|0.052269|0.054500|0.054315|0.083769|0.067504|0.060142|0.066928|0.136177|0.082037|0.087058|0.104197|0.087283|0.071732|0.117238|0.112995|0.173395|0.221961|0.299524|0.500000|
|1.592291|1.823609|1.944485|3.113129|2.491165|3.010347|3.438972|0.113454|3.972444|2.427197|3.888687|3.540100|2.870292|2.742969|3.111421|4.018988|4.466106|6.157251|5.753069|12.271235|6.909934|5.146286|5.150561|4.298753|3.761081|3.733517|4.279707|8.509789|7.064957|3.263405|5.103254|7.377955|4.361860|5.872562|16.905776|17.657264|2.195945|0.042339|0.042875|0.042866|0.051859|0.051877|0.051812|0.051965|0.082241|0.070316|0.066136|0.078916|0.162005|0.106263|0.121205|0.146529|0.108581|0.089540|0.117518|0.100020|0.145849|0.149016|0.298855|0.299981|0.500000|
|4.789793|6.161148|6.950204|9.397098|8.874407|5.905733|4.203932|0.099595|5.456788|4.623419|6.843271|3.672721|3.788065|3.129279|2.677712|2.636111|3.000997|3.062166|2.041564|3.670267|2.463239|1.636921|1.579516|1.433636|1.354657|1.385686|1.516911|3.455288|2.807816|5.102269|9.685586|6.734312|3.187459|2.612001|4.344321|2.106933|17.575808|0.114617|0.111024|0.143525|0.134543|0.209503|0.232955|0.140590|0.092595|0.121308|0.083694|0.066135|0.078355|0.059153|0.049873|0.045904|0.038546|0.036540|0.085792|0.090692|0.065734|0.072226|0.054143|0.058352|0.056027|0.500000|
|4.034886|4.877398|6.706533|9.580025|8.928113|5.933097|4.229539|0.105056|5.685128|4.797004|7.074053|3.403040|3.284173|2.704734|2.390726|2.434551|2.837495|2.876890|1.971090|3.615829|2.379518|1.605683|1.569764|1.435614|1.352032|1.370320|1.486851|3.349657|2.816403|5.094679|9.068628|7.014269|3.274020|2.743330|4.457225|2.186218|17.566446|0.094368|0.101616|0.121099|0.112244|0.140117|0.248764|0.149227|0.095849|0.101521|0.070999|0.059102|0.076845|0.054923|0.047669|0.045757|0.038879|0.036091|0.083928|0.095167|0.068579|0.078703|0.056025|0.061941|0.057343|0.301666|0.500000|
|3.375053|4.128187|4.852909|7.701288|8.886714|7.189610|4.575475|0.113725|5.447563|4.181104|6.042980|3.821114|3.622560|2.997267|2.679107|2.756153|3.227374|3.245923|2.185284|3.945109|2.632692|1.754844|1.687205|1.531295|1.450269|1.487302|1.630020|3.714904|2.999810|7.494873|15.885637|8.993240|4.207111|3.257771|5.169140|2.442727|17.762105|0.083605|0.083457|0.098593|0.099741|0.129132|0.152209|0.109578|0.091995|0.107887|0.077418|0.065755|0.087324|0.062063|0.053255|0.048801|0.041029|0.039211|0.109171|0.125314|0.081151|0.090380|0.062750|0.067719|0.063419|0.303396|0.300756|0.500000|
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