Version2.2
2021-02-10T04:30:11Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
24-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1cc(ccc1NC(=O)C(=O)N[C@H](C)c2cccc(c2)OC(C)C)C(=O)NC C41769628
RHF
6-31G(d)
(6D,7F)
Cc1cc(ccc1NC(=O)C(=O)N[C@H](C)c2cccc(c2)OC(C)C)C(=O)NC
C01[X(C22H27N3O4)]
162
C1
489
CNC(=O)c1ccc(c(c1)C)NC(=O)C(=O)N[C@@H](c1cccc(c1)OC(C)C)C
CNC(=O)c1ccc(c(c1)C)NC(=O)C(=O)N[C@@H](c1cccc(c1)OC(C)C)C
CNC(=O)c1ccc(NC(=O)C(=O)N[C@H](C)c2cccc(OC(C)C)c2)c(C)c1
InChIKey=UMOPDEFCHHWPTN-OAHLLOKOSA-N
InChI=1S/C22H27N3O4/c1-13(2)29-18-8-6-7-16(12-18)15(4)24-21(27)22(28)25-19-10-9-17(11-14(19)3)20(26)23-5/h6-13,15H,1-5H3,(H,23,26)(H,24,27)(H,25,28)/t15-/m1/s1
InChI=1/C22H27N3O4/c1-13(2)29-18-8-6-7-16(12-18)15(4)24-21(27)22(28)25-19-10-9-17(11-14(19)3)20(26)23-5/h6-13,15H,1-5H3,(H,23,26)(H,24,27)(H,25,28)/t15-/m1/s1/f/h23-25H
Cc1cc(ccc1NC(=O)C(=O)N[C@H](C)c2cccc(c2)OC(C)C)C(=O)NC
C01[X(C22H27N3O4)]
162
C01
489
CNC(=O)c1ccc(c(c1)C)NC(=O)C(=O)N[C@@H](c1cccc(c1)OC(C)C)C
CNC(=O)[C]1[CH][CH][C]([C]([CH]1)C)NC(=O)[C]([NH][C@@H]([C]1[CH][CH][CH][C]([CH]1)OC(C)C)C)=O
CNC(=O)[C]1[CH][CH][C](NC(=O)C(=O)N[C@H](C)[C]2[CH][CH][CH][C]([CH]2)OC(C)C)[C](C)[CH]1
InChIKey=UMOPDEFCHHWPTN-OAHLLOKOSA-N
InChI=1S/C22H27N3O4/c1-13(2)29-18-8-6-7-16(12-18)15(4)24-21(27)22(28)25-19-10-9-17(11-14(19)3)20(26)23-5/h6-13,15H,1-5H3,(H,23,26)(H,24,27)(H,25,28)/t15-/m1/s1
InChI=1/C22H27N3O4/c1-13(2)29-18-8-6-7-16(12-18)15(4)24-21(27)22(28)25-19-10-9-17(11-14(19)3)20(26)23-5/h6-13,15H,1-5H3,(H,23,26)(H,24,27)(H,25,28)/t15-/m1/s1/f/h23-25H
2541.0442336624
-1311.6938268
1-A
23962.1296
106
383
489
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.08907 0.13173 0.13710 0.14419 0.15063 0.22342 0.22869 0.23459 0.23808 0.24533 0.25204 0.26211 0.26734 0.27746 0.28075 0.28419 0.29035 0.29408 0.29508 0.30482 0.30667 0.31290 0.32063 0.32205 0.32471 0.32551 0.33444 0.34049 0.34160 0.34366 0.34647 0.35513 0.36053 0.36463 0.36945 0.37554 0.37784 0.38956 0.39678 0.40080 0.40873 0.41372 0.42305 0.43878 0.44558 0.45145 0.47057 0.47957 0.48565 0.49268 0.50241 0.50908 0.52359 0.52471 0.53303 0.54621 0.57013 0.58562 0.59786 0.60926 0.62461 0.64252 0.67761 0.68187 0.69327 0.69484 0.70979 0.71531 0.72487 0.72794 0.72988 0.73378 0.73806 0.74557 0.74845 0.75742 0.76305 0.76547 0.77330 0.78088 0.78279 0.79056 0.79414 0.80096 0.81027 0.81467 0.82338 0.82755 0.83066 0.83540 0.84290 0.85162 0.85875 0.86103 0.86682 0.87226 0.87865 0.89092 0.89610 0.89987 0.90952 0.92044 0.92517 0.93094 0.93970 0.94561 0.95365 0.96470 0.96580 0.97719 0.98221 0.98657 0.99647 0.99838 1.00773 1.01339 1.02665 1.03141 1.03631 1.03876 1.05107 1.05525 1.06228 1.06813 1.07128 1.08245 1.09629 1.09809 1.11186 1.11482 1.11767 1.12774 1.13460 1.13861 1.14318 1.14423 1.14930 1.15154 1.15981 1.16621 1.17380 1.18101 1.18150 1.18681 1.18770 1.19262 1.19523 1.20341 1.20814 1.21166 1.22251 1.22389 1.22697 1.22807 1.23198 1.23545 1.24668 1.25133 1.25663 1.26095 1.27137 1.27569 1.28788 1.29165 1.31265 1.32202 1.32405 1.33848 1.35188 1.36348 1.37012 1.37248 1.38047 1.38637 1.39369 1.40324 1.41562 1.42997 1.43483 1.44295 1.46321 1.47424 1.48457 1.49962 1.51108 1.52232 1.52748 1.54138 1.55615 1.57918 1.58532 1.58872 1.60927 1.62441 1.62818 1.63806 1.64952 1.65457 1.66994 1.68295 1.68760 1.70699 1.71213 1.72109 1.73970 1.74135 1.74364 1.75344 1.76210 1.77050 1.77808 1.78186 1.78783 1.80472 1.80882 1.83749 1.84467 1.85287 1.87162 1.89416 1.92057 1.96765 1.97919 1.98808 1.99333 1.99650 2.03474 2.04285 2.04939 2.06627 2.07575 2.07964 2.09794 2.10186 2.10598 2.11390 2.12445 2.13365 2.13592 2.14097 2.14657 2.15828 2.16179 2.16891 2.17503 2.18075 2.19450 2.19744 2.20989 2.22685 2.23992 2.24830 2.25890 2.26291 2.27018 2.27439 2.28444 2.29019 2.29562 2.31138 2.32740 2.33341 2.34366 2.35882 2.36742 2.37154 2.39399 2.40032 2.40740 2.41919 2.42665 2.43115 2.43390 2.45724 2.46184 2.47277 2.47766 2.48251 2.49376 2.50029 2.51807 2.52941 2.53695 2.54944 2.56392 2.57230 2.58009 2.58810 2.59645 2.60307 2.61158 2.62028 2.63162 2.63812 2.64273 2.65423 2.65515 2.65853 2.67281 2.69686 2.71304 2.72652 2.74085 2.74723 2.76433 2.76931 2.78783 2.80337 2.81652 2.82404 2.84280 2.85070 2.85587 2.86319 2.90278 2.91999 2.93619 2.95928 2.96705 2.98463 2.98819 3.01071 3.02331 3.03197 3.04828 3.05726 3.06108 3.08243 3.09192 3.09861 3.12308 3.12952 3.14599 3.15925 3.17223 3.17884 3.19076 3.21699 3.24703 3.28779 3.31994 3.32878 3.35776 3.38521 3.39068 3.40696 3.48901 3.52373 3.59065 3.59783 3.63336 3.78130 3.84266 3.87399 4.41150 4.43902 4.44796 4.46871 4.50288 4.53575 4.54365 4.54681 4.57675 4.59010 4.60301 4.61916 4.64039 4.69051 4.69638 4.71375 4.71815 4.73159 4.80750 4.81443 4.83834 4.89740 4.95012 4.98817 5.01732 5.06372 5.21217 5.22262 5.29794
10.93862
3.8306 -2.1703 -0.3378
4.4156
|XX|YY|ZZ|XY|XZ|YZ|
-189.0475 -166.3421 -163.2884 14.8559 16.0866 -0.3147
|XX|YY|ZZ|XY|XZ|YZ|
-16.1549 6.5506 9.6043 14.8559 16.0866 -0.3147
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
285.6827 -22.7373 -8.5210 -46.9926 -166.3876 -59.6629 14.6823 -10.3560 -8.9007 -52.8588
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-30355.3982 -2241.6342 -1877.1954 1009.8099 1422.8976 98.3277 23.2170 -87.9482 9.1039 -4650.3823 -4619.8526 -703.0894 184.7955 98.8074 -22.2613
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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|
8.2916 11.7376 22.6956 33.2861 37.3663 46.2031 55.6115 64.8684 72.4448 86.7123 102.1724 115.5067 124.4351 131.8110 135.6451 178.3468 188.0957 203.9759 213.3025 228.1174 231.4554 243.8555 251.9942 270.0871 276.8493 285.9776 292.6165 314.1350 319.2359 333.9281 358.5033 378.7800 390.7824 422.1496 468.6409 470.5739 490.5437 497.4574 508.9307 520.8857 533.9658 555.8890 569.9357 594.8194 605.6829 633.5302 639.8776 652.0704 670.6142 701.3339 710.9425 754.6268 784.2618 787.5065 798.9821 831.1020 860.9924 872.6947 894.4267 903.9015 906.3506 941.5874 958.3971 964.5860 981.7407 989.2324 1009.4277 1015.5040 1022.6052 1034.2764 1049.3136 1065.6488 1082.0448 1098.2052 1102.6534 1106.4852 1108.7090 1126.0615 1140.8785 1173.8041 1193.9264 1199.4621 1220.2296 1230.2593 1251.8374 1254.7050 1256.1687 1261.4239 1275.1296 1288.7029 1297.6944 1300.0716 1318.6739 1322.8156 1327.4809 1329.5085 1399.2748 1408.5685 1425.7250 1432.1858 1449.8809 1463.6987 1499.0567 1507.7415 1515.9052 1530.7379 1563.3960 1566.3514 1566.6276 1575.7458 1575.9212 1606.0471 1614.1004 1627.6019 1632.2537 1632.9751 1633.8244 1636.0311 1639.7737 1639.8321 1645.8154 1653.6052 1655.9237 1671.5225 1672.1331 1705.8141 1717.1701 1756.1297 1791.6672 1799.8469 1805.5329 1821.9348 1936.3531 1941.2169 1972.9945 3195.2603 3211.2628 3217.2959 3217.9076 3218.5491 3231.2074 3243.5406 3270.3403 3275.5728 3285.5312 3285.9073 3288.9099 3290.3271 3294.3170 3297.6658 3299.9666 3330.4948 3358.0131 3376.4996 3377.5411 3397.8436 3403.3048 3403.6265 3460.6212 3856.0683 3866.8618 3899.5405
4.8647 3.9079 5.1985 4.5533 6.6974 4.7399 4.4736 6.0504 3.2779 4.5201 3.4818 1.4112 2.8587 4.2991 3.2116 4.5061 4.3191 2.7757 2.0393 1.1671 1.5126 2.3810 3.4237 1.6328 1.4758 2.5513 3.5825 2.7599 3.6319 3.3117 3.8292 5.0643 4.8055 3.6037 4.7262 3.1092 1.3780 3.0589 3.0518 3.1692 3.9226 4.0876 5.1979 4.8132 5.7965 2.7587 3.9568 1.7929 2.9521 5.3127 5.2569 1.1114 2.3141 4.0667 3.9793 4.7101 4.6256 4.1508 1.5607 10.3907 2.5010 4.5625 2.6145 1.6155 1.5706 3.4149 1.4228 1.8448 1.3820 1.4994 1.4048 5.1607 5.1886 1.6910 2.7539 1.3760 1.3234 3.0700 1.7695 1.5089 1.9895 2.7115 2.3770 2.5054 1.9103 2.0901 1.3644 1.9105 2.0189 2.8245 1.8136 1.5508 2.3283 1.9547 1.8695 2.2395 2.0876 2.2058 2.0053 4.3078 1.5454 1.4619 1.5386 1.3009 1.3008 1.2248 1.2584 1.3997 1.7243 1.6977 1.4149 1.1764 2.3477 1.0620 1.1948 1.0848 1.0703 1.2251 1.0435 1.0684 1.0466 1.1044 1.0610 2.1835 1.7359 1.8811 2.1031 3.4753 5.7160 3.2806 5.3066 4.4601 8.8569 9.9176 10.9356 1.0412 1.0367 1.0381 1.0358 1.0409 1.0850 1.1027 1.0911 1.1034 1.1028 1.0997 1.1004 1.1030 1.1034 1.0983 1.1031 1.1035 1.0885 1.0938 1.0916 1.0960 1.0921 1.0909 1.0935 1.0772 1.0788 1.0784
0.0002 0.0003 0.0016 0.0030 0.0055 0.0060 0.0082 0.0150 0.0101 0.0200 0.0214 0.0111 0.0261 0.0440 0.0348 0.0844 0.0900 0.0680 0.0547 0.0358 0.0477 0.0834 0.1281 0.0702 0.0666 0.1229 0.1807 0.1605 0.2181 0.2176 0.2900 0.4281 0.4324 0.3784 0.6116 0.4057 0.1954 0.4460 0.4657 0.5066 0.6590 0.7442 0.9948 1.0034 1.2529 0.6524 0.9545 0.4492 0.7822 1.5396 1.5655 0.3729 0.8386 1.4859 1.4967 1.9169 2.0203 1.8625 0.7356 5.0019 1.2105 2.3833 1.4149 0.8856 0.8919 1.9689 0.8542 1.1209 0.8515 0.9450 0.9113 3.4529 3.5793 1.2016 1.9728 0.9925 0.9585 2.2935 1.3570 1.2249 1.6709 2.2985 2.0853 2.2342 1.7638 1.9387 1.2685 1.7911 1.9341 2.7637 1.7994 1.5444 2.3854 2.0153 1.9410 2.3323 2.4082 2.5786 2.4016 5.2060 1.9141 1.8454 2.0371 1.7424 1.7612 1.6909 1.8122 2.0234 2.4934 2.4836 2.0704 1.7879 3.6038 1.6576 1.8756 1.7043 1.6834 1.9320 1.6531 1.6927 1.6702 1.7793 1.7142 3.5943 2.8597 3.2250 3.6538 6.3147 10.8108 6.2614 10.1925 8.7228 19.5659 22.0194 25.0810 6.2630 6.2989 6.3309 6.3192 6.3529 6.6742 6.8349 6.8753 6.9755 7.0142 6.9955 7.0131 7.0360 7.0554 7.0370 7.0778 7.2116 7.2315 7.3472 7.3366 7.4552 7.4529 7.4456 7.7156 9.4368 9.5039 9.6618
0.0456 1.2319 0.5046 0.3147 0.4628 1.6026 2.9508 8.5531 0.2274 1.3284 0.3117 1.0192 0.6060 0.6223 4.9581 1.7545 0.6897 3.4957 0.4470 0.8484 3.6974 1.2137 0.2091 1.4740 7.6205 7.2176 20.3630 1.6002 2.0258 1.6251 7.3120 26.0822 25.1562 2.2467 36.3302 11.0854 76.9049 9.3372 7.3803 2.1641 8.5622 17.0685 2.7406 94.3383 11.7374 19.1770 2.9402 13.0024 14.0866 3.7330 3.7167 84.2043 24.9368 15.0035 0.3780 9.0335 42.5658 42.9064 40.0119 0.2505 9.0998 26.6322 30.1504 25.5410 19.9317 0.2389 2.3571 8.0021 0.6151 1.4513 7.2150 2.2350 2.2776 5.0351 70.5736 2.8170 1.2860 0.9164 11.1058 1.1898 2.5202 5.2993 4.5103 1.5573 19.8963 22.4256 11.3531 0.4529 55.1094 2.1974 5.3346 22.5449 98.9758 44.7976 33.7663 90.1866 54.6894 397.8384 207.4121 345.5316 9.1075 12.3344 11.3006 12.2506 2.8170 25.9148 6.0224 11.4367 6.7347 23.5710 20.5636 8.7690 41.0280 2.3440 78.9215 19.0537 36.8592 23.4356 8.3478 7.9812 6.9820 30.4551 10.7412 94.3027 68.9744 1410.4484 466.2221 1.8600 58.6035 259.2356 121.1953 7.9304 720.8893 176.0885 69.7452 30.1169 19.5665 30.6291 22.9003 69.1157 14.3821 25.6517 1.2985 2.6374 62.6104 45.0427 39.0754 31.5442 54.7773 22.3493 28.3218 17.2922 9.8670 22.7564 14.9377 12.0711 1.7448 9.8144 1.6290 82.0843 84.4506 28.6052
2.7142 4.6121 0.5186 0.7186 1.9671 2.1912 1.0506 0.6524 0.8978 0.4472 0.3429 0.0652 0.5204 0.5180 1.1328 0.6732 3.9947 1.8126 0.8481 0.1711 0.4323 0.6042 2.4698 0.6376 0.0806 0.7854 0.7582 0.8953 3.2759 0.7486 2.1430 1.6898 0.3776 0.6588 1.2937 3.1725 3.2663 0.7392 0.5370 1.0660 1.9571 4.2576 6.8547 0.5991 3.1293 0.7091 1.6757 0.9181 3.2786 2.8911 4.2864 0.6764 1.6292 2.8180 1.2961 20.3513 6.6909 1.6667 2.0534 2.5040 2.8752 4.2595 7.5672 4.0822 1.1358 7.6751 0.4868 1.8610 2.9507 5.0155 2.5278 4.0451 34.3347 1.9272 7.1409 2.3648 0.6941 1.9317 11.7311 1.0357 5.6535 4.8506 19.9234 6.5406 3.6774 5.6654 4.6214 10.4377 3.0945 16.8259 2.4241 0.7427 2.9521 4.5717 2.1800 19.0160 16.4971 67.0164 81.6700 19.4856 4.8674 2.9034 5.3706 6.4424 12.5165 9.7123 1.1777 1.1880 3.6588 8.3630 1.8564 6.1825 4.0336 15.1478 12.2551 9.8355 26.4983 10.3105 18.5335 28.1221 15.6617 10.3224 3.2878 2.8910 21.9023 27.4055 10.6490 17.7595 12.1739 226.7214 33.7739 144.7064 4.5673 28.2068 102.7873 129.6424 2.5597 171.3790 112.9386 156.4746 94.8261 71.1501 40.4316 8.5705 120.4419 89.1058 58.5213 42.3292 73.2578 68.9814 65.3088 68.0005 54.4927 95.3278 71.8239 161.3363 61.8768 51.2536 49.2307 92.7686 23.5017 32.2975
0.7464 0.7497 0.7492 0.7425 0.7470 0.7435 0.6993 0.7500 0.7500 0.7447 0.5212 0.5881 0.6971 0.4320 0.7499 0.0416 0.7450 0.5248 0.7495 0.7270 0.6690 0.5547 0.7499 0.4419 0.7410 0.5359 0.4430 0.6750 0.2827 0.7332 0.3986 0.6953 0.6007 0.7186 0.2696 0.1367 0.3087 0.7498 0.5164 0.6057 0.6992 0.0926 0.2251 0.1132 0.6765 0.4810 0.7061 0.7498 0.4413 0.4581 0.2987 0.6932 0.6452 0.4752 0.3378 0.0867 0.5529 0.4304 0.6854 0.7484 0.4800 0.2356 0.4127 0.1129 0.7202 0.1586 0.7230 0.1671 0.6665 0.7390 0.6437 0.2143 0.0745 0.6959 0.7433 0.6401 0.7350 0.3903 0.1847 0.7170 0.7462 0.4405 0.2247 0.3411 0.7362 0.5565 0.6842 0.4972 0.5468 0.2715 0.2082 0.6786 0.1255 0.3268 0.5904 0.3081 0.3209 0.2855 0.1920 0.2527 0.1960 0.6848 0.1022 0.7184 0.5672 0.7373 0.6088 0.7478 0.5302 0.6619 0.6997 0.7469 0.6637 0.7226 0.6265 0.7214 0.7183 0.7222 0.7484 0.7202 0.7439 0.7213 0.7058 0.6771 0.5076 0.4908 0.3747 0.3713 0.5184 0.3619 0.7412 0.5171 0.1756 0.2218 0.2535 0.0268 0.6009 0.0287 0.0180 0.0473 0.2599 0.7500 0.5373 0.7427 0.7453 0.6041 0.6155 0.7432 0.6627 0.6305 0.5558 0.6998 0.7073 0.3367 0.3303 0.1879 0.2838 0.1904 0.2107 0.1813 0.1184 0.1842
0.8548 0.8570 0.8566 0.8522 0.8552 0.8529 0.8230 0.8571 0.8571 0.8537 0.6852 0.7406 0.8215 0.6034 0.8571 0.0799 0.8539 0.6884 0.8568 0.8419 0.8017 0.7135 0.8571 0.6130 0.8512 0.6978 0.6140 0.8060 0.4407 0.8460 0.5700 0.8203 0.7505 0.8362 0.4247 0.2405 0.4717 0.8570 0.6811 0.7544 0.8230 0.1696 0.3675 0.2033 0.8071 0.6495 0.8277 0.8570 0.6124 0.6283 0.4600 0.8188 0.7843 0.6443 0.5050 0.1596 0.7121 0.6018 0.8133 0.8561 0.6486 0.3813 0.5843 0.2029 0.8373 0.2738 0.8392 0.2863 0.7998 0.8499 0.7832 0.3530 0.1387 0.8207 0.8528 0.7806 0.8473 0.5615 0.3119 0.8352 0.8547 0.6116 0.3669 0.5087 0.8481 0.7151 0.8125 0.6642 0.7070 0.4271 0.3446 0.8086 0.2231 0.4926 0.7425 0.4711 0.4859 0.4442 0.3222 0.4035 0.3278 0.8129 0.1854 0.8361 0.7238 0.8488 0.7568 0.8557 0.6930 0.7966 0.8234 0.8551 0.7979 0.8390 0.7703 0.8382 0.8361 0.8387 0.8561 0.8373 0.8532 0.8381 0.8275 0.8075 0.6734 0.6584 0.5452 0.5415 0.6828 0.5315 0.8514 0.6817 0.2987 0.3631 0.4045 0.0522 0.7507 0.0559 0.0354 0.0903 0.4125 0.8571 0.6990 0.8524 0.8541 0.7532 0.7620 0.8527 0.7971 0.7734 0.7145 0.8234 0.8286 0.5038 0.4965 0.3163 0.4421 0.3198 0.3480 0.3070 0.2117 0.3110
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
6 6 6 6 6 6 6 7 6 8 6 8 7 6 1 6 6 6 6 6 6 6 8 6 6 6 6 8 7 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
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 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
5070.1040 40357.1128 40753.9654
0.99998 -0.00018 0.00555 0.00038 0.99938 -0.03512 -0.00554 0.03512 0.99937
1
0.01708 0.00215 0.00213
0.35596 0.04472 0.04428
11.93 16.89 32.65 47.89 53.76 66.48 80.01 93.33 104.23 124.76 147.00 166.19 179.03 189.65 195.16 256.60 270.63 293.48 306.89 328.21 333.01 350.85 362.56 388.60 398.32 411.46 421.01 451.97 459.31 480.45 515.81 544.98 562.25 607.38 674.27 677.05 705.78 715.73 732.24 749.44 768.26 799.80 820.01 855.81 871.44 911.51 920.64 938.18 964.86 1009.06 1022.89 1085.74 1128.38 1133.05 1149.56 1195.77 1238.78 1255.61 1286.88 1300.51 1304.04 1354.73 1378.92 1387.82 1412.51 1423.28 1452.34 1461.08 1471.30 1488.09 1509.73 1533.23 1556.82 1580.07 1586.47 1591.99 1595.18 1620.15 1641.47 1688.84 1717.79 1725.76 1755.64 1770.07 1801.11 1805.24 1807.35 1814.91 1834.63 1854.16 1867.09 1870.51 1897.28 1903.24 1909.95 1912.87 2013.24 2026.62 2051.30 2060.60 2086.06 2105.94 2156.81 2169.30 2181.05 2202.39 2249.38 2253.63 2254.03 2267.15 2267.40 2310.74 2322.33 2341.76 2348.45 2349.49 2350.71 2353.88 2359.27 2359.35 2367.96 2379.17 2382.50 2404.95 2405.83 2454.29 2470.62 2526.68 2577.81 2589.58 2597.76 2621.36 2785.98 2792.98 2838.70 4597.27 4620.29 4628.97 4629.85 4630.77 4648.99 4666.73 4705.29 4712.82 4727.15 4727.69 4732.01 4734.05 4739.79 4744.61 4747.92 4791.84 4831.43 4858.03 4859.53 4888.74 4896.60 4897.06 4979.06 5548.02 5563.55 5610.57
0.500048
0.527999
0.528943
0.436495
-1311.193779
-1311.165828
-1311.164884
-1311.257332
3.100721D-04
MUNgauss
RevisionA2.1
retrievium
10-Feb-2021
DUDE Cc1cc(ccc1NC(=O)C(=O)N[C@H](C)c2cccc(c2)OC(C)C)C(=O)NC C41769628
RHF
6-31G(d)
(6D,10F)
C1
397.200157
|X|Y|Z|
38.458380 41.308932 144.140977
61.179718
17
|36.858105|
|12.593288|36.858105|
|7.593680|13.788724|36.858105|
|5.007902|7.854230|13.704260|36.858105|
|4.431682|6.837633|7.987849|13.757250|36.858105|
|4.989085|7.865406|6.903540|7.908801|13.763447|36.858105|
|7.481835|13.575810|7.968872|6.837867|7.940592|13.719662|36.858105|
|6.695448|7.931815|5.203997|4.544322|5.145693|7.785195|13.542596|53.358707|
|4.573865|5.156647|3.915576|3.686365|4.348909|6.349862|7.667590|19.316397|36.858105|
|3.731718|4.379867|3.583138|3.588893|4.470600|6.511652|6.397700|11.338658|15.881286|73.516695|
|4.012206|4.028486|3.156803|2.912538|3.244064|4.228660|5.059402|10.878212|12.354921|14.187056|36.858105|
|4.420382|4.075382|3.149712|2.806167|3.000739|3.770679|4.724832|9.783121|7.964826|9.803597|15.802473|73.516695|
|3.141485|3.203837|2.645346|2.518574|2.829407|3.561104|3.925141|7.303291|7.950267|12.640900|14.361401|14.984117|53.358707|
|2.691558|2.655217|2.245588|2.129885|2.332211|2.807880|3.077007|5.370477|5.015796|8.187701|7.777040|11.901973|17.734456|36.858105|
|2.789180|2.679633|2.253339|2.106710|2.270637|2.712228|3.037470|5.310824|4.701925|7.360911|7.371265|13.088902|12.649035|17.618451|0.500000|
|2.541337|2.475408|2.114104|1.999128|2.163558|2.560547|2.804329|4.766173|4.204090|6.865803|5.968382|10.134374|10.495720|12.442537|0.248460|36.858105|
|2.279610|2.291026|1.991050|1.926583|2.120661|2.501077|2.638418|4.369112|4.003022|7.089392|5.202124|7.975848|10.653594|12.533089|0.248587|7.493365|36.858105|
|2.095531|2.149289|1.897572|1.868273|2.079415|2.432699|2.490143|4.008543|3.677186|6.902865|4.367353|6.566035|8.541699|7.528607|0.155708|6.081679|13.749080|36.858105|
|1.845429|1.898858|1.706337|1.695498|1.879191|2.152571|2.169214|3.384686|2.999297|5.697750|3.381174|5.252327|6.004898|5.011348|0.116915|4.306494|7.945803|13.720042|36.858105|
|1.754709|1.788301|1.613359|1.596131|1.750198|1.984932|2.014164|3.120754|2.700942|5.026099|3.052557|4.882882|5.200615|4.431124|0.111490|3.735752|6.854223|7.918602|13.827569|36.858105|
|1.857520|1.866165|1.668519|1.630838|1.773065|2.019627|2.088418|3.279045|2.819119|5.089695|3.296033|5.382305|5.574935|5.015862|0.134298|3.999043|7.891164|6.843395|7.945107|13.681988|36.858105|
|2.115252|2.104269|1.847523|1.784270|1.940030|2.247953|2.372751|3.841666|3.365228|5.904473|4.197945|6.838264|7.447715|7.580348|0.207268|5.302450|13.681526|7.929468|6.897833|7.932492|13.720255|36.858105|
|1.714382|1.712210|1.545433|1.509559|1.624829|1.824583|1.886192|2.911970|2.434477|4.361931|2.784289|4.671414|4.459258|3.855647|0.108595|3.219198|5.178676|4.615944|5.310454|8.228692|14.146799|7.846272|73.516695|
|1.743283|1.717310|1.547279|1.497251|1.594108|1.783501|1.867596|2.882663|2.362547|4.141211|2.720398|4.698433|4.200912|3.618555|0.108029|3.030347|4.424856|3.741509|3.953343|5.215030|7.851041|6.535789|23.899908|36.858105|
|1.855375|1.834852|1.652310|1.599057|1.703188|1.906728|1.997056|3.070490|2.502222|4.383246|2.828336|4.867570|4.262886|3.477284|0.105419|2.826557|4.064467|3.433643|3.532861|4.391360|6.039101|5.611242|13.993698|12.498742|36.858105|
|1.540028|1.514974|1.381516|1.340743|1.417154|1.563351|1.627510|2.468605|1.987870|3.495913|2.239458|3.907204|3.382024|2.846627|0.083742|2.508912|3.347434|2.994991|3.231382|4.135309|5.273445|4.409966|14.456830|12.532580|7.538883|36.858105|
|3.828458|5.054980|7.699928|12.706187|7.489048|5.002762|4.447056|4.557909|2.861672|5.030508|2.369436|4.094705|2.864342|1.824704|0.050217|1.729422|1.676567|1.637136|1.506859|1.427459|1.452406|1.569088|2.412940|1.347881|1.435698|1.220635|36.858105|
|3.711467|4.548348|6.766003|8.065542|5.296459|4.010011|3.819421|4.079019|2.559836|4.428756|2.180487|3.834703|2.638131|1.705163|0.047179|1.633433|1.562939|1.521209|1.402247|1.333136|1.360137|1.468794|2.269496|1.273363|1.350456|1.159289|15.840130|73.516695|
|3.101547|3.945392|5.217637|7.841260|6.540224|4.447391|3.755669|4.014168|2.625786|4.753779|2.184469|3.723652|2.697036|1.725145|0.047238|1.627575|1.610883|1.588101|1.477078|1.401063|1.415669|1.513585|2.358779|1.311609|1.399619|1.192086|14.046028|15.124557|53.358707|
|2.588387|3.102308|3.909577|5.036419|4.373055|3.324590|2.933582|3.287283|2.189232|3.957029|1.874415|3.221036|2.344462|1.525439|0.041872|1.448828|1.436678|1.420067|1.333109|1.271544|1.282634|1.360380|2.152923|1.199265|1.276150|1.099494|7.826814|12.369797|17.913638|36.858105|
|17.526634|8.788334|5.888144|4.280840|3.953922|4.544357|6.612673|9.100148|4.702158|6.692330|4.295133|8.682468|4.520202|2.862431|0.084328|2.639607|2.414075|2.179109|1.917789|1.841698|1.976059|2.268288|3.254098|1.881374|2.024579|1.651189|3.368937|5.744503|3.855642|2.394958|0.500000|
|17.525933|8.789175|5.896627|4.280247|3.955985|4.547986|6.608465|9.084963|4.677746|6.652739|4.278832|8.677148|4.499716|2.848912|0.081664|2.760977|2.363563|2.169618|1.890767|1.784556|1.886789|2.165380|3.074952|1.752586|1.840025|1.546919|3.370047|5.865692|3.789290|2.357618|0.301456|0.500000|
|17.606275|8.887426|7.363022|4.790353|3.992138|4.172663|5.553518|6.632037|3.636612|5.510312|3.275725|6.375260|3.633824|2.347739|0.067664|2.242609|2.024791|1.873971|1.671329|1.599252|1.689096|1.900653|2.799295|1.607169|1.707873|1.435449|3.900658|7.058386|4.225646|2.641335|0.302681|0.302875|0.500000|
|7.059295|8.949970|17.748125|8.986521|5.686977|4.970528|5.655119|5.727920|3.286667|5.346707|2.779760|5.037986|3.211419|2.049449|0.057576|1.948610|1.825066|1.735724|1.571213|1.495637|1.550750|1.709553|2.573617|1.457914|1.553556|1.311515|7.263035|13.560235|6.614343|3.876351|0.152966|0.153531|0.227826|0.500000|
|3.545687|4.935029|5.654420|8.884543|17.725245|9.001391|5.666769|5.686571|3.788244|7.251480|2.902757|4.726267|3.560661|2.179538|0.058474|2.027667|2.020070|2.011294|1.839209|1.709677|1.713560|1.851722|2.797013|1.533203|1.634421|1.369976|6.835835|8.613569|9.745880|4.741807|0.090046|0.090251|0.090783|0.124545|0.500000|
|4.072308|5.619693|4.976459|5.644775|8.936746|17.826353|8.926446|9.655206|6.995204|15.109637|4.471448|6.727534|5.324254|3.008726|0.078986|2.710221|2.717172|2.690181|2.371880|2.157737|2.169228|2.407484|3.445866|1.869771|1.994168|1.629863|4.077111|5.957787|5.250382|2.995134|0.107026|0.107199|0.095948|0.107969|0.217776|0.500000|
|7.923174|7.492984|4.864106|4.036734|4.266384|5.733295|9.215142|26.012298|9.717123|10.941866|8.105178|15.882002|7.081886|4.024960|0.114727|3.628558|3.181898|2.848396|2.401342|2.238914|2.388502|2.830863|3.794712|2.142380|2.273405|1.835648|3.082135|5.050687|3.662717|2.247936|0.234366|0.235845|0.152066|0.114792|0.097996|0.144174|0.500000|
|2.939090|3.105873|2.613480|2.550984|2.934661|3.711109|3.888078|6.904034|7.805599|15.092820|9.586693|10.892745|26.019302|8.885858|0.183548|6.115495|7.420436|6.923693|4.853681|4.033003|4.116898|5.186345|5.798616|2.989000|3.052031|2.423403|2.134687|3.460450|2.770673|1.764814|0.085077|0.084526|0.069964|0.064260|0.076596|0.118088|0.128792|0.500000|
|2.813440|2.682337|2.260043|2.103570|2.252624|2.673729|3.004922|5.186880|4.415551|6.874734|6.414731|12.024047|9.548659|8.834580|0.216752|17.586881|5.486801|4.606605|3.486569|3.106855|3.336763|4.279888|4.971743|2.707024|2.580608|2.279239|1.809217|3.054341|2.290907|1.494039|0.080810|0.086988|0.068504|0.057996|0.057964|0.077219|0.113302|0.150883|0.500000|
|2.280503|2.200671|1.906392|1.804167|1.931951|2.243242|2.440836|4.031983|3.430429|5.675630|4.594632|8.166454|7.616160|8.823725|0.213834|17.562267|6.862399|5.562701|4.209987|3.792383|4.134960|5.396139|5.998921|3.194653|2.874528|2.667866|1.581112|2.671694|2.033014|1.341696|0.066045|0.068375|0.056766|0.049343|0.050576|0.065413|0.085816|0.131032|0.300624|0.500000|
|2.405245|2.393435|2.068008|1.982974|2.167706|2.558327|2.736731|4.554813|4.062461|6.939063|5.295965|8.493951|9.420661|8.766122|0.173958|17.573118|6.743183|6.555604|4.555283|3.732434|3.761984|4.678435|5.363107|2.766457|2.581052|2.330443|1.721133|2.881904|2.216913|1.450593|0.068202|0.072465|0.059220|0.052765|0.056994|0.076298|0.093610|0.170741|0.300641|0.301037|0.500000|
|2.151173|2.227798|1.966294|1.945187|2.182419|2.567729|2.606722|4.193480|3.896706|7.466768|4.517438|6.651562|8.800774|6.938763|0.140061|6.332259|8.881980|17.710837|8.917977|5.645683|4.936265|5.630562|6.510629|3.096489|2.903128|2.563972|1.698622|2.801009|2.239572|1.466169|0.061296|0.062380|0.053278|0.049728|0.058781|0.079697|0.081817|0.208051|0.135004|0.151169|0.216226|0.500000|
|1.734442|1.799356|1.633891|1.638525|1.821373|2.066159|2.051697|3.145430|2.757639|5.326710|3.003302|4.680037|5.151977|4.083822|0.096508|3.713886|5.650782|8.916122|17.714301|8.969804|5.653041|4.964641|7.631098|3.312973|3.011370|2.835877|1.466129|2.424641|1.968048|1.309842|0.049608|0.049330|0.043861|0.041827|0.050001|0.063522|0.061530|0.117473|0.085935|0.100466|0.112834|0.215635|0.500000|
|1.606835|1.640849|1.496143|1.487768|1.625572|1.820272|1.832438|2.791528|2.373711|4.433477|2.617534|4.238414|4.301337|3.545703|0.091327|3.102135|4.944187|5.625243|8.884808|17.739960|8.957222|5.658657|13.553446|4.866217|4.100925|4.171429|1.342698|2.233353|1.804114|1.210764|0.046705|0.045205|0.040993|0.038696|0.044397|0.054774|0.055573|0.092709|0.073653|0.088025|0.086723|0.123928|0.214472|0.500000|
|2.199969|2.150954|1.878056|1.792854|1.927674|2.228933|2.394067|3.896386|3.331634|5.658022|4.240081|7.248642|7.043219|7.111252|0.233798|5.031321|8.954302|5.659601|4.968988|5.636398|8.883087|17.767321|12.460373|7.207621|6.391564|4.664172|1.575600|2.632989|2.056777|1.359001|0.066457|0.062450|0.054948|0.048516|0.050693|0.065304|0.081392|0.129452|0.118638|0.144521|0.117646|0.124205|0.107791|0.124255|0.500000|
|1.821233|1.772950|1.585470|1.521042|1.612385|1.811979|1.921236|2.999124|2.451741|4.222980|2.900621|5.107734|4.470602|4.016052|0.124275|3.382060|4.764677|3.832224|3.853133|4.813660|7.269683|7.173859|16.531029|17.566447|8.844037|8.941199|1.364351|2.299096|1.794547|1.203303|0.054766|0.051252|0.046536|0.041563|0.042806|0.052487|0.062687|0.085964|0.083810|0.101450|0.083538|0.088438|0.089025|0.119774|0.249642|0.500000|
|1.848235|1.806778|1.629923|1.566401|1.650847|1.836020|1.939329|2.965109|2.367022|4.086925|2.668513|4.704011|3.901608|3.156975|0.097833|2.623590|3.497433|2.958556|2.979715|3.549645|4.628731|4.568804|10.092210|8.833376|17.551382|6.817144|1.411478|2.372080|1.866743|1.254529|0.056400|0.050758|0.047549|0.042856|0.043828|0.052727|0.061648|0.076508|0.067899|0.074402|0.066092|0.071228|0.071926|0.092962|0.150014|0.212807|0.500000|
|2.055933|2.041629|1.818833|1.756945|1.884954|2.138559|2.250450|3.512007|2.907715|5.079940|3.322745|5.634574|5.056034|4.068977|0.124745|3.149297|4.752363|3.866278|3.839097|4.620269|6.436299|6.618918|12.525720|8.765120|17.583069|5.481784|1.560734|2.595286|2.065114|1.372065|0.062736|0.056507|0.052019|0.047139|0.049996|0.062434|0.071974|0.100312|0.079625|0.086951|0.079186|0.090064|0.089320|0.114480|0.214844|0.209828|0.301340|0.500000|
|1.744363|1.744203|1.587046|1.550571|1.656142|1.838903|1.899170|2.875411|2.337182|4.164857|2.567777|4.367020|3.856279|3.053299|0.089808|2.524751|3.587656|3.187662|3.391396|4.245227|5.374615|4.678044|12.622847|8.855821|17.562282|6.923854|1.400978|2.337742|1.873679|1.259836|0.052526|0.047795|0.044809|0.041455|0.044495|0.053630|0.058495|0.078474|0.064227|0.070748|0.065371|0.075691|0.082158|0.115464|0.136831|0.173558|0.300520|0.301556|0.500000|
|1.477047|1.451207|1.325014|1.286281|1.358689|1.496802|1.557163|2.361284|1.901915|3.346421|2.150116|3.758636|3.263463|2.785376|0.080943|2.522688|3.284729|2.987492|3.252352|4.143557|5.090926|4.229464|13.100873|8.848688|5.496725|17.580257|1.173293|1.985842|1.558352|1.057811|0.043719|0.041472|0.038299|0.034988|0.036533|0.043365|0.048830|0.064876|0.063315|0.075861|0.065469|0.071298|0.079891|0.117549|0.120963|0.215668|0.140002|0.123007|0.141266|0.500000|
|1.526651|1.490278|1.360946|1.314537|1.379382|1.515134|1.586204|2.397092|1.905263|3.319238|2.141969|3.792704|3.170331|2.643691|0.079126|2.349984|2.989311|2.651340|2.783439|3.403373|4.238757|3.819153|10.266294|8.843423|6.859416|17.556544|1.199937|2.033290|1.591494|1.081021|0.045656|0.042505|0.039709|0.036061|0.036934|0.043540|0.049852|0.062534|0.060298|0.069326|0.060216|0.064195|0.068605|0.094060|0.116496|0.213273|0.203098|0.139882|0.171062|0.300410|0.500000|
|1.472618|1.460792|1.340934|1.310224|1.388251|1.523762|1.571357|2.361106|1.900455|3.380094|2.101784|3.630247|3.167575|2.600806|0.075226|2.293100|3.070153|2.834314|3.133603|4.033103|4.832882|3.917201|13.045374|8.850866|6.859270|17.566718|1.197690|2.018317|1.601243|1.087799|0.043709|0.040893|0.038215|0.035343|0.037482|0.044259|0.048384|0.064035|0.058031|0.066763|0.060053|0.067883|0.077822|0.118301|0.110899|0.174358|0.167636|0.140676|0.206797|0.301014|0.300416|0.500000|
|3.055816|3.932898|4.947843|7.444286|7.255055|4.858683|3.921089|4.191932|2.780571|5.122832|2.283366|3.843695|2.832823|1.798760|0.049132|1.679303|1.689685|1.669497|1.555809|1.475474|1.488284|1.588127|2.476427|1.373280|1.472997|1.244097|9.420074|10.956918|26.111203|9.072563|0.078976|0.076003|0.083094|0.122628|0.241013|0.119220|0.076847|0.059919|0.047933|0.042708|0.046712|0.047967|0.042309|0.038771|0.043919|0.038192|0.039956|0.044517|0.040376|0.033097|0.033818|0.034191|0.500000|
|2.325610|2.764620|3.341133|4.240045|3.975977|3.100432|2.694869|3.075376|2.088952|3.830622|1.793695|3.058672|2.269838|1.480200|0.040472|1.403608|1.406875|1.399862|1.322460|1.261327|1.265651|1.333836|2.126724|1.180067|1.255329|1.084265|5.759869|8.970915|12.549580|17.601967|0.060508|0.059433|0.065085|0.090236|0.125103|0.079876|0.058156|0.047799|0.039948|0.036168|0.039190|0.040144|0.036255|0.033485|0.036855|0.032756|0.034180|0.037419|0.034588|0.028981|0.029551|0.029905|0.228161|0.500000|
|2.549768|2.987946|3.749580|4.556036|3.869501|3.049179|2.772636|3.141592|2.084693|3.730653|1.805349|3.128046|2.255054|1.476778|0.040814|1.398914|1.391920|1.367647|1.286849|1.235440|1.252530|1.327527|2.113523|1.183887|1.264461|1.088085|6.735398|11.616315|12.281474|17.554139|0.066243|0.063896|0.073312|0.106599|0.111855|0.076161|0.060365|0.046892|0.040087|0.036131|0.038685|0.038990|0.035010|0.032721|0.037019|0.032992|0.034693|0.037686|0.034687|0.029023|0.029823|0.029907|0.198776|0.299691|0.500000|
|2.510463|2.962715|3.723299|4.632195|3.976009|3.089368|2.772589|3.133824|2.085159|3.748129|1.800489|3.110345|2.252806|1.472991|0.040380|1.412697|1.383064|1.369231|1.283694|1.221684|1.230735|1.306236|2.064373|1.149341|1.215505|1.056147|7.121280|12.942246|12.490070|17.644180|0.063798|0.064388|0.071824|0.104839|0.117700|0.077449|0.059992|0.046939|0.040611|0.036392|0.039381|0.039402|0.035097|0.032316|0.036235|0.032125|0.033208|0.036205|0.033257|0.028321|0.028852|0.028974|0.181163|0.300701|0.301568|0.500000|
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