Version2.1
2020-08-14T22:23:26Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
12-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1ccc(cc1)OCCCCSc2[nH]c(=O)c3c4c(sc3n2)C[C@@H](CC4)C C05237663
RHF
6-31G(d)
(6D,7F)
Cc1ccc(cc1)OCCCCSc2[nH]c(=O)c3c4c(sc3n2)C[C@@H](CC4)C
C01[X(C22H26N2O2S2)]
156
C1
480
C[C@@H]1CCc2c(C1)sc1c2c(=O)[nH]c(n1)SCCCCOc1ccc(cc1)C
C[C@@H]1CCc2c(C1)sc1c2c(=O)[nH]c(n1)SCCCCOc1ccc(cc1)C
C[C@@H]1CCc2c(C1)sc3N=C(NC(=O)c23)SCCCCOc4ccc(C)cc4
InChIKey=WKMRDJYVZNFOBR-OAHLLOKOSA-N
InChI=1S/C22H26N2O2S2/c1-14-5-8-16(9-6-14)26-11-3-4-12-27-22-23-20(25)19-17-10-7-15(2)13-18(17)28-21(19)24-22/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H,23,24,25)/t15-/m1/s1
InChI=1/C22H26N2O2S2/c1-14-5-8-16(9-6-14)26-11-3-4-12-27-22-23-20(25)19-17-10-7-15(2)13-18(17)28-21(19)24-22/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H,23,24,25)/t15-/m1/s1/f/h23H
Cc1ccc(cc1)OCCCCSc2[nH]c(=O)c3c4c(sc3n2)C[C@@H](CC4)C
C01[X(C22H26N2O2S2)]
156
C01
480
C[C@@H]1CCc2c(C1)sc1c2c(=O)[nH]c(n1)SCCCCOc1ccc(cc1)C
C[C@@H]1CC[C]2=C(C1)S[C]1[C]2C(=O)N[C]([N]1)SCCCCO[C]1[CH][CH][C]([CH][CH]1)C
C[C]1[CH][CH][C]([CH][CH]1)OCCCCS[C]2[N][C]3SC4=C(CC[C@@H](C)C4)[C]3C(=O)N2
InChIKey=WKMRDJYVZNFOBR-OAHLLOKOSA-N
InChI=1S/C22H26N2O2S2/c1-14-5-8-16(9-6-14)26-11-3-4-12-27-22-23-20(25)19-17-10-7-15(2)13-18(17)28-21(19)24-22/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H,23,24,25)/t15-/m1/s1
InChI=1/C22H26N2O2S2/c1-14-5-8-16(9-6-14)26-11-3-4-12-27-22-23-20(25)19-17-10-7-15(2)13-18(17)28-21(19)24-22/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H,23,24,25)/t15-/m1/s1/f/h23H
2613.6504520153
-1901.9311482
1-A
31407.2240
110
370
480
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-91.97336 -91.97097 -20.58732 -20.53552 -15.63518 -15.57782 -11.37993 -11.36961 -11.31732 -11.29358 -11.28986 -11.27537 -11.25822 -11.24934 -11.24188 -11.23959 -11.23659 -11.23460 -11.23110 -11.23036 -11.23022 -11.22918 -11.22564 -11.22245 -11.22132 -11.21981 -11.21798 -11.21378 -8.98478 -8.98131 -6.66787 -6.66606 -6.66430 -6.66383 -6.66288 -6.66118 -1.41757 -1.41192 -1.33992 -1.23290 -1.18105 -1.15335 -1.12246 -1.10795 -1.06814 -1.04168 -1.03752 -1.01882 -1.01464 -0.98019 -0.97441 -0.93418 -0.91815 -0.88894 -0.86155 -0.85503 -0.84552 -0.82406 -0.81613 -0.79099 -0.78665 -0.76453 -0.73365 -0.72350 -0.69491 -0.69414 -0.66399 -0.65615 -0.65580 -0.64440 -0.64171 -0.64051 -0.62057 -0.60930 -0.60526 -0.59973 -0.59216 -0.58670 -0.58415 -0.57966 -0.57209 -0.56957 -0.55906 -0.55163 -0.54669 -0.53993 -0.52736 -0.52635 -0.52072 -0.51940 -0.51739 -0.50145 -0.49947 -0.49468 -0.49319 -0.49220 -0.47496 -0.46929 -0.46530 -0.45823 -0.45477 -0.44350 -0.43702 -0.42768 -0.41526 -0.38490 -0.34741 -0.33633 -0.29998 -0.29447
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.10008 0.14379 0.15342 0.15677 0.16365 0.17601 0.19266 0.21568 0.22934 0.23388 0.24261 0.24897 0.25831 0.26230 0.26441 0.26839 0.26964 0.27824 0.28554 0.29296 0.30009 0.30384 0.30952 0.31146 0.31686 0.31826 0.32354 0.32516 0.32991 0.33248 0.33425 0.34021 0.34280 0.34819 0.35042 0.35179 0.36101 0.37569 0.38280 0.39191 0.39957 0.40534 0.40872 0.41143 0.41881 0.42758 0.43555 0.43981 0.44517 0.46555 0.46935 0.48571 0.48972 0.49593 0.50070 0.51589 0.51909 0.53327 0.54264 0.54416 0.54513 0.56616 0.56910 0.58032 0.59516 0.61843 0.63137 0.66327 0.67877 0.69072 0.69565 0.70208 0.71375 0.71635 0.72293 0.72634 0.73103 0.73730 0.73744 0.74180 0.75438 0.75520 0.76622 0.77030 0.77427 0.78716 0.79191 0.80018 0.81965 0.82428 0.82575 0.82879 0.83344 0.83928 0.84607 0.84924 0.85245 0.85749 0.86084 0.88830 0.89154 0.89720 0.89910 0.91102 0.92250 0.92747 0.93043 0.93751 0.94558 0.95560 0.95734 0.95979 0.97255 0.98626 0.98873 0.99402 1.00583 1.00801 1.01661 1.02061 1.02144 1.03129 1.03858 1.05179 1.05935 1.06205 1.06551 1.07623 1.08777 1.09784 1.10500 1.11665 1.12046 1.12642 1.12867 1.13234 1.13570 1.13986 1.14533 1.15443 1.15695 1.15752 1.15913 1.16571 1.16725 1.17029 1.17454 1.17656 1.18220 1.18482 1.19491 1.20062 1.20204 1.20452 1.20789 1.21405 1.22142 1.22525 1.23204 1.23390 1.23841 1.24646 1.25005 1.25415 1.26119 1.26204 1.27260 1.28193 1.28689 1.29740 1.30137 1.30811 1.32321 1.32564 1.34414 1.34646 1.35871 1.37406 1.37751 1.40715 1.41316 1.43298 1.43505 1.43651 1.45065 1.45587 1.46524 1.47715 1.50257 1.52002 1.52811 1.53140 1.56516 1.57055 1.58381 1.59143 1.59894 1.63810 1.64641 1.65256 1.67381 1.68377 1.68902 1.71047 1.71474 1.71847 1.72507 1.73777 1.73795 1.74033 1.74387 1.76961 1.77513 1.77713 1.79111 1.79366 1.80034 1.80693 1.84255 1.84964 1.86297 1.88750 1.91574 1.96821 1.97165 2.01776 2.02014 2.04374 2.04625 2.04948 2.05898 2.06748 2.07857 2.08755 2.10209 2.11557 2.13648 2.14457 2.14942 2.15402 2.16550 2.17838 2.18545 2.18914 2.20258 2.20303 2.20625 2.21823 2.22901 2.24466 2.25217 2.25657 2.26571 2.26874 2.28040 2.29450 2.29812 2.31556 2.31965 2.32449 2.33431 2.33659 2.34729 2.35057 2.37612 2.38320 2.39428 2.41604 2.41901 2.45153 2.45442 2.46376 2.47324 2.48127 2.48511 2.50423 2.50987 2.51299 2.52858 2.54019 2.55117 2.57198 2.57658 2.57720 2.60091 2.60572 2.60715 2.61068 2.63191 2.64266 2.64945 2.65336 2.66104 2.68430 2.68785 2.69101 2.70249 2.73133 2.76318 2.76885 2.76974 2.77916 2.78968 2.80103 2.81020 2.83984 2.87187 2.88786 2.89070 2.92363 2.92876 2.94871 2.95679 2.97623 2.99472 2.99739 3.02693 3.03631 3.04336 3.04743 3.05287 3.05879 3.09120 3.10612 3.13723 3.14272 3.14676 3.16681 3.18322 3.19739 3.24043 3.24803 3.34227 3.34933 3.37037 3.41572 3.41839 3.42608 3.62076 3.69539 3.80599 3.85214 4.32440 4.36593 4.42483 4.45132 4.51614 4.54190 4.54962 4.56823 4.57366 4.60528 4.63144 4.65525 4.66986 4.68933 4.69905 4.72588 4.74631 4.76249 4.76699 4.82506 4.89679 4.92838 4.94756 4.96902 5.00397 5.08066 5.21252 5.24091
10.73617
-2.1651 -0.3765 -0.0450
2.1981
|XX|YY|ZZ|XY|XZ|YZ|
-169.8451 -182.1585 -185.1255 -20.5857 -0.2480 0.1775
|XX|YY|ZZ|XY|XZ|YZ|
9.1979 -3.1154 -6.0825 -20.5857 -0.2480 0.1775
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-104.4845 -19.6712 0.1186 -70.1114 -89.3449 -4.4766 25.0012 5.4309 -0.3564 2.6778
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-37453.5260 -2969.7949 -274.8281 -488.6243 -53.8207 -51.9093 5.6143 1.8544 -1.9525 -7151.2844 -7008.4932 -556.6901 2.9956 -3.3173 8.8323
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414.14357
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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
10.3405 17.6410 18.0423 25.9580 47.6577 54.7393 59.3527 78.7025 90.0752 93.4941 120.7791 123.4483 145.5434 156.9015 162.1044 172.6907 182.1388 191.1962 201.1088 236.7277 255.5322 277.1658 278.8171 291.1741 321.0115 343.3082 370.6509 379.5580 394.6798 405.9259 427.4374 457.9473 464.5436 476.2637 490.7739 520.5997 538.2538 575.7071 589.6237 603.5464 608.0528 638.9667 662.4654 681.6018 701.4284 703.2192 720.9052 778.3151 783.2117 802.8580 810.2012 832.8148 859.2254 869.2424 871.4369 884.7403 916.8852 923.4179 935.5350 938.1792 971.2636 1011.9302 1012.4424 1028.2595 1044.6820 1056.9817 1069.2791 1087.0769 1092.7538 1099.8033 1110.2713 1113.2736 1124.5285 1128.8507 1174.4250 1174.9006 1192.4344 1196.8525 1198.2100 1205.1716 1228.9649 1239.4868 1259.7590 1288.2370 1293.3089 1293.9061 1305.0815 1310.9216 1319.1841 1339.0323 1369.9145 1373.4748 1396.3489 1397.1060 1419.4569 1421.5836 1451.8894 1454.2515 1455.4543 1456.5047 1463.8787 1468.3718 1496.0087 1523.0142 1545.3151 1549.8289 1558.5693 1566.5747 1568.8242 1577.3307 1594.4574 1625.4315 1626.0332 1629.8597 1631.8329 1634.7483 1641.1142 1643.5223 1644.0531 1644.1559 1647.0164 1652.3666 1677.7273 1687.6282 1698.0277 1766.7584 1780.7664 1790.8717 1827.6444 1964.8379 3179.2161 3184.9846 3192.0109 3192.6882 3198.5577 3199.4642 3204.6106 3205.7169 3220.6697 3226.1166 3229.0674 3234.1428 3237.5087 3249.1613 3256.2119 3262.7995 3269.9219 3275.5402 3275.8921 3280.0045 3339.5617 3351.3350 3356.0779 3390.2700 3400.9248 3839.9373
4.8777 5.5563 3.6289 5.4356 4.8677 1.0928 5.2901 4.0534 2.1596 3.2053 5.9443 3.6175 2.4964 5.7105 2.1983 6.5565 3.5206 4.9633 3.8615 3.9428 1.0866 3.9727 3.8521 3.0540 6.0041 3.6471 4.2711 3.9473 4.6714 5.0872 4.2523 4.5261 3.0226 3.2079 4.1659 4.9570 4.9768 2.4907 4.9235 5.3458 5.5285 5.2647 1.9578 7.7695 4.7106 6.7774 4.5305 3.1802 2.9671 1.0820 5.1752 5.5003 2.4766 1.1609 5.0543 3.4498 6.1679 1.3879 1.3855 5.7962 1.6361 1.2239 1.9018 3.7950 1.3890 1.3286 2.8049 1.6617 1.3296 3.5986 2.3005 2.6223 2.6745 5.9750 3.1860 1.5017 2.8393 1.2040 2.1959 3.6844 1.8514 3.6154 1.4666 1.4931 3.2673 2.5239 1.2029 3.6143 1.4136 2.9279 1.3250 1.2491 1.2293 1.4536 3.6145 3.0742 1.0708 1.3410 1.3014 1.0977 1.3220 1.4532 2.8381 1.4620 1.4418 1.7206 2.3353 1.3480 1.2614 2.4562 1.5298 1.1286 1.1010 2.2171 1.0449 1.2399 1.0885 1.0676 1.0968 1.0536 1.0926 1.1038 1.1936 5.6113 2.1841 6.7389 5.8756 8.6175 5.5840 9.2487 1.0798 1.0666 1.0573 1.0562 1.0499 1.0379 1.0602 1.0728 1.0603 1.0986 1.1078 1.1062 1.0983 1.1026 1.1024 1.1024 1.1078 1.0938 1.1017 1.0584 1.1106 1.0904 1.0906 1.0948 1.0930 1.0793
0.0003 0.0010 0.0007 0.0022 0.0065 0.0019 0.0110 0.0148 0.0103 0.0165 0.0511 0.0325 0.0312 0.0828 0.0340 0.1152 0.0688 0.1069 0.0920 0.1302 0.0418 0.1798 0.1764 0.1526 0.3645 0.2533 0.3457 0.3350 0.4287 0.4939 0.4577 0.5593 0.3843 0.4287 0.5912 0.7915 0.8495 0.4864 1.0085 1.1473 1.2043 1.2664 0.5062 2.1267 1.3655 1.9747 1.3872 1.1351 1.0724 0.4109 2.0015 2.2477 1.0773 0.5168 2.2615 1.5910 3.0551 0.6973 0.7145 3.0059 0.9094 0.7384 1.1485 2.3641 0.8931 0.8745 1.8895 1.1569 0.9354 2.5646 1.6708 1.9149 1.9927 4.4860 2.5891 1.2213 2.3786 1.0161 1.8575 3.1530 1.6475 3.2726 1.3714 1.4600 3.2199 2.4896 1.2071 3.6596 1.4494 3.0930 1.4651 1.3883 1.4122 1.6716 4.2908 3.6604 1.3300 1.6709 1.6243 1.3720 1.6691 1.8460 3.7424 1.9981 2.0286 2.4349 3.3422 1.9491 1.8291 3.6004 2.2914 1.7569 1.7151 3.4701 1.6393 1.9522 1.7272 1.6990 1.7467 1.6781 1.7462 1.7756 1.9794 9.4160 3.7103 12.3935 10.9778 16.2841 10.9895 21.0369 6.4304 6.3749 6.3468 6.3429 6.3287 6.2595 6.4146 6.4957 6.4800 6.7370 6.8055 6.8172 6.7826 6.8581 6.8869 6.9148 6.9788 6.9141 6.9658 6.7087 7.2975 7.2158 7.2376 7.4140 7.4481 9.3769
0.0125 0.0193 0.1493 0.0006 1.2464 0.0277 0.1710 3.4071 0.0556 0.0182 0.9441 0.0039 0.3132 1.0600 3.1418 5.2166 0.1295 0.9395 1.9645 0.6913 0.0306 3.0133 1.5964 0.2945 0.8539 5.2872 4.5689 0.1144 2.4938 4.7717 0.7932 0.3010 0.0610 0.9007 2.1124 0.7680 5.0249 8.3102 5.6817 0.8675 1.9547 0.9515 38.0919 17.5702 20.7496 0.3247 33.0695 15.0121 0.0005 3.5337 23.0174 9.0119 10.7559 0.0343 22.2645 19.7278 11.7673 37.7089 28.9838 32.0413 10.8121 0.2216 4.9166 24.4307 1.4183 1.4076 9.8371 5.3315 0.4581 0.0125 0.5202 1.1114 3.9666 10.0865 41.0258 2.1005 4.4706 1.7211 30.6314 37.5360 1.2537 13.1790 4.8376 13.6392 105.4347 1.8819 29.2796 14.6466 2.1648 12.1778 22.5251 2.3773 1.2379 13.4510 561.7354 94.1019 0.2895 1.3625 6.5585 0.0409 2.6191 0.3629 8.0800 1.4533 42.9783 13.6167 13.9541 1.9824 1.2936 6.6702 56.4260 25.4762 3.3405 18.7956 4.0095 3.8300 7.1474 2.6252 5.4543 4.4717 5.0027 4.1967 75.9624 228.3558 138.2005 802.0810 20.7803 106.2423 62.3266 821.2250 1.4696 25.0830 15.3152 13.8170 94.5884 51.2157 26.5308 22.6945 27.3190 26.1483 25.3611 1.7805 48.0116 35.0547 66.1556 62.0392 74.0173 20.0232 26.0633 10.6097 7.7240 22.9029 26.3849 10.7081 17.3302 99.4627
1.7739 0.5179 2.3913 5.2317 1.1202 0.2546 0.2170 0.5342 0.4304 0.2416 1.4438 0.3536 0.1263 1.8688 0.0830 0.1149 0.0891 0.7624 0.4191 0.1256 0.0170 0.9870 0.6504 0.6048 1.0634 1.1475 4.5705 1.8949 0.4541 0.9906 2.7205 3.2595 0.0475 1.6367 1.7288 1.2147 3.4755 0.1854 2.7904 0.4880 10.7286 1.1481 4.2638 5.0225 5.5088 6.8364 3.4697 0.9135 1.2663 0.0402 3.0733 21.3303 9.9220 0.0261 2.1248 3.0162 25.7537 1.0630 2.1934 0.6939 1.0457 0.4552 4.8251 1.9974 0.8847 3.2892 19.8296 6.0420 0.4694 1.4429 3.0687 1.1780 12.8343 3.0193 26.3073 0.2062 3.0630 4.8083 4.2054 8.7766 0.6555 52.8138 2.0985 6.0715 3.5148 2.4309 5.0617 48.3800 0.1689 8.6321 13.5410 1.4050 6.5428 8.1237 5.7476 16.8554 25.4406 9.0432 3.5810 11.9798 2.5431 6.2057 14.0856 14.0915 3.1405 5.6878 14.3985 1.7505 19.9619 6.0699 1.3032 31.7856 21.1122 136.2416 22.1038 62.1018 32.5492 12.7282 20.4220 18.2066 17.9676 1.4634 9.7874 538.1427 3.2166 103.8035 7.8164 153.8192 55.2352 21.2782 129.4418 44.1079 5.9376 20.6596 215.1197 193.7826 127.2326 58.7984 27.5707 56.9697 70.6228 49.8864 99.1383 110.3673 84.3053 115.4497 0.5956 61.9978 65.5716 44.9899 21.7975 87.5167 75.8591 103.9131 93.6963 56.6880
0.7500 0.7358 0.7499 0.7500 0.7497 0.7500 0.3244 0.7475 0.7384 0.7044 0.2104 0.7500 0.7492 0.2637 0.7484 0.7409 0.7467 0.3869 0.6028 0.7421 0.7225 0.5499 0.7450 0.1538 0.6830 0.2023 0.7500 0.1597 0.7153 0.7280 0.7401 0.3062 0.7500 0.5839 0.4190 0.7417 0.2769 0.7496 0.4090 0.7142 0.1366 0.4508 0.7350 0.2907 0.2064 0.7498 0.1770 0.7299 0.7500 0.7490 0.2908 0.2965 0.1793 0.7195 0.4810 0.6027 0.1029 0.7499 0.7500 0.6327 0.4000 0.7500 0.7213 0.2506 0.6318 0.7500 0.6061 0.5474 0.7500 0.1278 0.6796 0.7386 0.4796 0.2209 0.2087 0.7479 0.7414 0.7500 0.2109 0.3593 0.2022 0.2947 0.6136 0.7366 0.1772 0.4544 0.4000 0.2133 0.7499 0.1547 0.7087 0.7070 0.7500 0.6401 0.3975 0.2375 0.7500 0.3431 0.6834 0.7500 0.6932 0.5647 0.6605 0.3907 0.2978 0.2239 0.1386 0.3267 0.4913 0.3814 0.5575 0.1584 0.7455 0.2753 0.7500 0.3517 0.5512 0.6351 0.6856 0.7362 0.6692 0.2673 0.5808 0.3561 0.5803 0.3362 0.7185 0.2845 0.4865 0.3640 0.3271 0.5937 0.5581 0.0967 0.0037 0.0468 0.0799 0.4558 0.1055 0.6511 0.7500 0.7500 0.2363 0.7500 0.6373 0.6313 0.7491 0.4445 0.7500 0.0564 0.7500 0.4537 0.3836 0.2115 0.1773 0.3114
0.8571 0.8478 0.8571 0.8571 0.8570 0.8571 0.4899 0.8555 0.8495 0.8265 0.3476 0.8571 0.8566 0.4174 0.8561 0.8512 0.8550 0.5580 0.7522 0.8520 0.8389 0.7096 0.8539 0.2666 0.8116 0.3365 0.8571 0.2754 0.8340 0.8426 0.8507 0.4689 0.8571 0.7373 0.5905 0.8517 0.4337 0.8569 0.5805 0.8333 0.2404 0.6214 0.8473 0.4505 0.3422 0.8570 0.3007 0.8438 0.8571 0.8565 0.4506 0.4574 0.3041 0.8369 0.6496 0.7521 0.1865 0.8571 0.8571 0.7750 0.5714 0.8571 0.8381 0.4008 0.7744 0.8571 0.7547 0.7075 0.8571 0.2266 0.8092 0.8496 0.6483 0.3618 0.3453 0.8558 0.8515 0.8571 0.3483 0.5287 0.3364 0.4553 0.7605 0.8484 0.3010 0.6249 0.5715 0.3516 0.8571 0.2680 0.8295 0.8284 0.8571 0.7806 0.5689 0.3838 0.8571 0.5109 0.8119 0.8571 0.8188 0.7218 0.7955 0.5619 0.4589 0.3659 0.2434 0.4925 0.6589 0.5522 0.7159 0.2735 0.8542 0.4318 0.8571 0.5204 0.7107 0.7768 0.8135 0.8481 0.8018 0.4218 0.7348 0.5252 0.7344 0.5032 0.8362 0.4430 0.6545 0.5338 0.4929 0.7451 0.7164 0.1763 0.0073 0.0894 0.1479 0.6262 0.1909 0.7887 0.8571 0.8571 0.3823 0.8571 0.7784 0.7740 0.8566 0.6154 0.8571 0.1067 0.8571 0.6242 0.5545 0.3492 0.3012 0.4750
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
6 6 6 6 6 6 6 8 6 6 6 6 16 6 7 1 6 8 6 6 6 16 6 7 6 6 1 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
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 1.00783 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
3903.2897 52745.7640 56506.8543
0.99999 -0.00536 0.00009 0.00536 0.99999 0.00043 -0.00009 -0.00043 1.00000
1
0.02219 0.00164 0.00153
0.46236 0.03422 0.03194
14.88 25.38 25.96 37.35 68.57 78.76 85.40 113.24 129.60 134.52 173.77 177.61 209.40 225.75 233.23 248.46 262.06 275.09 289.35 340.60 367.65 398.78 401.16 418.93 461.86 493.94 533.28 546.10 567.86 584.04 614.99 658.88 668.37 685.24 706.11 749.03 774.43 828.31 848.34 868.37 874.85 919.33 953.14 980.67 1009.20 1011.78 1037.22 1119.82 1126.87 1155.13 1165.70 1198.23 1236.23 1250.65 1253.80 1272.94 1319.19 1328.59 1346.03 1349.83 1397.43 1455.94 1456.68 1479.44 1503.06 1520.76 1538.45 1564.06 1572.23 1582.37 1597.43 1601.75 1617.95 1624.16 1689.74 1690.42 1715.65 1722.00 1723.96 1733.97 1768.21 1783.35 1812.51 1853.49 1860.78 1861.64 1877.72 1886.12 1898.01 1926.57 1971.00 1976.12 2009.03 2010.12 2042.28 2045.34 2088.94 2092.34 2094.07 2095.59 2106.19 2112.66 2152.42 2191.28 2223.36 2229.86 2242.43 2253.95 2257.19 2269.43 2294.07 2338.63 2339.50 2345.00 2347.84 2352.04 2361.20 2364.66 2365.43 2365.57 2369.69 2377.39 2413.88 2428.12 2443.08 2541.97 2562.13 2576.66 2629.57 2826.96 4574.18 4582.48 4592.59 4593.57 4602.01 4603.32 4610.72 4612.31 4633.83 4641.66 4645.91 4653.21 4658.05 4674.82 4684.96 4694.44 4704.69 4712.77 4713.28 4719.19 4804.88 4821.82 4828.65 4877.84 4893.17 5524.81
0.478689
0.504529
0.505473
0.417502
-1901.452459
-1901.426619
-1901.425675
-1901.513646
2.950562D-04
MUNgauss
RevisionA2.0
retrievium
14-Aug-2020
DUDE Cc1ccc(cc1)OCCCCSc2[nH]c(=O)c3c4c(sc3n2)C[C@@H](CC4)C C05237663
RHF
6-31G(d)
(6D,10F)
C1
414.143572
|X|Y|Z|
170.231639 47.185269 14.211019
48.509185
25
|36.858105|
|12.606223|36.858105|
|7.533741|13.633705|36.858105|
|5.011033|7.873054|13.852093|36.858105|
|4.410881|6.784794|7.934806|13.664260|36.858105|
|4.987878|7.851882|6.897872|7.953678|13.788244|36.858105|
|7.533499|13.800007|8.027904|6.922518|7.942284|13.670297|36.858105|
|3.361248|4.582533|5.295003|8.186750|14.086268|7.858646|5.189862|73.516695|
|2.908040|3.763051|3.982447|5.248859|7.985616|6.693265|4.495338|24.172129|36.858105|
|2.399650|2.961913|3.200125|4.086462|5.226660|4.394586|3.332507|14.379668|12.539128|36.858105|
|2.101353|2.511001|2.615718|3.145551|3.887407|3.596767|2.849821|9.078518|7.528450|12.446678|36.858105|
|1.828089|2.135298|2.247812|2.655479|3.094228|2.836409|2.349020|6.943579|4.907886|7.552127|12.465168|36.858105|
|1.618092|1.848410|1.902198|2.172278|2.494885|2.388796|2.037809|5.255975|3.619875|4.609027|6.964612|10.454717|388.023441|
|1.445330|1.630121|1.693708|1.917008|2.133036|2.018157|1.759037|4.426438|2.873138|3.596347|4.593219|6.863781|76.899213|36.858105|
|1.326307|1.478762|1.523064|1.698344|1.874637|1.800089|1.592339|3.800495|2.435787|2.904900|3.595955|4.709948|51.448038|14.017883|53.358707|
|1.319959|1.467937|1.499073|1.662324|1.844724|1.793724|1.590286|3.707469|2.396378|2.796639|3.510447|4.351469|50.299431|9.288645|25.963464|0.500000|
|1.219460|1.348274|1.392043|1.540382|1.674770|1.605002|1.436981|3.356340|2.100120|2.461823|2.898331|3.650564|33.974564|7.794265|18.563847|0.260593|36.858105|
|1.146825|1.259063|1.292170|1.417228|1.535641|1.485034|1.340923|3.038747|1.892033|2.167260|2.524662|3.038652|27.859097|5.427323|11.534249|0.218866|15.897755|73.516695|
|1.219831|1.350253|1.408122|1.564645|1.684374|1.592697|1.426543|3.393443|2.089380|2.480774|2.827720|3.627838|30.250281|6.999227|11.010304|0.162482|13.154460|14.198658|36.858105|
|1.133667|1.245688|1.301581|1.435692|1.525779|1.441726|1.304572|3.039898|1.837416|2.142091|2.363267|2.909193|22.927273|4.593367|6.897309|0.115123|7.294411|10.903533|13.164452|36.858105|
|1.148721|1.263514|1.330906|1.472356|1.551540|1.451471|1.314099|3.099703|1.848658|2.166368|2.330396|2.865716|21.261335|4.094144|5.605754|0.095185|5.131780|7.717047|8.246217|14.187193|36.858105|
|1.278426|1.421727|1.511980|1.697213|1.795166|1.654513|1.480017|3.656634|2.183033|2.643139|2.820542|3.624682|25.218505|4.952001|5.987841|0.099301|4.839763|6.843046|7.430159|7.374728|10.872834|388.023441|
|1.317674|1.471474|1.548294|1.741272|1.878859|1.752123|1.553813|3.850421|2.372801|2.909358|3.301353|4.487542|34.724989|8.551870|9.950328|0.146812|7.905123|9.535947|13.969541|8.116139|7.675082|78.420032|36.858105|
|1.445119|1.631994|1.717886|1.956198|2.147288|1.994152|1.740673|4.491804|2.840405|3.629578|4.321510|6.600244|50.812656|14.932393|11.164622|0.164911|6.644812|8.342945|7.804294|5.194366|4.982119|50.052389|13.946494|53.358707|
|1.075124|1.174337|1.238459|1.359807|1.416922|1.326295|1.211972|2.799566|1.645640|1.894167|1.994794|2.371863|17.237522|3.096535|4.245469|0.075366|3.730221|6.022235|5.059780|7.522541|12.663929|47.525074|4.812133|4.919483|36.858105|
|1.000933|1.086802|1.138328|1.240194|1.292791|1.221444|1.122827|2.530338|1.490712|1.690590|1.791938|2.092497|15.595289|2.747908|3.924368|0.071362|3.528045|6.043602|4.435438|6.645122|7.621203|32.639288|3.895951|4.148529|12.397100|36.858105|
|1.000698|1.086357|1.136618|1.237766|1.291559|1.221885|1.123314|2.526512|1.490417|1.688201|1.792912|2.090160|15.637810|2.746785|3.937679|0.071860|3.530801|6.081299|4.361609|6.251250|6.782651|31.140418|3.823824|4.115545|8.925061|17.496103|0.500000|
|0.990662|1.075106|1.119569|1.217790|1.277439|1.215230|1.116515|2.496885|1.484360|1.678599|1.806239|2.108943|16.214566|2.885277|4.299262|0.078694|4.048309|7.262806|4.900325|7.603577|6.777209|29.769948|3.957222|4.214734|7.576447|12.425886|0.247805|36.858105|
|1.045399|1.139861|1.183833|1.293366|1.369655|1.305949|1.192139|2.694116|1.622359|1.851109|2.033546|2.416983|19.266297|3.591094|5.634973|0.100842|5.879507|10.709845|7.238768|12.628349|7.619737|33.525862|5.027862|5.142033|6.295692|7.482845|0.194692|12.436255|36.858105|
|0.941352|1.016461|1.064932|1.153322|1.193118|1.128359|1.044430|2.316548|1.352112|1.515370|1.585503|1.816069|13.339349|2.266368|3.198574|0.059372|2.764790|4.809994|3.293663|4.379034|4.951505|25.224020|3.018499|3.382757|7.540454|12.464939|0.247683|7.507200|4.881583|36.858105|
|17.538283|8.826375|6.687842|4.588132|3.953274|4.277678|5.868946|5.520861|2.688209|2.260876|1.984775|1.745073|11.005056|1.392753|1.742745|0.035338|1.181950|1.977858|1.185377|1.105575|1.122492|8.868078|1.279308|1.901503|1.054007|0.980778|0.027163|0.970837|1.020817|0.925188|0.500000|
|17.573976|8.840359|5.559500|4.165217|3.949370|4.727415|7.222006|5.491064|2.774184|2.287751|2.043534|1.773028|11.311153|1.414511|1.776420|0.036264|1.198567|2.011396|1.191799|1.106275|1.115530|8.781226|1.280692|1.911072|1.043004|0.974905|0.027092|0.968425|1.023790|0.916449|0.301997|0.500000|
|17.538278|8.826401|6.687195|4.587919|3.953269|4.277863|5.869441|5.520902|2.688030|2.260689|1.984569|1.744897|11.003870|1.392616|1.742580|0.035335|1.181856|1.977745|1.185265|1.105456|1.122430|8.867633|1.279198|1.901328|1.053973|0.982528|0.027346|0.969194|1.020696|0.925745|0.302280|0.301997|0.500000|
|6.994648|8.889073|17.691073|8.994991|5.652130|4.962951|5.681548|7.620411|3.331734|2.811061|2.331283|2.052070|12.442566|1.582217|1.945508|0.038973|1.317150|2.178258|1.339067|1.246947|1.280525|10.307914|1.469207|2.197842|1.199818|1.103429|0.030587|1.081525|1.137143|1.037380|0.189895|0.140257|0.189858|0.500000|
|4.081583|5.607083|8.904088|17.731950|8.949911|5.669065|4.978901|13.482671|4.869162|4.115039|3.111657|2.700051|15.471928|1.951049|2.339489|0.046349|1.567000|2.551787|1.608536|1.481693|1.532660|12.670166|1.803733|2.749511|1.419136|1.286098|0.035613|1.255346|1.328393|1.197265|0.107881|0.095741|0.107875|0.215651|0.500000|
|4.087776|5.630453|4.968448|5.637464|8.880465|17.756914|8.935757|12.449443|7.394681|4.661805|3.995182|3.041979|18.461245|2.140758|2.601002|0.053322|1.686515|2.776247|1.656032|1.487174|1.485320|12.009863|1.815715|2.835789|1.348599|1.245325|0.034635|1.245963|1.347728|1.145415|0.099424|0.113129|0.099429|0.107752|0.124214|0.500000|
|6.969410|8.947521|5.676137|4.976454|5.664456|8.954613|17.699674|7.453623|3.905235|2.979500|2.650039|2.197090|13.881447|1.682260|2.092560|0.042937|1.388379|2.316962|1.368686|1.252402|1.254740|9.962293|1.478689|2.246244|1.158171|1.079005|0.030007|1.077147|1.151053|1.004540|0.151699|0.221253|0.151719|0.124399|0.107945|0.218122|0.500000|
|2.917296|3.737780|3.811679|4.784054|7.089047|6.779539|4.595398|16.536909|17.528944|8.835620|6.852020|4.542562|25.181162|2.784400|3.256142|0.066053|2.059684|3.321288|2.028430|1.784000|1.782699|14.793578|2.277357|3.688605|1.588855|1.451422|0.040565|1.446134|1.585616|1.315863|0.073426|0.078451|0.075698|0.088562|0.120338|0.225494|0.113688|0.500000|
|2.918214|3.739198|3.813344|4.786386|7.092347|6.781382|4.596839|16.537240|17.529021|8.835404|6.851485|4.542383|25.180020|2.784298|3.255987|0.066047|2.059545|3.320868|2.028425|1.784094|1.782584|14.792328|2.277310|3.688508|1.588706|1.445541|0.039965|1.451372|1.585740|1.314076|0.075727|0.078473|0.073442|0.088597|0.120391|0.225438|0.113711|0.300996|0.500000|
|2.343195|2.873440|3.162327|4.050782|4.929586|4.046391|3.153320|13.173641|8.942955|17.548911|8.816599|6.909323|30.479432|3.523249|3.869133|0.075143|2.441712|3.809714|2.499139|2.173248|2.221615|19.495522|2.959447|4.981201|1.947853|1.721871|0.047346|1.707659|1.869167|1.548247|0.062348|0.061596|0.061062|0.078209|0.116931|0.115254|0.077980|0.174129|0.213078|0.500000|
|2.342774|2.872876|3.161499|4.049578|4.928703|4.046090|3.152920|13.174381|8.942991|17.548901|8.816629|6.909301|30.479482|3.523292|3.869240|0.075150|2.441867|3.810235|2.499082|2.173037|2.221800|19.498042|2.959465|4.981244|1.948103|1.731740|0.048344|1.699183|1.868931|1.551134|0.061055|0.061587|0.062331|0.078188|0.116889|0.115262|0.077973|0.213074|0.174127|0.303264|0.500000|
|2.098057|2.494279|2.555727|3.023788|3.751947|3.594749|2.864003|8.389891|6.895598|8.834768|17.528838|8.853028|46.824115|4.301653|4.752283|0.096829|2.813513|4.415551|2.697247|2.262668|2.210517|18.626784|3.076349|5.352279|1.901564|1.729823|0.048508|1.744253|1.970349|1.531552|0.054461|0.057140|0.055359|0.063122|0.081810|0.113409|0.074928|0.206007|0.170174|0.173196|0.211026|0.500000|
|2.098362|2.494652|2.556166|3.024290|3.752341|3.594972|2.864310|8.389703|6.895610|8.834751|17.528822|8.853022|46.823959|4.301563|4.752079|0.096814|2.813272|4.414736|2.697313|2.262901|2.210328|18.624514|3.076317|5.352203|1.901325|1.719976|0.047499|1.753428|1.970622|1.528767|0.055373|0.057148|0.054463|0.063134|0.081825|0.113402|0.074934|0.170190|0.205988|0.211024|0.173196|0.303052|0.500000|
|1.794438|2.090193|2.221137|2.626780|3.006127|2.719060|2.271527|6.729360|4.537676|6.842149|8.781854|17.641143|56.631207|6.534992|6.158526|0.113390|3.627963|5.336128|3.726794|3.013201|3.018223|27.887392|4.739134|9.430950|2.492504|2.163279|0.059207|2.179771|2.474764|1.880905|0.048045|0.048121|0.047445|0.056724|0.075157|0.079687|0.058764|0.111577|0.120086|0.205206|0.169881|0.173101|0.210993|0.500000|
|1.794248|2.089975|2.220852|2.626455|3.005928|2.718967|2.271376|6.729472|4.537681|6.842180|8.781859|17.641133|56.631155|6.535279|6.158949|0.113414|3.628474|5.337560|3.726615|3.012646|3.018702|27.895025|4.739243|9.431342|2.493041|2.183009|0.061201|2.162182|2.474220|1.886109|0.047444|0.048117|0.048035|0.056716|0.075146|0.079690|0.058761|0.120089|0.111573|0.169883|0.205207|0.210992|0.173101|0.302443|0.500000|
|1.066420|1.163360|1.228599|1.347328|1.398951|1.307893|1.197545|2.758203|1.613553|1.850737|1.934516|2.282240|16.413013|2.894289|3.933732|0.070482|3.381629|5.496841|4.430340|6.064455|8.924988|42.227016|4.323289|4.578016|17.496153|8.806920|0.174597|6.606309|5.293655|7.117188|0.029145|0.028710|0.028992|0.033131|0.039124|0.036852|0.031768|0.042999|0.043496|0.053416|0.052509|0.050814|0.051635|0.067595|0.065781|0.500000|
|1.084424|1.184476|1.254365|1.378173|1.428422|1.330838|1.217449|2.821940|1.645873|1.893517|1.968112|2.326300|16.521813|2.905381|3.891001|0.069563|3.298317|5.307751|4.339652|5.751328|8.899809|45.378623|4.380306|4.657546|17.531413|8.810278|0.220721|5.523523|4.855827|6.725811|0.029513|0.029147|0.029624|0.033852|0.040133|0.037426|0.032233|0.044199|0.043826|0.053999|0.054696|0.052259|0.051650|0.067556|0.068939|0.303694|0.500000|
|0.989632|1.073602|1.118692|1.216433|1.274368|1.211535|1.113842|2.489299|1.477064|1.668599|1.789578|2.083729|15.917165|2.807991|4.140344|0.076026|3.815027|6.782409|4.575082|6.625578|6.223747|28.933801|3.808228|4.110749|6.986310|8.866209|0.174540|17.499173|8.841826|6.793393|0.027014|0.026861|0.026838|0.030040|0.034854|0.034469|0.029838|0.039745|0.040319|0.047541|0.046614|0.047623|0.048614|0.060591|0.058701|0.198034|0.140667|0.500000|
|0.941860|1.017908|1.056361|1.143279|1.197568|1.144760|1.056541|2.325952|1.380898|1.546068|1.661470|1.912037|14.762220|2.559695|3.846218|0.072072|3.550403|6.632205|4.017792|5.553345|4.944505|24.198357|3.298602|3.656286|5.506328|8.818010|0.210739|17.536722|8.853172|7.007622|0.025642|0.025628|0.025626|0.028380|0.032644|0.032614|0.028402|0.037536|0.037582|0.043501|0.043431|0.044878|0.044955|0.054456|0.054319|0.138441|0.123443|0.303296|0.500000|
|1.030301|1.121679|1.162008|1.266725|1.342528|1.284418|1.174298|2.633183|1.587726|1.802183|1.984311|2.339538|18.800618|3.444973|5.475539|0.099958|5.624267|10.771650|6.332725|8.950094|6.113242|29.679147|4.538950|4.825215|5.268736|6.512530|0.197196|8.802637|17.522149|4.471168|0.027875|0.028071|0.028005|0.030994|0.036054|0.036872|0.031559|0.043455|0.042963|0.050033|0.050809|0.054084|0.053151|0.065358|0.067120|0.120899|0.122211|0.173954|0.219774|0.500000|
|1.037607|1.130235|1.168926|1.274496|1.354350|1.298268|1.185795|2.657408|1.608490|1.825991|2.023750|2.389358|19.482565|3.593450|5.861799|0.107280|6.239213|12.514303|6.694581|8.921179|5.809048|29.114272|4.627504|4.947705|4.867544|5.483688|0.140983|8.800685|17.593135|4.058778|0.028168|0.028300|0.028067|0.031132|0.036210|0.037353|0.031900|0.043646|0.044019|0.051255|0.050672|0.054421|0.055145|0.068074|0.066723|0.123101|0.108337|0.219412|0.206844|0.305627|0.500000|
|0.943617|1.018383|1.070368|1.159063|1.193549|1.124923|1.042630|2.315687|1.343283|1.504128|1.558961|1.778813|12.862487|2.161751|2.999067|0.055709|2.537400|4.358808|3.021798|3.866795|4.541765|24.618339|2.864120|3.254902|6.921402|8.766819|0.211894|5.463959|4.045164|17.537120|0.025765|0.025465|0.025837|0.029041|0.033535|0.031606|0.027800|0.036317|0.036111|0.042697|0.043036|0.041857|0.041545|0.051121|0.051707|0.180683|0.201379|0.139778|0.141683|0.105970|0.094625|0.500000|
|0.900633|0.969370|1.011851|1.091434|1.129429|1.073278|0.996606|2.182524|1.275209|1.418916|1.488325|1.689921|12.525717|2.103452|3.005574|0.056498|2.595311|4.621102|2.988696|3.861068|4.091035|21.613861|2.701062|3.081255|5.480918|8.782833|0.214427|6.800694|4.548347|17.547499|0.024578|0.024409|0.024623|0.027385|0.031366|0.030304|0.026706|0.034622|0.034491|0.040076|0.040280|0.040179|0.039976|0.048257|0.048615|0.142599|0.139542|0.165551|0.208262|0.121203|0.107846|0.301657|0.500000|
|0.934712|1.008504|1.056928|1.143707|1.181490|1.117172|1.035155|2.291275|1.334966|1.493576|1.558643|1.779889|13.027872|2.199967|3.093495|0.057574|2.652251|4.611543|3.138009|4.087386|4.614547|24.236719|2.902243|3.280833|6.767941|8.777084|0.173501|6.828108|4.488163|17.528226|0.025585|0.025271|0.025490|0.028625|0.032993|0.031473|0.027654|0.035930|0.036194|0.042659|0.042233|0.041588|0.041995|0.051659|0.050905|0.209280|0.161762|0.202043|0.174655|0.109946|0.108665|0.301419|0.301516|0.500000|
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