Version2.4
2021-06-07T03:02:40Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
28-Jun-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCc1ccccc1NC(=O)[C@H]([C@H](C(=O)[O-])OC(=O)c2cccc(c2)C)OC(=O)c3cccc(c3)C C09974305
RHF
6-31G(d)
(6D,7F)
CCc1ccccc1NC(=O)[C@H]([C@H](C(=O)[O-])OC(=O)c2cccc(c2)C)OC(=O)c3cccc(c3)C
C01[X(C28H26N1O7)]
180
C1
592
CCc1ccccc1NC(=O)[C@H]([C@H](C(=O)[O-])OC(=O)c1cccc(c1)C)OC(=O)c1cccc(c1)C
CCc1ccccc1NC(=O)[C@H]([C@H](C(=O)[O-])OC(=O)c1cccc(c1)C)OC(=O)c1cccc(c1)C
CCc1ccccc1NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c3cccc(C)c3)C([O-])=O
InChIKey=HEWBPJNKDAQEJR-BJKOFHAPSA-M
InChI=1S/C28H27NO7/c1-4-19-11-5-6-14-22(19)29-25(30)23(35-27(33)20-12-7-9-17(2)15-20)24(26(31)32)36-28(34)21-13-8-10-18(3)16-21/h5-16,23-24H,4H2,1-3H3,(H,29,30)(H,31,32)/p-1/t23-,24+/m0/s1
InChI=1/C28H27NO7/c1-4-19-11-5-6-14-22(19)29-25(30)23(35-27(33)20-12-7-9-17(2)15-20)24(26(31)32)36-28(34)21-13-8-10-18(3)16-21/h5-16,23-24H,4H2,1-3H3,(H,29,30)(H,31,32)/p-1/t23-,24+/m0/s1/fC28H26NO7/h29H/q-1
CCc1ccccc1NC(=O)[C@H]([C@H](C(=O)[O-])OC(=O)c2cccc(c2)C)OC(=O)c3cccc(c3)C
C01[X(C28H26N1O7)]
180
C01
592
CCc1ccccc1NC(=O)[C@H]([C@H](C(=O)[O-])OC(=O)c1cccc(c1)C)OC(=O)c1cccc(c1)C
CC[C]1[CH][CH][CH][CH][C]1NC(=O)[C@H]([C@H]([C]([O])=O)OC(=O)[C]1[CH][CH][CH][C]([CH]1)C)OC(=O)[C]1[CH][CH][CH][C]([CH]1)C
CC[C]1[CH][CH][CH][CH][C]1NC(=O)[C@@H](OC(=O)[C]2[CH][CH][CH][C](C)[CH]2)[C@@H](OC(=O)[C]3[CH][CH][CH][C](C)[CH]3)C([O])=O
InChIKey=YSFRSJPGXNILAB-BJKOFHAPSA-N
InChI=1S/C28H26NO7/c1-4-19-11-5-6-14-22(19)29-25(30)23(35-27(33)20-12-7-9-17(2)15-20)24(26(31)32)36-28(34)21-13-8-10-18(3)16-21/h5-16,23-24H,4H2,1-3H3,(H,29,30)/t23-,24+/m0/s1
InChI=1/C28H26NO7/c1-4-19-11-5-6-14-22(19)29-25(30)23(35-27(33)20-12-7-9-17(2)15-20)24(26(31)32)36-28(34)21-13-8-10-18(3)16-21/h5-16,23-24H,4H2,1-3H3,(H,29,30)/t23-,24+/m0/s1/f/h29H
3776.7893170840
-1654.0753747
1-A
21267.1574
129
463
592
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10.98243
-4.1297 9.9259 0.4671
10.7609
|XX|YY|ZZ|XY|XZ|YZ|
-213.4107 -256.0830 -226.7480 8.8845 11.0180 -11.5949
|XX|YY|ZZ|XY|XZ|YZ|
18.6699 -24.0024 5.3325 8.8845 11.0180 -11.5949
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
0.9759 117.5102 2.0069 -44.4020 -35.1120 3.6589 3.0586 21.9210 14.3222 4.2515
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-18625.0252 -8467.3049 -2099.7386 136.8622 40.5178 97.5183 -4.9707 84.5775 -12.3198 -4696.3281 -3533.8832 -1701.0168 89.1810 85.9236 13.2148
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
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8.6884 11.1485 19.0642 20.2117 22.4335 26.9631 31.8917 36.9457 37.5669 45.9108 58.3931 70.9315 75.7520 77.4545 85.0956 104.3536 131.5853 135.4447 150.0177 167.0107 172.6244 175.3858 190.8874 200.6355 222.1454 237.3239 241.0386 252.1441 259.3473 286.6839 310.3619 331.1814 335.7813 363.8959 373.2478 398.3906 402.6066 452.2275 460.7530 473.0465 477.4092 497.1360 505.2488 514.2534 546.4244 549.6001 563.6966 569.6208 572.1351 606.1534 614.5846 626.7599 633.4117 657.0099 725.2330 738.6956 743.0745 754.9261 760.3454 779.9271 816.4596 835.8649 840.2776 845.3715 853.4756 854.4640 861.0629 866.4800 881.4738 898.7664 915.6171 923.0686 940.7985 983.8616 990.9895 1000.4243 1014.7637 1036.2029 1037.3635 1037.7920 1061.0137 1067.3039 1067.9739 1079.1752 1083.3413 1090.8539 1093.1075 1098.9905 1113.6382 1123.8764 1134.2159 1138.3596 1159.9023 1165.5923 1172.4977 1174.2286 1176.3272 1183.3323 1208.3215 1209.0496 1214.7728 1227.8855 1237.6059 1240.7997 1255.5630 1266.8567 1272.4151 1298.7878 1326.8672 1330.9146 1335.3992 1337.6286 1343.3297 1344.9254 1360.3472 1391.4962 1423.4138 1430.1922 1443.9970 1451.0600 1455.7453 1469.5257 1470.5992 1497.5693 1499.6874 1523.6353 1538.1528 1564.5361 1565.5783 1565.8599 1597.8003 1602.4361 1618.7082 1633.3262 1635.8574 1636.6676 1638.2408 1641.1911 1641.4919 1654.3916 1662.1843 1662.3779 1668.3712 1729.1719 1785.9577 1789.5494 1790.2241 1815.1908 1818.3665 1818.7272 1937.2611 1975.2933 1988.1326 1991.2067 3194.4485 3194.9574 3204.4745 3215.5281 3241.0721 3241.6069 3246.5403 3268.0686 3270.8284 3274.7312 3276.2121 3295.1393 3335.9222 3337.3099 3339.6039 3347.4594 3355.0155 3364.9041 3367.2284 3374.8420 3378.4773 3385.8980 3393.7224 3419.9454 3463.4569 3913.6488
4.0894 5.3473 4.9960 1.0839 3.7617 5.7849 4.6394 2.7149 1.4758 5.9667 5.1956 4.5291 10.3283 10.8620 5.8817 4.4052 4.8423 3.8661 5.3224 6.1981 5.4929 5.1474 6.8801 4.4499 1.2772 3.2724 3.5681 4.7657 4.1701 5.7241 6.2417 9.6828 4.5096 5.7564 3.6894 4.0935 4.1315 5.9532 3.1990 3.3742 3.3014 5.4160 5.0063 3.8176 4.0838 4.1889 4.1504 5.0719 4.8268 4.6315 5.7658 1.5007 2.4742 5.8163 6.0784 6.7548 6.9054 3.0053 2.9109 5.8132 4.9682 2.7086 3.6328 3.4649 1.7942 2.2018 1.3508 4.3462 4.4213 4.4320 2.0095 1.7629 5.6161 5.5803 1.3986 4.4871 4.7827 1.7830 1.7510 1.2990 3.7683 1.4457 1.4717 2.8271 1.3901 5.4576 1.6716 2.1898 1.3092 1.3486 4.3839 1.8566 2.1869 1.3827 3.2105 1.5334 1.5280 1.7749 1.9157 2.3593 1.8105 3.8483 2.5073 2.5843 1.5299 1.7331 1.8609 1.9490 1.8635 2.5148 1.6929 3.1276 1.8842 1.9915 2.1122 1.5520 2.0137 1.9262 2.7654 1.4990 1.2998 1.6797 1.8139 1.4698 1.4464 1.5731 7.4658 1.2549 1.2397 1.2474 2.7021 2.4582 2.2784 1.0463 1.0538 1.2148 1.0945 1.2805 1.4225 1.4908 1.7492 1.9832 1.1902 2.1431 4.7790 5.2248 4.1392 4.4020 5.5884 5.4199 11.7851 9.3130 12.0276 11.9357 1.0388 1.0396 1.0366 1.0625 1.1036 1.1018 1.0993 1.1033 1.1026 1.1010 1.1031 1.0873 1.0896 1.0890 1.0873 1.0882 1.0913 1.0959 1.0942 1.0977 1.0969 1.0919 1.0919 1.0947 1.0933 1.0771
0.0002 0.0004 0.0011 0.0003 0.0011 0.0025 0.0028 0.0022 0.0012 0.0074 0.0104 0.0134 0.0349 0.0384 0.0251 0.0283 0.0494 0.0418 0.0706 0.1019 0.0964 0.0933 0.1477 0.1055 0.0371 0.1086 0.1221 0.1785 0.1653 0.2772 0.3542 0.6257 0.2996 0.4491 0.3028 0.3828 0.3946 0.7173 0.4001 0.4449 0.4433 0.7886 0.7530 0.5948 0.7184 0.7455 0.7770 0.9696 0.9309 1.0026 1.2831 0.3473 0.5849 1.4792 1.8836 2.1717 2.2465 1.0091 0.9915 2.0834 1.9513 1.1150 1.5113 1.4589 0.7700 0.9471 0.5901 1.9225 2.0240 2.1093 0.9926 0.8850 2.9287 3.1826 0.8093 2.6460 2.9017 1.1280 1.1102 0.8243 2.4994 0.9703 0.9890 1.9399 0.9612 3.8264 1.1769 1.5582 0.9566 1.0036 3.3228 1.4175 1.7335 1.1068 2.6005 1.2457 1.2457 1.4643 1.6479 2.0320 1.5741 3.4185 2.2626 2.3443 1.4210 1.6388 1.7751 1.9371 1.9330 2.6245 1.7787 3.2971 2.0033 2.1224 2.3030 1.7706 2.4038 2.3214 3.3974 1.8596 1.6230 2.1371 2.3112 1.9422 1.9167 2.1517 10.4070 1.8098 1.7903 1.8021 4.0644 3.7191 3.5174 1.6445 1.6616 1.9172 1.7307 2.0321 2.2582 2.4041 2.8474 3.2291 1.9519 3.7755 8.9812 9.8584 7.8160 8.5457 10.8868 10.5628 26.0591 21.4093 28.0104 27.8825 6.2456 6.2522 6.2716 6.4730 6.8306 6.8216 6.8268 6.9424 6.9498 6.9562 6.9762 6.9555 7.1443 7.1458 7.1450 7.1842 7.2374 7.3110 7.3099 7.3662 7.3769 7.3755 7.4094 7.5435 7.7269 9.7202
0.5482 2.2669 1.0967 0.3590 1.0869 3.4343 0.2328 2.4771 1.6337 5.5922 1.6270 2.5767 1.1614 0.1472 1.6920 1.5725 7.8368 0.1353 13.5258 0.2917 2.0630 1.2608 7.2620 2.8025 1.4301 3.0603 1.8313 1.8548 0.2660 1.2925 6.6469 0.9966 2.9948 1.7701 1.8890 3.8364 4.0106 95.2743 11.0651 2.1676 1.4748 0.5294 5.3446 7.3314 5.1496 0.4616 17.0062 4.5462 15.0660 14.8550 6.3195 45.9518 43.9945 3.1752 31.1807 1.3726 5.6165 3.0543 2.3667 2.8395 3.0137 29.0630 3.9993 41.0970 55.1433 134.2783 6.4021 4.6460 26.0860 51.7720 4.8178 3.8735 16.9092 40.8017 3.1239 3.2458 16.9279 2.4617 0.0893 0.6405 10.4548 3.2894 5.0872 2.3448 2.9228 0.0298 0.1890 2.2174 2.2242 0.7057 56.0060 1.3169 13.7663 2.3369 3.6104 8.1642 1.8648 2.6467 7.6616 2.5385 16.5389 9.5216 24.1807 112.2817 5.4728 4.4983 5.2564 1.5865 30.5388 127.7850 9.8612 106.5758 20.4377 81.1388 1.5208 54.5864 320.2609 830.6882 564.3378 121.5597 3.7047 283.2709 91.4468 10.6109 74.5406 31.2734 367.8921 2.1502 0.1138 2.5048 80.0721 37.6112 94.2420 3.3734 4.2770 6.0841 2.7101 18.9546 20.6100 12.9357 9.3501 3.2927 21.4988 403.2320 3.6221 11.8830 182.6838 11.9890 8.1904 12.3771 633.6509 81.7370 667.5216 181.1841 63.5221 51.6171 38.2399 23.2888 8.6719 42.2030 40.1226 50.1547 28.5938 26.6798 61.9131 26.0600 36.9170 25.7836 8.9673 4.7803 33.8230 65.3439 41.6577 57.0988 41.1313 3.8508 2.9230 2.2852 2.4092 53.7455
2.3610 2.1143 5.1241 0.6011 6.0246 0.2816 2.2559 2.3898 0.2607 1.0741 0.6740 1.5021 1.7775 1.6014 0.8563 2.5218 2.8425 1.0256 2.5911 1.6829 0.7652 4.5644 1.3268 0.2223 1.0042 5.4621 0.8544 3.4411 0.6702 0.5162 0.5421 0.7183 1.4019 2.2287 1.7219 2.0503 1.8788 0.0938 0.9640 0.5908 0.2764 1.1385 0.4755 1.7491 0.5946 2.2028 0.5331 13.9368 2.8274 4.1110 0.9384 2.9904 2.1978 6.6961 4.7065 7.3801 0.1781 0.7382 0.2391 3.5319 6.2244 2.2608 4.5448 0.7272 2.0022 0.9454 0.7636 13.8987 4.3344 1.6074 0.7881 0.5622 9.2364 1.0419 2.3572 0.5007 2.7440 5.9035 6.3608 2.3543 3.4174 1.9677 0.9072 18.7036 2.8239 32.8839 1.6854 20.1790 0.7734 0.6908 0.9174 5.6361 18.5071 2.3460 5.8642 3.0250 0.8346 2.4460 8.8102 10.1088 11.1447 13.2719 6.0314 1.0869 11.4819 2.7638 2.2728 2.0073 0.2200 2.6525 0.8104 5.6299 7.5196 6.1622 17.5460 3.5221 40.4420 1.9135 16.7252 3.9192 0.7488 6.8459 9.0527 4.6477 0.9760 17.1014 5.0649 15.4535 7.9956 9.9505 8.5526 13.6678 4.1189 19.7884 20.2031 14.1178 17.3259 6.9955 5.7665 13.2303 4.8070 3.2632 6.4322 7.8798 24.7755 22.4069 54.3347 36.7125 37.0257 49.2063 4.6516 17.0300 3.7072 46.9728 155.7488 182.1345 78.0061 112.5300 93.9376 108.5759 95.3329 78.2207 63.3935 55.3715 24.7865 50.8863 112.0284 96.9733 59.1913 34.5293 88.4614 79.4172 127.8295 231.4046 163.3905 57.2524 48.6547 101.3071 45.4615 43.7888
0.7464 0.7498 0.7495 0.7237 0.7485 0.7165 0.7422 0.7453 0.7256 0.7359 0.7121 0.7407 0.6721 0.7320 0.7464 0.7324 0.7404 0.6635 0.6730 0.4055 0.4896 0.7451 0.5376 0.3288 0.1483 0.7401 0.7479 0.7317 0.3509 0.7470 0.1880 0.7144 0.6596 0.3321 0.5923 0.2111 0.2803 0.3519 0.2241 0.1188 0.5586 0.4691 0.4567 0.7254 0.6269 0.6382 0.3910 0.3829 0.6399 0.4808 0.3544 0.5794 0.3230 0.0747 0.3131 0.4953 0.5128 0.1113 0.4452 0.3520 0.1085 0.5096 0.0765 0.3803 0.6475 0.6020 0.7423 0.1047 0.0405 0.3467 0.1255 0.2739 0.0793 0.4146 0.7186 0.4263 0.2014 0.7234 0.6199 0.6524 0.2629 0.7301 0.2789 0.0896 0.3178 0.1036 0.6941 0.2161 0.4986 0.6491 0.3983 0.1245 0.1189 0.5015 0.6357 0.3665 0.7201 0.1843 0.4337 0.7365 0.3716 0.2683 0.6708 0.7373 0.5931 0.4520 0.3699 0.1375 0.7401 0.1885 0.2209 0.5416 0.1464 0.7488 0.2216 0.3915 0.1251 0.7477 0.3506 0.7367 0.1031 0.3977 0.4197 0.3471 0.7458 0.5944 0.7495 0.4648 0.6449 0.3715 0.5226 0.5570 0.6349 0.7499 0.7457 0.7387 0.7459 0.7446 0.7500 0.4449 0.7499 0.7210 0.6844 0.7058 0.5034 0.6438 0.4229 0.7277 0.6128 0.6070 0.4670 0.3404 0.5528 0.1335 0.0546 0.0528 0.0376 0.0946 0.7153 0.7358 0.7373 0.6646 0.7476 0.7500 0.7500 0.2092 0.4122 0.5020 0.5612 0.1945 0.7349 0.6709 0.2422 0.1602 0.1186 0.2591 0.2602 0.2085 0.2064 0.1295
0.8548 0.8570 0.8568 0.8397 0.8562 0.8348 0.8520 0.8540 0.8410 0.8478 0.8318 0.8510 0.8039 0.8453 0.8548 0.8455 0.8508 0.7977 0.8046 0.5771 0.6574 0.8540 0.6992 0.4949 0.2583 0.8506 0.8558 0.8451 0.5195 0.8552 0.3165 0.8334 0.7949 0.4986 0.7440 0.3486 0.4379 0.5206 0.3661 0.2123 0.7168 0.6386 0.6270 0.8408 0.7707 0.7792 0.5622 0.5538 0.7804 0.6494 0.5233 0.7337 0.4883 0.1391 0.4769 0.6624 0.6780 0.2004 0.6161 0.5207 0.1957 0.6752 0.1422 0.5510 0.7861 0.7516 0.8521 0.1895 0.0779 0.5149 0.2231 0.4300 0.1470 0.5862 0.8362 0.5978 0.3352 0.8395 0.7654 0.7896 0.4163 0.8440 0.4361 0.1644 0.4823 0.1877 0.8194 0.3554 0.6654 0.7872 0.5697 0.2214 0.2126 0.6680 0.7773 0.5364 0.8373 0.3112 0.6050 0.8482 0.5419 0.4231 0.8030 0.8488 0.7446 0.6226 0.5400 0.2417 0.8506 0.3172 0.3618 0.7026 0.2554 0.8563 0.3627 0.5627 0.2224 0.8557 0.5191 0.8484 0.1870 0.5691 0.5913 0.5153 0.8544 0.7456 0.8568 0.6346 0.7841 0.5417 0.6864 0.7155 0.7767 0.8571 0.8543 0.8497 0.8544 0.8536 0.8571 0.6158 0.8571 0.8379 0.8126 0.8275 0.6697 0.7833 0.5944 0.8424 0.7599 0.7555 0.6366 0.5079 0.7120 0.2355 0.1035 0.1002 0.0724 0.1728 0.8340 0.8478 0.8488 0.7985 0.8556 0.8571 0.8571 0.3460 0.5838 0.6684 0.7189 0.3257 0.8472 0.8030 0.3900 0.2762 0.2120 0.4115 0.4130 0.3451 0.3422 0.2293
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
6 6 6 6 6 6 6 6 7 6 8 6 1 6 1 6 8 8 8 6 8 6 6 6 6 6 6 6 8 6 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 1.00783 12.00000 15.99491 15.99491 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
13065.3511 27434.8921 35556.2123
1.00000 -0.00091 0.00174 0.00092 0.99997 -0.00742 -0.00173 0.00742 0.99997
1
0.00663 0.00316 0.00244
0.13813 0.06578 0.05076
12.50 16.04 27.43 29.08 32.28 38.79 45.88 53.16 54.05 66.06 84.01 102.05 108.99 111.44 122.43 150.14 189.32 194.87 215.84 240.29 248.37 252.34 274.64 288.67 319.62 341.46 346.80 362.78 373.14 412.47 446.54 476.50 483.11 523.57 537.02 573.20 579.26 650.65 662.92 680.61 686.89 715.27 726.94 739.90 786.18 790.75 811.03 819.56 823.17 872.12 884.25 901.77 911.34 945.29 1043.45 1062.82 1069.12 1086.17 1093.97 1122.14 1174.70 1202.62 1208.97 1216.30 1227.96 1229.38 1238.88 1246.67 1268.24 1293.12 1317.37 1328.09 1353.60 1415.56 1425.81 1439.39 1460.02 1490.86 1492.53 1493.15 1526.56 1535.61 1536.58 1552.69 1558.69 1569.50 1572.74 1581.20 1602.28 1617.01 1631.88 1637.85 1668.84 1677.03 1686.96 1689.45 1692.47 1702.55 1738.51 1739.55 1747.79 1766.65 1780.64 1785.23 1806.48 1822.72 1830.72 1868.67 1909.07 1914.89 1921.34 1924.55 1932.75 1935.05 1957.24 2002.05 2047.97 2057.73 2077.59 2087.75 2094.49 2114.32 2115.86 2154.67 2157.72 2192.17 2213.06 2251.02 2252.52 2252.92 2298.88 2305.55 2328.96 2349.99 2353.63 2354.80 2357.06 2361.31 2361.74 2380.30 2391.51 2391.79 2400.41 2487.89 2569.59 2574.76 2575.73 2611.65 2616.22 2616.74 2787.29 2842.01 2860.48 2864.90 4596.10 4596.83 4610.52 4626.43 4663.18 4663.95 4671.05 4702.02 4705.99 4711.61 4713.74 4740.97 4799.65 4801.64 4804.95 4816.25 4827.12 4841.35 4844.69 4855.64 4860.88 4871.55 4882.81 4920.54 4983.14 5630.87
0.526362
0.558711
0.559655
0.453516
-1653.549013
-1653.516664
-1653.515719
-1653.621859
3.559953D-04
MUNgauss
RevisionA2.1
retrievium
07-Jun-2021
DUDE CCc1ccccc1NC(=O)[C@H]([C@H](C(=O)[O-])OC(=O)c2cccc(c2)C)OC(=O)c3cccc(c3)C C09974305
RHF
6-31G(d)
(6D,10F)
C1
488.170927
|X|Y|Z|
76.619747 117.654893 39.418686
70.830061
26
|36.858105|
|12.405504|36.858105|
|7.446941|12.547228|36.858105|
|5.564504|7.605783|13.724137|36.858105|
|4.100634|5.016053|7.854873|13.768937|36.858105|
|3.720905|4.425597|6.835020|8.002519|13.783127|36.858105|
|4.138589|4.971711|7.874429|6.914348|7.925645|13.768979|36.858105|
|5.653403|7.428968|13.572266|7.945898|6.826255|7.913738|13.678423|36.858105|
|5.532901|6.590922|7.898232|5.185489|4.540359|5.142485|7.789491|13.555504|53.358707|
|4.051455|4.513363|5.125288|3.896229|3.674658|4.332133|6.310258|7.607712|18.994377|36.858105|
|3.349893|3.732084|4.418480|3.613022|3.622118|4.512363|6.576822|6.465493|11.397723|15.920164|73.516695|
|3.733143|3.926095|3.986205|3.131566|2.900524|3.236034|4.217434|5.021722|10.715703|12.451693|14.199854|36.858105|
|3.151951|3.246279|3.352734|2.747477|2.616100|2.951587|3.756481|4.166538|7.920801|8.981780|13.414681|17.680070|0.500000|
|3.397499|3.723326|3.617771|2.896765|2.655242|2.880019|3.587005|4.250127|8.104529|7.467175|10.285805|12.411699|0.245989|36.858105|
|3.832643|4.388480|4.086739|3.194488|2.844038|3.012334|3.722182|4.622711|8.717747|6.830410|9.225106|8.769195|0.173380|17.632390|0.500000|
|2.951877|3.072448|2.892107|2.398768|2.206399|2.346869|2.801783|3.226749|5.687770|4.850482|7.257703|7.485096|0.190539|12.142364|0.242231|36.858105|
|3.148288|3.194860|2.877656|2.383460|2.152696|2.240226|2.632505|3.089879|5.343878|4.205487|6.206959|5.982741|0.146241|8.111656|0.212204|15.480362|73.516695|
|2.514476|2.604315|2.516939|2.140219|2.010054|2.158032|2.546887|2.824905|4.804576|4.214289|6.747141|6.062849|0.179266|8.085236|0.165526|15.584766|15.122109|73.516695|
|2.877844|3.226445|3.303289|2.742515|2.600218|2.884702|3.567599|3.952875|6.943857|6.761630|11.117053|8.238684|0.208859|13.406052|0.257672|7.628392|9.584035|12.492951|73.516695|
|2.568019|2.910469|2.937942|2.510304|2.385347|2.594047|3.077998|3.354403|5.471194|4.767325|8.150379|5.337911|0.138678|8.075702|0.201513|6.240554|8.489753|10.747303|25.796949|36.858105|
|2.579105|2.935651|2.858733|2.449906|2.286319|2.421310|2.813392|3.131602|5.016884|4.072637|6.712416|4.587861|0.115608|7.046402|0.203352|6.123146|9.032446|9.911737|15.262635|15.993460|73.516695|
|2.206172|2.481714|2.577859|2.278384|2.229688|2.455311|2.848598|2.946290|4.562702|3.972399|7.391809|4.139082|0.114682|5.187544|0.130788|4.389753|6.292041|8.212597|14.513945|12.720242|14.295621|36.858105|
|2.138793|2.382982|2.548845|2.274978|2.279563|2.577113|3.008023|2.990330|4.576183|4.133883|8.320514|4.108868|0.119341|4.602151|0.112981|3.845854|5.552519|7.315863|12.424085|7.552324|9.387278|13.722640|36.858105|
|1.872318|2.068873|2.220806|2.035237|2.071852|2.332428|2.633707|2.554568|3.766345|3.267745|6.601903|3.195886|0.093252|3.449554|0.087419|3.036616|4.556196|5.804922|8.240975|5.037724|7.119897|7.964032|13.758859|36.858105|
|1.718829|1.899056|2.008146|1.860501|1.883039|2.075393|2.292342|2.248465|3.272215|2.738126|5.328500|2.717126|0.077809|3.005899|0.078230|2.737792|4.200302|5.215906|6.864899|4.472589|6.789156|6.895994|7.928594|13.755275|36.858105|
|1.750305|1.944273|2.018253|1.859094|1.851444|2.006362|2.214517|2.224555|3.259202|2.682028|5.043547|2.718236|0.076265|3.142238|0.083215|2.907071|4.484601|5.498397|7.130610|5.056328|8.061187|7.880895|6.801465|7.886156|13.701074|36.858105|
|1.965034|2.201958|2.259663|2.040322|1.999068|2.160538|2.429534|2.500929|3.752321|3.112086|5.716122|3.225307|0.088917|3.952274|0.104656|3.600172|5.432816|6.742668|9.412275|7.694136|12.027280|13.722684|7.920965|6.903365|7.993542|13.734889|36.858105|
|1.574852|1.738195|1.785365|1.666053|1.656423|1.767188|1.913749|1.926588|2.783209|2.232441|4.134645|2.268378|0.063263|2.596139|0.070103|2.474257|3.933320|4.643727|5.550211|3.814582|6.556773|5.007058|4.417304|5.007778|7.540739|12.599382|7.554144|36.858105|
|4.377459|4.234288|4.010953|3.120212|2.806018|3.019184|3.803605|4.709678|9.644077|7.849178|9.721533|13.448375|0.257060|8.101610|0.200099|6.774632|11.642439|9.323976|9.563689|4.070343|6.757409|3.243439|3.162411|2.587872|2.274098|2.298530|2.678379|1.978911|73.516695|
|4.074642|3.694736|3.580170|2.889895|2.648011|2.855207|3.517256|4.144523|7.640525|6.079236|8.446610|8.021697|0.207349|5.327302|0.133404|4.972741|8.727344|7.632602|7.303046|3.256884|5.401232|2.748100|2.758077|2.328649|2.050490|2.042449|2.317696|1.779075|25.554369|36.858105|
|3.600905|3.327801|3.407140|2.821322|2.668097|2.954511|3.658337|4.075961|7.181044|6.066214|9.128008|7.001334|0.206808|4.580174|0.112949|4.167148|6.980244|6.815032|6.847984|3.055081|4.950109|2.675339|2.777130|2.371453|2.060772|2.014331|2.249322|1.747971|15.266759|15.998474|73.516695|
|4.018967|3.426689|3.153383|2.612396|2.363473|2.464687|2.901436|3.400517|5.771669|4.237367|6.206620|5.212499|0.135810|4.187021|0.110650|4.290382|8.278497|6.619508|5.851035|2.763183|4.752825|2.352051|2.318745|2.001085|1.802773|1.815316|2.044942|1.612562|14.544199|12.789279|14.228347|36.858105|
|3.854200|3.335551|2.941910|2.449627|2.189803|2.244371|2.601129|3.070968|5.143432|3.726733|5.483873|4.693231|0.119440|4.232830|0.115144|4.691707|10.061999|6.997722|5.775965|2.805993|4.979935|2.346717|2.252450|1.943037|1.777054|1.819371|2.068000|1.629900|12.460637|7.616684|9.440928|13.729318|36.858105|
|3.414287|2.908975|2.552354|2.189548|1.964093|1.983705|2.238070|2.590089|4.123798|2.946478|4.492216|3.497327|0.091264|3.276625|0.090701|3.641665|7.744412|5.675976|4.707984|2.366018|4.254121|2.024308|1.942846|1.708133|1.582870|1.623796|1.822832|1.476786|8.266736|5.063535|7.133612|7.986087|13.715306|36.858105|
|3.186425|2.662470|2.385232|2.086792|1.891248|1.906825|2.123652|2.412375|3.735099|2.659386|4.140550|3.029931|0.080722|2.764653|0.076094|2.968268|5.979806|4.777857|4.111674|2.072252|3.684166|1.813349|1.767203|1.573622|1.457552|1.481281|1.640537|1.352786|6.901236|4.491704|6.772268|6.921895|7.917641|13.787438|36.858105|
|3.266302|2.701002|2.488467|2.181008|1.997034|2.033731|2.274127|2.557053|3.945196|2.820348|4.418068|3.147270|0.085020|2.744401|0.074550|2.850206|5.512837|4.641231|4.130242|2.051304|3.582983|1.813326|1.796441|1.602356|1.470265|1.477594|1.626998|1.341606|7.166558|5.066833|7.988544|7.892434|6.772878|7.870725|13.657985|36.858105|
|3.644192|3.030809|2.843660|2.435849|2.234013|2.316066|2.656972|3.015260|4.809921|3.483211|5.352756|3.941617|0.106597|3.241221|0.086534|3.283660|6.203508|5.295292|4.799860|2.319995|3.987667|2.035090|2.033466|1.791942|1.622337|1.620824|1.794864|1.453629|9.450418|7.692325|11.824570|13.680819|7.880062|6.895524|8.001045|13.776459|36.858105|
|2.817550|2.353541|2.211753|1.992382|1.851141|1.878030|2.057026|2.255893|3.364238|2.404261|3.870382|2.589303|0.070909|2.279751|0.062055|2.337353|4.428007|3.887196|3.539194|1.780367|3.102857|1.604412|1.603144|1.450670|1.336579|1.335789|1.453062|1.221261|5.569140|3.810320|6.472229|5.002498|4.405125|5.008536|7.544112|12.600117|7.543289|36.858105|
|17.547918|8.775746|5.456416|4.396582|3.387327|3.094788|3.392203|4.406342|6.151709|3.531924|5.239484|3.437127|0.081356|3.249876|0.102601|2.932370|5.739717|4.416266|4.843004|2.471898|4.500032|2.111907|2.020646|1.774464|1.645571|1.691096|1.902569|1.534377|7.294256|3.805822|5.846100|3.972661|4.040576|3.699824|3.397535|3.344264|3.589626|2.857342|0.500000|
|17.560334|8.700164|6.688135|4.890864|3.858404|3.708024|4.320846|5.942917|8.714677|4.664407|6.644564|4.349837|0.101063|3.736233|0.113977|3.234463|6.101599|4.874090|5.495889|2.683335|4.712358|2.293268|2.244420|1.949617|1.770716|1.791318|2.014969|1.598979|9.638542|5.201173|7.978752|5.064517|4.586131|3.891063|3.632904|3.840184|4.504920|3.214193|0.302176|0.500000|
|17.550082|8.782433|6.771797|5.824622|4.309903|3.766432|3.976806|5.067984|6.283864|3.520686|5.387434|3.193196|0.077229|2.890315|0.088349|2.546111|4.766198|3.947822|4.489624|2.275558|4.037630|1.999641|1.960957|1.741326|1.602860|1.621295|1.796571|1.467839|6.474073|3.540651|5.790928|3.521867|3.316671|3.036422|2.942540|3.073951|3.363906|2.753529|0.300710|0.302476|0.500000|
|8.818527|17.543016|8.833586|5.741069|4.223023|3.953906|4.622351|6.867667|9.746321|4.970819|7.050274|4.493313|0.099776|4.483942|0.156573|3.604937|6.729080|5.272991|6.668913|3.381010|6.171910|2.783098|2.612419|2.228372|2.046683|2.121362|2.449376|1.884301|8.555834|3.936750|6.118460|3.607247|3.621378|3.084743|2.734518|2.720824|3.067637|2.326293|0.213501|0.207429|0.172911|0.500000|
|8.886890|17.556122|8.968412|7.383936|4.821958|4.023540|4.212785|5.611610|6.658369|3.656733|5.608797|3.257882|0.076881|3.199091|0.104168|2.717975|5.052640|4.155477|5.062648|2.651737|4.833510|2.296266|2.190657|1.929800|1.796461|1.850157|2.079663|1.675489|6.140464|3.069695|4.977292|2.922191|2.905121|2.615379|2.413130|2.417438|2.639305|2.144534|0.213773|0.172775|0.212548|0.306355|0.500000|
|5.465177|7.149366|8.967977|17.688791|8.942763|5.675309|4.971200|5.652891|5.720187|3.276868|5.388763|2.761260|0.067798|2.611662|0.080419|2.218692|3.978679|3.523317|4.370994|2.290463|4.041718|2.081074|2.055371|1.855103|1.718727|1.730914|1.893330|1.570683|4.985107|2.614173|4.487513|2.434176|2.322621|2.115439|2.023788|2.092932|2.291116|1.926126|0.125039|0.125994|0.166898|0.148054|0.228284|0.500000|
|3.499015|4.102291|5.610673|8.905700|17.709349|8.889880|5.633362|4.927100|4.918929|3.050764|5.411378|2.493191|0.063434|2.314963|0.068460|1.965014|3.421604|3.213519|4.060290|2.128778|3.650909|2.017224|2.062611|1.905992|1.751329|1.720636|1.836466|1.556886|4.311337|2.314761|4.156171|2.102874|1.963274|1.787305|1.734249|1.826099|2.013414|1.714898|0.082930|0.090826|0.104298|0.097695|0.114704|0.215440|0.500000|
|3.091736|3.540568|4.931362|5.666525|8.911992|17.704644|8.965676|5.644243|5.677237|3.771399|7.293211|2.897301|0.075394|2.593732|0.074043|2.149420|3.624653|3.573209|4.714835|2.409663|3.973531|2.339344|2.498710|2.310364|2.054699|1.959796|2.075255|1.731645|4.765542|2.573394|4.809866|2.233465|2.034192|1.813407|1.755453|1.876663|2.123337|1.753393|0.073400|0.086313|0.087480|0.090076|0.091409|0.124403|0.213656|0.500000|
|3.541270|4.060906|5.629896|4.982347|5.649491|8.926828|17.830692|8.942951|9.709609|6.985476|15.259436|4.488607|0.115206|3.708047|0.102641|2.881383|4.700492|4.745831|6.790518|3.228334|5.096203|3.052655|3.342932|2.917662|2.476710|2.345990|2.557484|1.999751|6.854366|3.604343|6.907385|2.895617|2.567684|2.195994|2.085499|2.246622|2.648868|2.034243|0.083092|0.105462|0.093850|0.109510|0.096845|0.107984|0.124044|0.216294|0.500000|
|6.802734|7.738434|7.483252|4.858273|4.046343|4.281731|5.768176|9.295615|26.125663|9.569768|10.926313|7.837890|0.154879|6.228516|0.197877|4.519952|7.931677|6.515631|8.615864|3.893561|6.595203|3.159112|3.075611|2.545462|2.251878|2.278773|2.641763|1.969627|15.207273|6.292276|9.537674|4.908917|4.471366|3.493806|3.090016|3.213011|3.925694|2.669985|0.154953|0.230074|0.144913|0.253925|0.150892|0.114836|0.091791|0.098225|0.145455|0.500000|
|2.304366|2.554538|2.774305|2.443858|2.458162|2.836811|3.410727|3.362796|5.268088|5.065460|10.840507|4.915497|0.147447|5.144514|0.121661|4.100329|5.835343|7.722461|14.125368|6.970206|8.651016|8.921986|17.762669|8.888677|5.637297|4.918296|5.643761|3.537589|6.404597|3.142230|5.729702|2.562921|2.439193|2.074863|1.891702|1.945068|2.236544|1.728579|0.059802|0.068125|0.058570|0.077468|0.064194|0.060544|0.061089|0.076168|0.108579|0.096064|0.500000|
|1.804397|1.976964|2.146862|1.986706|2.051261|2.335070|2.618862|2.483246|3.614784|3.139242|6.508621|3.012098|0.089229|3.109501|0.078748|2.749437|4.172597|5.244721|7.122898|4.094377|5.939067|5.655730|8.926897|17.708338|8.921939|5.625584|4.967076|4.087521|4.378352|2.261823|4.169213|1.940140|1.860859|1.642014|1.527938|1.569478|1.757686|1.431817|0.047268|0.052374|0.047006|0.058372|0.051179|0.050168|0.052647|0.065243|0.081859|0.067324|0.214235|0.500000|
|1.578062|1.732044|1.834387|1.721128|1.755050|1.927725|2.096245|2.036240|2.921906|2.411978|4.695558|2.378478|0.068279|2.576114|0.067566|2.379664|3.712760|4.521484|5.658465|3.569591|5.601219|4.961026|5.645443|8.932459|17.679947|8.911605|5.666034|6.996905|3.606732|1.856480|3.336202|1.647552|1.620889|1.457259|1.352210|1.366451|1.498898|1.252289|0.042015|0.045041|0.041196|0.051338|0.045791|0.044386|0.045765|0.053556|0.062767|0.055976|0.124070|0.215893|0.500000|
|1.966927|2.205731|2.218455|2.001088|1.935279|2.057451|2.297374|2.406841|3.609847|2.919190|5.205726|3.074188|0.083197|3.870064|0.105701|3.638934|5.624474|6.683757|8.654189|7.243441|13.631156|8.986424|5.659114|4.969533|5.658766|8.889035|17.734874|6.967880|4.657480|2.253904|3.830637|2.021001|2.077903|1.843076|1.647382|1.616578|1.768777|1.440033|0.053473|0.055610|0.049759|0.068747|0.058351|0.052094|0.049511|0.054490|0.066026|0.071933|0.124639|0.107793|0.124109|0.500000|
|1.497265|1.633705|1.666135|1.552564|1.539274|1.638353|1.775312|1.794082|2.608562|2.097195|3.861255|2.166696|0.061008|2.471634|0.066112|2.421541|3.858608|4.623436|5.195987|3.510574|6.076331|4.439393|3.969331|4.443495|6.258143|8.829841|6.252859|17.521408|3.391171|1.727006|3.015532|1.576024|1.598959|1.455545|1.333899|1.319343|1.423780|1.202430|0.040706|0.042377|0.038794|0.049127|0.043691|0.040781|0.040243|0.044595|0.051558|0.051632|0.090433|0.103734|0.168212|0.166986|0.500000|
|1.601544|1.777809|1.809466|1.689476|1.666644|1.759415|1.897614|1.929658|2.778431|2.195049|4.006185|2.231882|0.061329|2.589636|0.071291|2.471492|3.982657|4.557143|5.439187|3.802708|6.854558|4.701408|3.953090|4.193975|5.636295|8.834733|7.103869|17.566060|3.495254|1.756547|3.040507|1.603325|1.633831|1.484834|1.355203|1.336379|1.442199|1.214419|0.043556|0.044857|0.041375|0.053786|0.047933|0.044497|0.043559|0.047591|0.054439|0.055023|0.090137|0.096687|0.143091|0.212131|0.302239|0.500000|
|1.493380|1.647155|1.705861|1.609744|1.615638|1.725110|1.847516|1.836781|2.616797|2.085775|3.900140|2.085351|0.058243|2.333305|0.063245|2.206093|3.536830|4.111664|4.928665|3.268031|5.573502|4.192183|3.950383|4.694360|7.072764|8.824491|5.645605|17.550073|3.252614|1.660815|2.922132|1.507655|1.514347|1.378332|1.271975|1.266955|1.370381|1.160805|0.040294|0.042019|0.038929|0.049129|0.044281|0.042203|0.042460|0.047371|0.053681|0.051175|0.090042|0.111515|0.212288|0.142842|0.301975|0.301544|0.500000|
|3.796911|3.450888|3.015060|2.483289|2.211371|2.271357|2.652997|3.164076|5.425717|3.988313|5.778554|5.309991|0.130835|5.147881|0.140842|6.087658|14.618842|8.459587|6.655991|3.228526|5.816862|2.618870|2.462374|2.094149|1.918665|1.986538|2.295052|1.771054|14.039964|7.020170|8.746043|8.891719|17.691729|8.842014|5.623389|4.898275|5.616125|3.527143|0.110925|0.122084|0.088984|0.108286|0.083496|0.065234|0.054881|0.057025|0.072840|0.132704|0.073654|0.055044|0.048206|0.064579|0.048225|0.049508|0.045334|0.500000|
|3.134449|2.733619|2.375755|2.056923|1.843198|1.848693|2.066307|2.382055|3.746106|2.675612|4.117677|3.159812|0.082340|3.100574|0.086994|3.531052|7.737702|5.515896|4.495221|2.308673|4.224935|1.973247|1.870972|1.651369|1.545941|1.600098|1.798612|1.466935|7.136311|4.113469|5.960815|5.667333|8.926177|17.716793|8.930439|5.618093|4.963797|4.089993|0.096312|0.095618|0.077567|0.081343|0.069587|0.055719|0.046874|0.047069|0.056173|0.087681|0.054836|0.043864|0.039570|0.051021|0.040281|0.041183|0.037943|0.213622|0.500000|
|2.837799|2.395365|2.148772|1.911891|1.739758|1.741550|1.912278|2.148498|3.259566|2.316822|3.661252|2.595194|0.069504|2.418520|0.066982|2.600519|5.216959|4.242296|3.665531|1.876683|3.357527|1.658451|1.613799|1.450370|1.353717|1.378200|1.517049|1.269134|5.684217|3.581524|5.588220|4.973972|5.640112|8.945804|17.674440|8.905686|5.672262|7.018249|0.084891|0.087166|0.074094|0.067915|0.061438|0.052027|0.044734|0.044794|0.052062|0.074022|0.047602|0.039155|0.035054|0.042462|0.034846|0.035382|0.033228|0.123827|0.216083|0.500000|
|3.480259|2.931801|2.850913|2.469290|2.303766|2.419245|2.775656|3.077371|4.824634|3.530594|5.547761|3.831090|0.105959|3.066221|0.081173|3.016954|5.509172|4.957388|4.665321|2.244340|3.806453|1.999430|2.030621|1.799950|1.618626|1.600398|1.757986|1.431511|8.680063|7.210713|13.203968|8.953571|5.639233|4.964974|5.659951|8.904390|17.726991|6.948972|0.092186|0.119488|0.091558|0.080975|0.070857|0.063918|0.057687|0.062039|0.077682|0.105663|0.062561|0.049516|0.041684|0.047711|0.038878|0.039266|0.037670|0.124177|0.107730|0.124182|0.500000|
|2.454384|2.099120|1.978845|1.795432|1.679401|1.706786|1.860912|2.022409|3.012185|2.182308|3.549617|2.369997|0.065661|2.121868|0.057457|2.212628|4.187887|3.730846|3.324052|1.686477|2.945521|1.528858|1.526102|1.388628|1.285309|1.285589|1.393257|1.180769|4.996397|3.344653|5.715716|4.269723|3.948528|4.607986|6.763472|8.825161|5.831546|17.535464|0.069547|0.076376|0.066469|0.058113|0.053644|0.048344|0.043463|0.044574|0.051421|0.065930|0.045463|0.038085|0.033547|0.038411|0.032437|0.032587|0.031178|0.090021|0.108860|0.194294|0.149838|0.500000|
|2.758402|2.323460|2.232975|2.022712|1.901675|1.946522|2.131295|2.305272|3.413459|2.455692|3.997367|2.600428|0.071992|2.247853|0.060749|2.267636|4.211165|3.801800|3.529794|1.765511|3.047126|1.603910|1.619646|1.469835|1.347030|1.336395|1.447180|1.218073|5.501285|3.841023|6.848099|4.737998|3.944152|4.165066|5.566660|8.839520|7.240763|17.574030|0.075833|0.088020|0.075776|0.063255|0.058559|0.053913|0.048945|0.050750|0.058937|0.074047|0.048800|0.040554|0.035123|0.039586|0.033267|0.033520|0.032256|0.089914|0.095901|0.140648|0.220681|0.301835|0.500000|
|2.882381|2.369567|2.205119|2.006147|1.852780|1.854238|2.006084|2.205032|3.230205|2.264941|3.647953|2.397423|0.064787|2.138957|0.059068|2.171999|4.138352|3.589412|3.333369|1.691125|2.966881|1.525629|1.518857|1.378880|1.276505|1.279105|1.389478|1.174581|5.111683|3.378866|5.700999|4.308488|3.950169|4.562895|6.628364|8.821083|5.916752|17.525914|0.082177|0.089708|0.079617|0.064304|0.060606|0.054475|0.047939|0.047991|0.054490|0.071423|0.045268|0.037764|0.033283|0.038376|0.032059|0.032558|0.031076|0.089930|0.107391|0.186913|0.152975|0.302184|0.301853|0.500000|
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