Version2.4 2021-05-09T02:35:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1OC[C@@H](CS(=O)(=O)[O-])O)OC[C@@H](CS(=O)(=O)[O-])O C25664527 RHF 6-31G(d) (6D,7F) c1cc(ccc1OC[C@@H](CS(=O)(=O)[O-])O)OC[C@@H](CS(=O)(=O)[O-])O C01[X(C12H16O10S2)] 114 C1 400 O[C@H](CS(=O)(=O)[O-])COc1ccc(cc1)OC[C@@H](CS(=O)(=O)[O-])O O[C@H](CS(=O)(=O)[O-])COc1ccc(cc1)OC[C@@H](CS(=O)(=O)[O-])O O[C@@H](COc1ccc(OC[C@H](O)C[S]([O-])(=O)=O)cc1)C[S]([O-])(=O)=O InChIKey=ONIDOSJACJFBTP-UWVGGRQHSA-L InChI=1S/C12H18O10S2/c13-9(7-23(15,16)17)5-21-11-1-2-12(4-3-11)22-6-10(14)8-24(18,19)20/h1-4,9-10,13-14H,5-8H2,(H,15,16,17)(H,18,19,20)/p-2/t9-,10-/m0/s1 InChI=1/C12H18O10S2/c13-9(7-23(15,16)17)5-21-11-1-2-12(4-3-11)22-6-10(14)8-24(18,19)20/h1-4,9-10,13-14H,5-8H2,(H,15,16,17)(H,18,19,20)/p-2/t9-,10-/m0/s1/fC12H16O10S2/q-2 c1cc(ccc1OC[C@@H](CS(=O)(=O)[O-])O)OC[C@@H](CS(=O)(=O)[O-])O C01[X(C12H16O10S2)] 114 C01 400 O[C@H](CS(=O)(=O)[O-])COc1ccc(cc1)OC[C@@H](CS(=O)(=O)[O-])O [O][S]([O])([O])C[C@H](CO[C]1[CH][CH][C]([CH][CH]1)OC[C@@H](C[S]([O])([O])[O])O)O [O][S]([O])([O])C[C@@H](O)CO[C]1[CH][CH][C]([CH][CH]1)OC[C@H](O)C[S]([O])([O])[O] InChIKey=MZBXPDCVLBCIOM-UWVGGRQHSA-N InChI=1S/C12H16O10S2/c13-9(7-23(15,16)17)5-21-11-1-2-12(4-3-11)22-6-10(14)8-24(18,19)20/h1-4,9-10,13-14H,5-8H2/t9-,10-/m0/s1 InChI=1/C12H16O10S2/c13-9(7-23(15,16)17)5-21-11-1-2-12(4-3-11)22-6-10(14)8-24(18,19)20/h1-4,9-10,13-14H,5-8H2/t9-,10-/m0/s1 2300.1730722944 -2007.3070206 1-A 26407.0635 101 299 400 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97775 -91.97775 -20.43322 -20.43322 -20.37238 -20.37238 -20.31925 -20.31925 -20.31430 -20.31429 -20.31301 -20.31300 -11.14645 -11.14643 -11.12847 -11.12847 -11.11548 -11.11548 -11.09103 -11.09101 -11.08676 -11.08674 -11.06323 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11.45835
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384.01849 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 10.1244 23.1985 27.6497 28.3335 43.2980 54.1226 82.2025 82.5017 90.0145 99.5946 115.4444 153.2445 180.6161 193.9643 196.9097 222.4131 240.5756 285.2735 310.9863 321.4201 322.9059 372.5109 378.8311 416.3204 464.8539 471.5969 484.4359 524.6707 529.0432 536.9569 559.3865 569.7628 570.6185 587.2294 593.5504 602.4416 656.0010 678.4408 679.6969 689.4294 693.2679 709.1534 786.6117 838.7161 881.1990 890.3697 916.5615 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5.1676 1.7549 2.3598 2.4108 1.9647 2.0343 1.3871 1.3242 2.6568 7.7809 5.5889 3.1137 2.5083 2.4361 2.2735 2.2189 2.9942 2.9127 3.0853 3.1585 2.6898 1.1503 2.3792 2.3182 2.9452 2.9020 6.3310 6.3163 1.2018 1.2745 2.7032 1.1897 1.2207 7.7378 1.3821 1.2899 1.2928 1.3268 1.3268 1.2894 1.2942 3.0119 1.1145 1.1165 1.5044 1.5447 1.1779 1.0932 2.2992 6.6017 5.7503 1.0580 1.0581 1.0862 1.0862 1.0599 1.0599 1.1057 1.1057 1.1066 1.1066 1.0892 1.0906 1.0939 1.0940 1.0667 1.0667 0.0007 0.0026 0.0035 0.0042 0.0062 0.0159 0.0238 0.0245 0.0291 0.0410 0.0685 0.0760 0.0678 0.0740 0.1490 0.2040 0.2732 0.3348 0.2848 0.5674 0.5448 0.2973 0.2809 0.6588 0.6176 0.4122 0.6091 0.4460 0.4874 0.7468 0.7686 2.1340 1.9278 0.4893 0.9913 1.0368 1.6900 0.3439 0.3083 0.9864 1.3322 1.7783 1.3434 2.5769 2.4796 2.3210 0.6207 2.6209 0.9196 1.2805 1.3138 1.2073 1.2562 0.9087 0.8960 1.9094 5.7215 4.1155 2.3067 1.8677 1.9811 1.8568 1.8497 2.5342 2.5044 2.8079 2.8861 2.5757 1.1344 2.4020 2.3413 3.0489 3.0065 6.9193 6.9033 1.3770 1.4607 3.1125 1.4030 1.4417 9.3614 1.7293 1.6742 1.6787 1.8494 1.8498 1.8391 1.8465 4.4488 1.6823 1.6854 2.4092 2.4766 1.9028 1.7755 3.9145 12.3108 11.3758 6.3573 6.3593 6.6286 6.6287 6.5446 6.5447 6.8629 6.8636 7.0624 7.0626 7.3240 7.3424 7.4612 7.4683 9.7600 9.7625 4.3938 4.8825 1.7035 6.7363 0.2678 0.4331 1.4028 6.0393 0.0964 0.6268 0.8550 8.4739 0.5851 6.2797 7.1019 1.5718 12.3876 2.2930 4.5384 0.0560 1.2132 0.1185 7.4163 0.1442 5.5247 0.0283 1.0992 3.5617 13.7409 2.7151 51.8269 41.6160 11.1747 5.0858 0.0844 64.6611 0.0172 321.0761 23.8936 131.6084 8.0279 2.8696 0.0508 195.2064 5.1732 79.7012 0.2694 0.2420 72.9200 15.3767 0.7922 15.5150 46.6355 0.4187 0.0011 6.3673 529.0555 1.0884 6.9472 8.8489 20.5183 38.7757 36.7060 29.5561 182.7106 34.3496 0.7495 21.1547 0.7736 41.3486 338.5594 207.0852 330.2100 232.1502 367.1619 16.7015 182.2180 799.5304 2.0923 2.3867 0.0474 0.3946 15.0770 52.7411 66.6207 114.3619 120.9152 4.3901 6.0280 0.4765 2.8431 22.3068 37.9744 146.9925 0.0222 409.4046 0.0014 0.0149 56.6696 6.8534 7.5891 11.6892 0.1192 48.6543 6.2866 113.8175 1.6366 77.4797 32.1499 0.0002 37.9187 0.0007 668.8357 4.6028 0.0101 0.0142 1.8826 0.7451 4.0073 0.0180 1.3210 0.1906 0.3577 0.6411 1.4663 0.2093 0.9172 0.0034 0.0477 1.7838 0.0016 0.0098 1.1462 0.8131 1.0221 0.5997 1.1265 4.0913 0.0772 0.0200 0.6375 1.7814 0.4364 2.7638 0.3745 0.1761 3.1788 0.3088 2.7705 0.1087 6.8856 0.1061 2.5415 0.1069 5.3249 4.6782 2.6542 0.1369 14.5865 0.3835 2.2789 35.7732 0.8889 6.0040 14.3873 1.8337 13.9145 3.5488 0.1988 0.1308 0.2175 21.3171 5.1757 3.2815 4.4745 2.1603 0.1040 6.8524 0.3030 2.1170 11.8114 0.0173 9.0226 9.9310 1.4935 6.8717 5.4706 2.6501 2.4617 1.0981 1.8400 0.2909 4.7560 18.8396 26.8661 5.9826 12.8707 1.9078 3.6941 0.8289 0.9848 6.1743 0.0059 24.3224 0.1868 0.6334 8.3464 0.1356 22.9180 0.0350 8.3781 74.6157 2.9996 79.0479 99.5719 82.7474 142.4850 2.5196 11.0738 1.0672 95.5798 3.5527 0.0007 128.7540 0.0023 218.1713 4.1456 129.7028 0.7497 0.7319 0.7500 0.7500 0.7500 0.7158 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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 6 6 6 6 6 6 8 6 6 1 6 16 8 8 8 8 8 6 6 1 6 16 8 8 8 8 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 15.99491 12.00000 12.00000 1.00783 12.00000 31.97207 15.99491 15.99491 15.99491 15.99491 15.99491 12.00000 12.00000 1.00783 12.00000 31.97207 15.99491 15.99491 15.99491 15.99491 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
1496.5851 48936.5387 49183.4439 1.00000 0.00200 0.00000 -0.00200 1.00000 0.00000 -0.00000 -0.00000 1.00000 1 0.05787 0.00177 0.00176 1.20591 0.03688 0.03669 14.57 33.38 39.78 40.77 62.30 77.87 118.27 118.70 129.51 143.29 166.10 220.48 259.87 279.07 283.31 320.00 346.13 410.44 447.44 462.45 464.59 535.96 545.05 598.99 668.82 678.52 697.00 754.88 761.18 772.56 804.83 819.76 820.99 844.89 853.99 866.78 943.84 976.12 977.93 991.94 997.46 1020.31 1131.76 1206.73 1267.85 1281.04 1318.73 1334.90 1356.89 1380.75 1383.72 1469.37 1472.99 1517.17 1541.85 1589.06 1607.34 1608.48 1613.34 1617.48 1690.35 1693.98 1711.39 1724.45 1738.10 1788.19 1791.78 1834.25 1861.48 1883.39 1883.74 1907.12 1907.89 1959.59 1959.59 2006.40 2006.68 2011.34 2035.52 2037.07 2061.72 2096.64 2135.42 2135.93 2213.02 2213.25 2238.59 2238.95 2278.07 2302.92 2302.97 2372.07 2373.39 2382.36 2388.77 2445.77 2559.67 2636.41 4594.77 4595.35 4630.50 4630.50 4657.81 4657.83 4669.88 4670.10 4735.28 4735.33 4860.59 4863.49 4895.32 4897.48 5669.98 5670.64 0.321926 0.343850 0.344794 0.265354 -2006.985094 -2006.963171 -2006.962227 -2007.041666 2.664397D-04
MUNgauss RevisionA2.1 retrievium 09-May-2021 DUDE c1cc(ccc1OC[C@@H](CS(=O)(=O)[O-])O)OC[C@@H](CS(=O)(=O)[O-])O C25664527 RHF 6-31G(d) (6D,10F) C1 384.018491 |X|Y|Z| 24.903995 159.128370 21.564075
44.046948 6 6 6
|36.858105| |13.753542|36.858105| |7.882474|13.738973|36.858105| |6.883871|7.991006|13.705466|36.858105| |7.991006|6.935269|7.914469|13.753543|36.858105| |13.705467|7.914469|6.783188|7.882474|13.738972|36.858105| |7.829398|5.182769|4.583295|5.270180|8.183270|14.101964|73.516695| |6.680607|4.498150|3.766154|3.970346|5.251256|7.991859|24.126441|36.858105| |4.382196|3.328628|2.955299|3.176796|4.057189|5.200154|14.211237|12.545694|36.858105| |4.032823|3.145676|2.868261|3.147800|4.042183|4.928863|13.249746|8.962301|17.532033|0.500000| |3.634313|2.878660|2.527734|2.618636|3.151093|3.911888|9.096603|7.629532|12.436352|0.246758|36.858105| |2.741020|2.286047|2.078337|2.174561|2.555967|2.969884|6.577579|4.615580|6.845209|0.181343|10.613341|388.023441| |2.449352|2.084614|1.885331|1.934736|2.216396|2.558115|5.402986|3.752554|4.833011|0.125178|7.384435|93.400688|73.516695| 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|2.149629|2.533678|2.880761|2.608365|2.195548|2.027701|3.156668|1.638374|1.462367|0.039978|1.352553|8.599687|2.036311|2.128487|2.128203|2.564504|6.384106|4.252556|6.296664|0.162876|7.397544|92.468808|13.872852|73.516695| |2.164180|2.545014|2.900532|2.639125|2.221931|2.047577|3.189032|1.651083|1.473746|0.040789|1.364454|8.690405|2.054427|2.128195|2.178518|2.542423|6.393434|4.243515|5.992657|0.189565|7.367948|93.302172|13.870883|13.894333|73.516695| |3.068478|3.891702|4.692842|3.905123|3.077502|2.809336|4.176385|2.128288|1.839486|0.049707|1.672039|10.362531|2.430714|2.564497|2.542421|3.223763|11.993909|8.081641|13.631351|0.257950|7.869547|42.054139|7.696105|12.170253|8.765913|73.516695| |17.756309|8.980258|5.643531|4.961152|5.657328|8.867126|12.425057|7.389492|4.666237|0.114969|4.060992|20.957103|4.748767|4.882093|4.950203|7.140660|7.612118|3.329131|2.795832|0.078025|2.333770|14.161760|3.160581|3.531117|3.549630|4.884454|0.500000| |8.904308|17.727676|8.990890|5.682855|4.985109|5.632391|7.420370|3.889799|2.969869|0.077570|2.671195|15.227979|3.539209|3.633590|3.681835|4.881846|13.479838|4.866483|4.073800|0.116673|3.102770|18.422737|3.935993|4.645527|4.644929|7.163825|0.216483|0.500000| |4.961152|5.657328|8.867125|17.756309|8.980258|5.643530|7.612118|3.329131|2.795832|0.078025|2.333770|14.161729|3.160580|3.531080|3.549637|4.884459|12.425056|7.389491|4.666236|0.114969|4.060989|20.957119|4.748754|4.882098|4.950231|7.140660|0.107719|0.124462|0.500000| |5.682856|4.985109|5.632391|8.904308|17.727676|8.990890|13.479838|4.866483|4.073799|0.116673|3.102770|18.422681|3.935987|4.645448|4.644956|7.163839|7.420370|3.889799|2.969869|0.077570|2.671194|15.227991|3.539202|3.633595|3.681853|4.881844|0.124462|0.108083|0.216483|0.500000| |6.750586|4.588603|3.732543|3.793246|4.778090|7.076305|16.574061|17.524331|8.874797|0.211232|7.170782|31.336038|6.618453|6.786296|7.486377|10.271920|5.335067|2.554735|2.185235|0.060854|1.919632|11.841692|2.712494|2.910482|2.977995|3.754371|0.224973|0.112950|0.088323|0.120123|0.500000| |6.788683|4.614397|3.754509|3.817930|4.812816|7.126893|16.520824|17.545507|8.914084|0.175202|6.828704|30.162072|6.438746|7.174905|6.591383|13.300704|5.358748|2.569347|2.197311|0.060024|1.922908|11.831859|2.712726|2.952601|2.924933|3.878962|0.225068|0.113442|0.088846|0.120914|0.299495|0.500000| |3.685728|2.930232|2.541340|2.591167|3.072327|3.834301|8.551090|7.056376|8.761657|0.209405|17.576433|57.875465|12.037509|9.755801|12.343690|10.098292|3.875645|1.933287|1.714228|0.047787|1.545795|9.789805|2.275168|2.416882|2.464130|2.977674|0.116929|0.076380|0.063923|0.082704|0.220393|0.170522|0.500000| |3.575470|2.857131|2.482904|2.530592|2.991903|3.714124|8.247499|6.816270|8.832010|0.173994|17.570075|57.530035|12.465948|11.890984|9.725747|12.891727|3.796888|1.898869|1.687710|0.046524|1.520537|9.632084|2.241631|2.403227|2.397287|2.982273|0.113364|0.074672|0.062581|0.080715|0.173242|0.199599|0.300137|0.500000| |3.278421|2.669774|2.463621|2.671168|3.284008|3.813466|9.090148|5.996865|9.971195|0.222984|7.732479|50.259474|8.707042|17.515706|9.862538|35.397308|3.736743|1.925748|1.685027|0.045629|1.545525|9.666045|2.279411|2.392634|2.374190|2.956411|0.094125|0.067271|0.067616|0.095222|0.132187|0.157033|0.151299|0.197256|0.500000| |3.793247|4.778090|7.076305|6.750587|4.588603|3.732544|5.335067|2.554735|2.185235|0.060854|1.919633|11.841666|2.712496|2.910459|2.977991|3.754374|16.574061|17.524331|8.874797|0.211232|7.170783|31.336200|6.618425|6.786370|7.486463|10.271920|0.088323|0.120123|0.224973|0.112950|0.070816|0.069310|0.053691|0.051939|0.053227|0.500000| |3.817929|4.812815|7.126890|6.788679|4.614396|3.754508|5.358747|2.569346|2.197311|0.060024|1.922908|11.831847|2.712726|2.952585|2.924936|3.878964|16.520822|17.545507|8.914082|0.175202|6.828691|30.161988|6.438751|7.174876|6.591361|13.300723|0.088846|0.120914|0.225068|0.113442|0.069310|0.071674|0.052938|0.052817|0.054790|0.299495|0.500000| |2.591172|3.072333|3.834312|3.685744|2.930242|2.541347|3.875654|1.933291|1.714231|0.047787|1.545797|9.789800|2.275172|2.416869|2.464131|2.977681|8.551110|7.056414|8.761650|0.209404|17.576431|57.875475|12.037277|9.755822|12.343935|10.098302|0.063923|0.082704|0.116930|0.076380|0.053691|0.052938|0.043224|0.042091|0.043056|0.220395|0.170523|0.500000| |2.530583|2.991892|3.714103|3.575443|2.857114|2.482892|3.796871|1.898863|1.687704|0.046524|1.520533|9.632048|2.241625|2.403208|2.397281|2.982265|8.247460|6.816206|8.832018|0.173995|17.570075|57.530025|12.466153|11.890761|9.725772|12.891864|0.062581|0.080715|0.113362|0.074671|0.051939|0.052816|0.042090|0.041809|0.043112|0.173240|0.199596|0.300137|0.500000| |2.671161|3.283996|3.813457|3.278421|2.669774|2.463618|3.736740|1.925745|1.685025|0.045629|1.545523|9.666033|2.279410|2.392628|2.374186|2.956411|9.090108|5.996866|9.971155|0.222981|7.732533|50.259058|8.707222|17.516134|9.862017|35.397310|0.067616|0.095222|0.094125|0.067271|0.053227|0.054789|0.043056|0.043112|0.042658|0.132187|0.157034|0.151299|0.197262|0.500000|
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