Version2.4 2021-04-30T12:03:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 03-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1c(cc(cc1Br)C[NH2+]CCCS(=O)(=O)N)Br C45069515 RHF 6-31G(d) (6D,7F) COc1c(cc(cc1Br)C[NH2+]CCCS(=O)(=O)N)Br C01[X(C11H17Br2N2O3S1)] 102 C1 353 COc1c(Br)cc(cc1Br)C[NH2+]CCCS(=O)(=O)N COc1c(Br)cc(cc1Br)C[NH2+]CCCS(=O)(=O)N COc1c(Br)cc(C[NH2+]CCC[S](N)(=O)=O)cc1Br InChIKey=XPDONJMNNJTLDF-UHFFFAOYSA-O InChI=1S/C11H16Br2N2O3S/c1-18-11-9(12)5-8(6-10(11)13)7-15-3-2-4-19(14,16)17/h5-6,15H,2-4,7H2,1H3,(H2,14,16,17)/p+1 InChI=1/C11H16Br2N2O3S/c1-18-11-9(12)5-8(6-10(11)13)7-15-3-2-4-19(14,16)17/h5-6,15H,2-4,7H2,1H3,(H2,14,16,17)/p+1/fC11H17Br2N2O3S/h15H,14H2/q+1 COc1c(cc(cc1Br)C[NH2+]CCCS(=O)(=O)N)Br C01[X(C11H17Br2N2O3S1)] 102 C01 353 COc1c(Br)cc(cc1Br)C[NH2+]CCCS(=O)(=O)N CO[C]1[C]([CH][C]([CH][C]1Br)C[NH2]CCCS(=O)(=O)N)Br CO[C]1[C](Br)[CH][C]([CH][C]1Br)C[NH2]CCC[S](N)(=O)=O InChIKey=WCOAVVZEIRBZPE-UHFFFAOYSA-N InChI=1S/C11H17Br2N2O3S/c1-18-11-9(12)5-8(6-10(11)13)7-15-3-2-4-19(14,16)17/h5-6H,2-4,7,15H2,1H3,(H2,14,16,17) InChI=1/C11H17Br2N2O3S/c1-18-11-9(12)5-8(6-10(11)13)7-15-3-2-4-19(14,16)17/h5-6H,2-4,7,15H2,1H3,(H2,14,16,17)/f/h14H2 2382.7089661089 -6296.8991105 1-A 16805.9982 103 250 353 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.17435 -490.17435 -92.31378 -64.58529 -64.58525 -58.72481 -58.72460 -58.72266 -58.72257 -58.72250 -58.72249 -20.69145 -20.64729 -20.64726 -15.87559 -15.69845 -11.47091 -11.47011 -11.44203 -11.42201 -11.42197 -11.40649 -11.40505 -11.40119 -11.39146 -11.39137 -11.37132 -9.83315 -9.83314 -9.28587 -7.58267 -7.58266 -7.57319 -7.57319 -7.57295 -7.57295 -6.97219 -6.97157 -6.97122 -3.32185 -3.32184 -3.31730 -3.31730 -3.31702 -3.31701 -3.30594 -3.30594 -3.30594 -3.30593 -1.57664 -1.52816 -1.50914 -1.44477 -1.32919 -1.32144 -1.25981 -1.21479 -1.21421 -1.14677 -1.11827 -1.10401 -1.09168 -1.04247 -1.02886 -0.97822 -0.95188 -0.94612 -0.94238 -0.87060 -0.85139 -0.83969 -0.83862 -0.83279 -0.82156 -0.81495 -0.77060 -0.76430 -0.76416 -0.74955 -0.74939 -0.72889 -0.72748 -0.71993 -0.70415 -0.70219 -0.68744 -0.66617 -0.66106 -0.65035 -0.61812 -0.61792 -0.61565 -0.61416 -0.57567 -0.57411 -0.56385 -0.55344 -0.53650 -0.52391 -0.51997 -0.51278 -0.45353 -0.45198 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.02068 -0.01382 0.01322 0.04083 0.06026 0.07238 0.08487 0.09157 0.09396 0.11528 0.12721 0.12772 0.14364 0.14859 0.16368 0.16728 0.17259 0.17798 0.18074 0.18242 0.19592 0.19934 0.20730 0.21876 0.22832 0.22952 0.23609 0.24408 0.25461 0.26033 0.27929 0.31105 0.31574 0.32965 0.35883 0.36126 0.37162 0.38306 0.42015 0.43087 0.47418 0.49743 0.50238 0.51379 0.51967 0.52035 0.53089 0.53633 0.53975 0.54312 0.55100 0.55283 0.55850 0.56034 0.56739 0.57511 0.57610 0.57867 0.59896 0.60228 0.60910 0.61470 0.62386 0.64663 0.65251 0.66586 0.68006 0.68648 0.72007 0.72114 0.72848 0.73446 0.73968 0.74477 0.76812 0.77998 0.79008 0.79269 0.82424 0.84692 0.84926 0.87068 0.87521 0.88463 0.89510 0.89990 0.91543 0.91665 0.92898 0.94149 0.94424 0.94878 0.95073 0.96011 0.97923 0.98581 0.98910 1.00729 1.00974 1.01255 1.01469 1.01949 1.02342 1.02635 1.04033 1.05166 1.06243 1.06499 1.07111 1.07643 1.07981 1.09782 1.11030 1.11670 1.13742 1.14946 1.16896 1.17387 1.19467 1.20276 1.22882 1.24952 1.25629 1.27009 1.29704 1.30012 1.32779 1.34550 1.36077 1.38079 1.39988 1.40470 1.42981 1.43885 1.44403 1.45673 1.47285 1.49620 1.51263 1.51560 1.54000 1.54497 1.59460 1.60236 1.62809 1.63484 1.64971 1.67625 1.70533 1.70909 1.73186 1.74529 1.76986 1.77975 1.78750 1.81914 1.83640 1.85177 1.88239 1.90364 1.93308 1.93612 1.95003 1.97063 2.00454 2.01051 2.02135 2.03425 2.04315 2.05111 2.06452 2.07705 2.08282 2.10687 2.12353 2.12400 2.12696 2.13991 2.16161 2.16753 2.17930 2.19806 2.23893 2.27252 2.28205 2.29606 2.29663 2.30622 2.32385 2.34708 2.35656 2.37079 2.38534 2.41496 2.43124 2.45325 2.46678 2.48389 2.49446 2.50005 2.51183 2.52041 2.54947 2.55474 2.58435 2.59727 2.61537 2.64485 2.66200 2.72135 2.73450 2.75127 2.79112 2.80270 2.81953 2.88127 2.89666 2.93620 2.98361 3.00744 3.02110 3.06418 3.09487 3.12355 3.13259 3.13753 3.28995 3.39741 3.61726 4.11166 4.11296 4.18403 4.23999 4.34048 4.37917 4.38097 4.40795 4.44605 4.54930 4.57457 4.60143 4.60180 4.63638 4.75477 4.80725 5.06276 9.19367 9.19675 74.79477 74.85261 11.73618 7.8799 -0.0002 10.2302 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4.3098 0.9482 0.4391 1.2064 0.6700 18.8912 4.2058 0.0143 2.8806 2.8036 2.1588 2.5640 0.5998 23.3899 0.7214 1.0985 1.7433 10.8585 46.5122 0.0168 31.9552 48.7656 8.1080 11.8707 61.4155 6.5692 10.3072 8.1960 6.8935 13.0274 4.5539 196.5090 29.4890 17.4389 24.4983 0.0287 0.0588 39.2572 137.9481 87.3690 18.5463 12.3472 0.5434 18.5455 5.1959 0.0835 211.6874 3.1751 2.2665 35.7220 3.7607 1.6517 45.2450 191.0418 196.6660 2.3309 12.4422 89.4263 29.5551 1.5842 28.0870 92.9709 359.9203 7.1571 6.7543 2.1106 7.2095 7.9821 11.5179 15.2682 62.2389 26.8358 93.7086 7.6920 46.9123 4.2576 33.1676 4.0391 2.9736 0.2570 8.0302 1.3659 22.5929 4.1254 2.1609 15.6562 0.0155 2.7979 38.5223 59.4989 155.9028 127.7096 1.0575 2.6262 0.8767 0.1781 1.5286 0.0711 0.3079 0.0012 0.7372 0.2277 0.1805 1.8463 0.0629 0.0003 2.4616 1.0064 0.8576 2.0071 1.0683 3.0161 0.4460 2.8306 0.3711 1.6683 2.4818 5.2527 1.7703 2.2525 2.4812 0.1519 1.4767 3.4103 0.9703 1.2384 0.0705 0.1022 6.7654 24.3449 0.1572 2.3304 0.2750 15.1719 5.8315 4.7012 2.3903 0.6426 1.2545 3.7637 9.3297 12.2151 8.9556 32.5542 4.0572 9.2717 11.1090 1.4157 3.3558 6.0351 3.4495 10.8256 0.4693 0.3133 3.1454 26.2264 5.5770 3.7630 1.7093 16.5275 5.8365 3.3558 0.4642 7.8026 3.1607 2.5942 14.5075 0.8193 17.2476 9.1886 30.5823 4.0591 3.7014 8.0850 2.8203 69.4244 11.1720 68.4588 74.9532 36.7868 24.6327 59.6511 99.0757 17.5540 25.7912 17.6891 45.2926 106.1663 36.8738 67.1951 21.6154 12.1511 114.1971 52.5152 0.7500 0.7500 0.7500 0.7500 0.7366 0.7500 0.6754 0.7500 0.6621 0.7500 0.7500 0.5699 0.7500 0.7500 0.0779 0.1314 0.7500 0.7500 0.0949 0.3491 0.7500 0.2373 0.7500 0.7489 0.7500 0.1478 0.7261 0.7500 0.5698 0.7500 0.7498 0.4161 0.7500 0.0482 0.7500 0.7500 0.6303 0.0672 0.7500 0.1555 0.7500 0.1904 0.0832 0.6067 0.4485 0.7500 0.7500 0.3654 0.6935 0.7458 0.6354 0.1000 0.7500 0.1141 0.7500 0.7500 0.4744 0.7500 0.3551 0.2768 0.7500 0.7500 0.5646 0.1578 0.7500 0.7453 0.7500 0.7500 0.5147 0.7500 0.7500 0.5452 0.4522 0.5598 0.6436 0.3567 0.7500 0.7224 0.6522 0.7260 0.3880 0.7500 0.7045 0.5887 0.5222 0.0571 0.0056 0.1446 0.0895 0.7500 0.0503 0.7500 0.7500 0.7500 0.7500 0.5159 0.7500 0.1255 0.0496 0.7500 0.1624 0.7466 0.8571 0.8571 0.8571 0.8571 0.8483 0.8571 0.8063 0.8571 0.7967 0.8571 0.8571 0.7261 0.8571 0.8571 0.1445 0.2323 0.8571 0.8571 0.1734 0.5176 0.8571 0.3835 0.8571 0.8564 0.8571 0.2575 0.8413 0.8571 0.7259 0.8571 0.8570 0.5877 0.8571 0.0919 0.8571 0.8571 0.7732 0.1259 0.8571 0.2692 0.8571 0.3200 0.1537 0.7552 0.6192 0.8571 0.8571 0.5353 0.8190 0.8544 0.7771 0.1818 0.8571 0.2049 0.8571 0.8571 0.6435 0.8571 0.5241 0.4336 0.8571 0.8571 0.7218 0.2725 0.8571 0.8541 0.8571 0.8571 0.6796 0.8571 0.8571 0.7057 0.6228 0.7177 0.7831 0.5258 0.8571 0.8388 0.7895 0.8413 0.5591 0.8571 0.8266 0.7411 0.6862 0.1080 0.0111 0.2526 0.1643 0.8571 0.0957 0.8571 0.8571 0.8571 0.8571 0.6807 0.8571 0.2230 0.0946 0.8571 0.2794 0.8549 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 6 8 6 6 6 6 6 6 35 6 7 1 1 6 6 6 16 8 8 7 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 78.91834 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 5891.1549 27785.1143 31942.1197 1.00000 0.00000 0.00225 -0.00000 1.00000 0.00000 -0.00225 -0.00000 1.00000 1 0.01470 0.00312 0.00271 0.30635 0.06495 0.05650 16.17 28.25 37.52 68.34 99.19 128.20 133.86 171.02 179.56 189.66 210.59 230.71 238.82 263.81 319.00 321.77 343.42 416.93 425.93 477.51 491.32 548.25 598.15 631.50 720.24 731.65 820.51 842.24 858.02 884.01 885.32 1007.38 1171.63 1182.68 1186.19 1207.79 1230.21 1302.17 1362.60 1379.38 1424.25 1444.55 1498.77 1508.61 1530.42 1534.64 1599.77 1602.79 1627.96 1670.80 1695.16 1715.81 1751.77 1838.11 1845.80 1850.73 1901.45 1925.01 1944.25 1991.05 2005.08 2054.23 2072.31 2104.28 2119.04 2138.80 2203.79 2209.47 2255.44 2266.94 2280.88 2299.91 2326.22 2356.09 2367.70 2370.54 2371.60 2382.68 2390.10 2505.43 2510.91 2569.16 2629.74 4652.74 4671.58 4677.09 4706.87 4721.53 4723.83 4769.79 4788.21 4797.47 4813.01 4847.76 4863.72 4864.09 5259.39 5348.78 5477.38 5687.54 0.306712 0.326340 0.327284 0.252637 -6296.592398 -6296.572770 -6296.571826 -6296.646474 2.503706D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE COc1c(cc(cc1Br)C[NH2+]CCCS(=O)(=O)N)Br C45069515 RHF 6-31G(d) (6D,10F) C1 414.932662 |X|Y|Z| 48.934443 117.577641 24.244183 51.861966 6 6 6 |36.858105| |13.357815|73.516695| |8.078561|25.407989|36.858105| |5.897402|14.270598|13.662654|36.858105| |4.262601|9.319340|7.882873|13.793835|36.858105| |3.822334|8.199420|6.807444|7.938110|13.727931|36.858105| |4.262505|9.319372|7.882866|6.893146|7.948742|13.727836|36.858105| |5.897165|14.270643|13.662526|7.967388|6.893143|7.938106|13.793919|36.858105| |5.310391|11.083807|6.694565|4.604472|4.100318|4.612826|6.743639|10.119533|2539.412838| |2.948089|6.013422|4.429655|5.043349|7.598117|12.677876|7.598096|5.043350|121.804818|36.858105| |2.600890|5.397224|3.806217|4.244787|5.785046|7.694340|5.785045|4.244777|109.524625|12.564233|53.358707| |2.649017|5.578764|3.917289|4.566868|6.279274|7.218939|5.274705|4.134383|105.153179|9.198997|25.654358|0.500000| |2.649005|5.578776|3.917295|4.134405|5.274717|7.218951|6.279288|4.566859|120.565424|9.198994|25.654357|0.330296|0.500000| |2.167736|4.358780|2.935988|3.217581|4.094961|4.945071|4.094964|3.217578|89.315964|7.462629|17.267762|0.255433|0.255433|36.858105| |1.968935|3.974654|2.601662|2.805995|3.380513|3.851261|3.380514|2.805988|80.849784|4.919978|10.470116|0.199379|0.199378|12.504198|36.858105| |1.709496|3.379355|2.164727|2.314458|2.715024|3.018825|2.715026|2.314455|68.822636|3.752175|6.741285|0.129509|0.129509|7.540000|12.434914|36.858105| |1.561118|3.086236|1.934879|2.043952|2.316518|2.505133|2.316518|2.043947|62.299909|2.911177|5.037084|0.101930|0.101930|4.670075|7.113522|10.657275|388.023441| |1.574520|3.125846|1.950623|2.089253|2.356332|2.475177|2.257072|2.019279|60.863076|2.815712|4.858266|0.103640|0.096617|4.258068|6.219267|7.320611|94.705639|73.516695| |1.574516|3.125850|1.950624|2.019286|2.257074|2.475177|2.356332|2.089248|64.979387|2.815709|4.858265|0.096617|0.103640|4.258064|6.219273|7.320609|94.705652|13.815015|73.516695| |1.395954|2.718022|1.687331|1.775883|1.993094|2.139414|1.993095|1.775881|54.894659|2.471594|4.033227|0.080686|0.080686|3.692464|4.785194|7.235086|83.522709|13.468154|13.468161|53.358707| |5.310815|11.083695|6.694578|10.119525|6.743633|4.612833|4.100317|4.604464|114.188195|3.579574|4.380991|0.098421|0.085840|2.624796|2.375997|2.022544|13.019432|3.394848|3.179795|2.195788|2539.412838| |17.621418|16.383371|7.146996|5.134997|4.002412|3.804823|4.441435|6.175595|210.530796|2.963167|3.507904|0.071450|0.073379|2.160745|1.947885|1.698665|10.973898|2.739105|2.778972|1.885948|146.552434|0.500000| |17.683804|16.879909|5.917388|4.656506|3.527811|3.198016|3.527736|4.656337|156.098422|2.556872|3.152845|0.065828|0.065828|1.962483|1.812054|1.586800|10.437027|2.640027|2.640019|1.792992|156.111445|0.299406|0.500000| |17.621432|16.383311|7.147228|6.176128|4.441703|3.804930|4.002419|5.134945|146.544797|2.963236|3.507988|0.073381|0.071451|2.160789|1.947924|1.698695|10.974085|2.779030|2.739143|1.885977|210.562112|0.297819|0.299406|0.500000| |3.624375|7.541550|5.636609|8.985426|17.723615|8.866085|5.638148|4.963295|113.314208|6.990202|7.632766|0.178183|0.133640|4.176460|3.442450|2.792338|16.838049|4.346317|4.013263|2.783366|223.383090|0.093958|0.085955|0.107768|0.500000| |3.624263|7.541573|5.636600|4.963296|5.638152|8.866057|17.723619|8.985452|223.382848|6.990193|7.632799|0.133640|0.178184|4.176479|3.442464|2.792348|16.838088|4.013269|4.346325|2.783373|113.314195|0.107760|0.085952|0.093957|0.123597|0.500000| |2.772360|5.515295|3.947387|4.202288|5.644094|8.820710|7.110281|4.711790|121.827638|17.634987|12.388319|0.180951|0.220965|6.957379|4.613174|3.682624|20.148552|4.731333|4.943846|3.334380|104.753531|0.079321|0.067146|0.076677|0.142796|0.212435|0.500000| |2.772378|5.515288|3.947385|4.711777|7.110287|8.820702|5.644077|4.202289|104.753437|17.634982|12.388313|0.220965|0.180951|6.957368|4.613174|3.682623|20.148562|4.943857|4.731331|3.334380|121.827635|0.076676|0.067146|0.079323|0.212435|0.142795|0.300960|0.500000| |2.106647|4.180644|2.799890|2.982155|3.710474|4.629799|4.048139|3.148763|89.857511|6.944624|12.423947|0.180705|0.220519|17.619488|8.752855|6.778791|30.490618|6.618148|7.240850|4.851059|82.309984|0.059178|0.052963|0.058055|0.102267|0.120622|0.212960|0.173840|0.500000| |2.106654|4.180638|2.799888|3.148759|4.048132|4.629798|3.710474|2.982153|82.309962|6.944634|12.423946|0.220519|0.180705|17.619488|8.752856|6.778790|30.490649|7.240870|6.618148|4.851060|89.857395|0.058055|0.052963|0.059179|0.120621|0.102268|0.173841|0.212960|0.300956|0.500000| |1.990582|4.047793|2.636601|2.898495|3.476246|3.777616|3.256077|2.767412|78.806498|4.595271|9.559406|0.214659|0.177540|8.851205|17.565576|8.896896|48.064266|12.739731|10.047458|6.123625|85.326737|0.054030|0.051072|0.054930|0.100538|0.089187|0.113888|0.123000|0.172686|0.210662|0.500000| |1.990576|4.047798|2.636603|2.767423|3.256079|3.777617|3.476249|2.898489|85.326625|4.595267|9.559407|0.177540|0.214658|8.851203|17.565577|8.896896|48.064152|10.047415|12.739716|6.123623|78.806694|0.054929|0.051071|0.054031|0.089187|0.100538|0.123000|0.113888|0.210662|0.172686|0.302056|0.500000| |1.663918|3.263676|2.086014|2.197473|2.560516|2.899437|2.664917|2.262245|68.392988|3.615524|6.195543|0.113871|0.122196|6.791250|8.750854|17.589322|57.378921|9.680020|12.055999|9.249475|64.853996|0.046339|0.042891|0.045790|0.072118|0.077816|0.102972|0.097381|0.199188|0.165875|0.173339|0.212323|0.500000| |1.663922|3.263674|2.086013|2.262245|2.664914|2.899438|2.560518|2.197471|64.853989|3.615529|6.195547|0.122196|0.113871|6.791263|8.750853|17.589321|57.378937|12.056016|9.680020|9.249466|68.392953|0.045789|0.042891|0.046340|0.077815|0.072118|0.097381|0.102972|0.165875|0.199188|0.212322|0.173338|0.298266|0.500000| |1.380055|2.671016|1.662136|1.752649|1.977034|2.130032|1.977034|1.752647|54.096283|2.491353|3.992002|0.078804|0.078804|3.730494|4.574229|7.159050|58.536555|10.457433|10.457408|26.069747|54.096303|0.038175|0.036083|0.038176|0.056520|0.056520|0.069307|0.069307|0.102259|0.102259|0.116340|0.116340|0.202850|0.202850|0.500000| |1.316963|2.556998|1.573457|1.648348|1.827591|1.944667|1.827591|1.648346|51.454756|2.204289|3.541314|0.071485|0.071485|3.120735|3.927065|5.309036|59.598096|11.684432|11.684431|25.969812|51.454809|0.036270|0.034699|0.036271|0.051974|0.051974|0.060617|0.060617|0.083884|0.083884|0.105573|0.105573|0.140759|0.140759|0.308019|0.500000| 6294.617741 -19764.270728 5091.034563 -305.415534 -8684.033958 2382.709138 -6301.324820 2.001066 BBF1B578C0000003 43280E57D10BAEF8 42ADC01D744EC220 4074000000000000 B7A16C2614EA0800 40E323FFFFFFFFFF