63098920 -OEChem-03282409053D 34 36 0 1 0 0 0 0 0999 V2000 0.8433 0.8862 1.4850 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 -0.7129 1.7863 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 3.6984 0.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 3.2394 -1.3505 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3808 1.1335 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 0.5483 -0.0313 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0564 -0.9388 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 1.4085 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1085 -1.7578 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 -1.4872 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 0.4988 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0329 -0.3830 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6651 0.6389 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7407 2.8572 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -3.1255 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -2.8548 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -3.6740 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3004 -0.9850 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 1.0715 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 -0.5383 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8646 0.4765 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 0.8589 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 1.3422 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 1.0916 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -1.3462 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 -0.8845 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -3.7629 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 -3.2830 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 -4.7389 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5752 -1.7778 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3433 1.8635 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1941 -0.9910 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5833 0.8110 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 4.6339 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 34 1 0 0 0 0 4 14 2 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 10 16 2 0 0 0 0 10 26 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 63098920 > 0.8 > 3 93 70 18 83 67 91 47 54 51 57 40 30 15 69 101 68 97 16 98 28 79 95 61 65 82 94 64 63 99 62 77 75 48 90 59 19 100 50 2 25 71 73 32 9 29 76 53 13 11 14 92 84 41 60 85 55 96 58 46 33 52 43 26 22 87 5 88 24 42 12 56 66 36 38 89 6 74 10 4 86 1 7 34 49 17 8 37 81 45 31 23 44 78 21 80 27 72 35 39 20 > 31 1 -0.29 10 -0.15 11 0.43 12 0.04 13 0.23 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.5 4 -0.57 5 -0.57 6 0.37 7 -0.14 8 0.06 9 -0.15 > 5 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 14 anion 5 2 5 11 12 13 rings 6 12 13 18 19 20 21 rings 6 7 9 10 15 16 17 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03C2D02800000003 > 45.1411 > 35.652 > 10930396 42 18044348601956950602 12363563 72 18122353375877345910 12553582 1 17980222806479315554 12730499 353 18339088219260191937 12788726 201 17253154129857997042 13134695 92 18263925441187489518 133893 2 18269016244116065296 13899415 180 18046893901621513686 13911987 19 18051423051777823393 13955234 65 18411982489701185041 14659021 117 17258222869514602186 14848160 33 18270400477853542567 14863182 85 17131832032500826614 15502722 9 18411420622047853769 15842332 3 17774181014766537617 15849732 13 18262511603016673552 17138139 8 17199082754970280783 17818456 19 17271459997728157681 18186145 218 17676768678555544457 200 152 17988073366878184171 20626108 58 18195234521399195922 20645477 70 18409446986028613939 20671657 53 18194968443700697898 21304303 282 17407089516011936468 2255824 54 18342745113198109046 23114952 82 18334296461444703613 23557571 272 17241342398610787195 23558518 356 18337401430900496921 23559900 14 18409162186615119987 238 59 18410864273575399522 3057174 1 18124050163269092740 3060560 45 18337678615526359076 44802255 64 16740916251781932582 46194498 28 18334289851753441791 495365 180 18340479088305449448 5161694 15 17822860758230926755 5262128 65 18266747882866444387 5281201 14 18333732386452320541 59682541 52 18199726113194526549 6025842 7 18412542145583436551 6669772 16 18199482133171540140 7399639 24 18191872438432710177 81228 2 17399814696179478784 9709674 26 18334016081932521371 > 423.15 8.98 4.06 1.32 10.32 0.85 -0.27 -1.26 1.73 -7.4 1.02 0.66 0.16 0.67 > 888.513 > 238.2 > 2 5 10 $$$$