72678326 -OEChem-04242422023D 57 62 0 1 0 0 0 0 0999 V2000 4.6266 -0.4284 2.4349 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -3.5758 1.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 2.1688 -2.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 4.4924 0.9161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 -2.4772 0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 -0.9627 -0.8165 N 0 0 1 0 0 0 0 0 0 0 0 0 0.6220 2.3269 -0.4352 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 -0.9519 -0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 -1.2730 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 -2.0330 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 -1.9229 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 -1.7133 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 0.2776 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 -3.4598 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9332 1.0147 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 0.5011 -1.0461 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7820 -3.1801 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2577 -3.6777 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9229 -2.4170 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 1.1487 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 2.4382 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -1.2794 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 0.8198 -2.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 1.0018 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 3.5793 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 -0.9195 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3626 2.1357 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 3.4042 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2473 -0.2401 1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3377 -0.5618 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 5.7643 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 -2.8670 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 -1.4233 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -1.2452 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 -2.7018 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -1.5795 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 -2.7904 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -4.0533 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 1.0333 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4510 -3.5942 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8798 -4.4070 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3184 -2.2985 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 -1.5006 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 3.1021 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 -2.3631 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 -0.8039 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 0.6663 -3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 0.2069 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 0.0242 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 4.5378 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 2.0152 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 2.3547 -3.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 0.0865 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2470 -0.5284 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 6.5141 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 6.0106 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 5.8340 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 29 1 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 52 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 44 1 0 0 0 0 8 26 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 28 2 0 0 0 0 25 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 72678326 > 1 > 1 25 17 13 10 35 24 20 15 23 29 28 8 30 31 12 36 27 16 33 26 22 11 19 9 7 32 34 2 14 6 21 5 18 3 4 > 42 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 -0.1 15 -0.33 16 0.45 17 0.63 18 -0.2 19 -0.2 2 -0.57 21 -0.15 22 0.45 23 0.28 24 -0.15 25 -0.15 26 0.2 27 -0.15 28 0.08 29 -0.11 3 -0.68 30 0.08 31 0.28 38 0.1 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 44 0.27 49 0.15 5 -0.51 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 6 -0.81 7 0.03 8 -0.57 9 0.16 > 7.8 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 26 29 30 rings 5 7 13 15 20 21 rings 6 20 21 24 25 27 28 rings 6 6 9 12 13 15 16 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FBB600000001 > 78.5024 > 66.151 > 10006869 2 18126563659334488188 10074138 170 18265594529570707850 10319926 262 18270666564732682402 10411042 1 18268146642404733047 10675989 125 17542240389549415109 1100329 8 18409729569602551097 11115154 58 17838856586852479607 11456790 92 18188497999431695875 11578080 2 17346329162935678010 11763715 3 17912342519577650222 12293681 160 17181688558075405924 12422481 6 17845652684897085931 12788726 201 18264784309607451566 13004483 165 18268704098646239038 13134695 92 18051130599323211703 13140716 1 18339644550505615849 13540713 4 17916590835028915622 13540713 5 18114759199925918004 13692114 37 18270964523587834433 13757389 114 18194137226291055860 13782708 43 17846504704068415326 13955234 65 16972525738594157881 14028597 1 18040424482747044539 140371 6 18334576875691683730 14068700 675 17969205897785616986 14150022 121 18339063987461318832 14178342 30 18336825304150941238 14400156 260 18194425474615626433 14705955 166 18270945921688662354 15081414 286 17333962109913274021 15338160 23 18340757213877393976 15420108 30 17903071140694027033 15927050 60 18051132492940039406 15968369 153 18058150903699121112 18681886 176 17757587086638579108 19301679 30 18410856564131202586 20642791 13 18409726244982002410 21033648 29 18052531072431827080 2132832 1 18188488089923180934 21344244 78 18193827374259594546 22149856 69 17620223952794922801 23558518 356 18264498299414613655 23559900 14 17097481257387038862 23845131 108 17980473465018159329 23929065 36 18342161268049321497 244849 19 16701197299759799660 25147074 1 18114190769504205292 266924 1 18042980941939111436 345986 75 18043224990075523850 3552219 110 18042127707930782870 376196 1 17555447328095090709 4058900 60 17695631749496730040 563151 97 17834098759537156829 57527295 17 17684372037511438451 6004065 56 17979340182126604703 6086070 43 17908135826597441503 653340 110 18341047428284467659 7226269 152 18336817650540143287 79837 15 18267587897213388073 9658208 31 18054521205251210622 9777508 108 18269834216210706787 9896288 288 18339634565018578098 > 604.28 11.08 6.27 1.78 12.66 6.35 -0.42 -6.02 4.86 -13.8 1.82 2.47 0.19 -1.85 > 1314.543 > 335.9 > 2 5 10 $$$$