1933154 -OEChem-05072421503D 46 48 0 0 0 0 0 0 0999 V2000 -1.8315 -2.0393 0.4040 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 -2.8388 -1.3903 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 2.0359 -0.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 2.8418 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 -1.2867 -0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 0.7127 0.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 -0.5880 0.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 -1.2274 -0.3476 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 0.7792 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3349 -0.4594 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 1.0399 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6093 -1.8011 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 0.1034 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 -2.0952 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3613 -1.2761 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 0.5187 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 -0.5421 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4342 1.8834 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 -1.5060 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 3.3668 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 3.3308 -1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -0.1755 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -0.2450 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 0.5834 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8759 0.0101 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -1.1254 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1377 1.6467 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 0.7117 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1478 -0.4429 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8126 -0.3948 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 2.0802 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8999 0.9691 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1203 -1.8606 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 -2.5903 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0696 -1.9106 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3663 -3.1649 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 0.2920 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 4.0007 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 3.7658 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 -1.9010 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 2.9063 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 2.6941 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 4.3352 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 1.4864 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8661 0.3784 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1707 -1.8853 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 6 22 2 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 37 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 1933154 > 1 > 1 34 36 53 30 5 23 45 25 14 15 33 51 6 49 44 22 42 3 13 35 52 11 18 12 19 50 46 29 40 9 17 7 43 27 2 21 39 32 47 20 4 48 24 41 37 16 10 28 31 26 8 38 > 27 1 -0.08 11 0.18 13 -0.18 14 0.18 15 -0.14 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 22 0.71 23 0.05 24 -0.15 25 -0.15 26 -0.01 3 -0.43 37 0.37 4 -0.57 40 0.37 44 0.15 45 0.15 46 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 > 9 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 13 15 16 17 rings 5 5 23 24 25 26 rings 7 9 10 11 12 13 14 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 001D7F6200000001 > 55.9661 > 45.73 > 10 15 18271514391371215426 10906281 52 18264790838252750739 1100329 8 18264208199906026690 11315181 36 17967256424492352162 11578080 2 13397536476460087537 12011746 2 18411696573659653056 12166972 35 18340769337794675393 12236239 1 17603304860601065018 12516196 113 18407757045167366444 13402501 40 18343582940995196946 13782708 43 17988368062059787422 140371 6 18338529581432836457 14117953 113 18410857637829601445 15849732 13 18342735247383924006 15927050 60 17621882415096083916 15961568 22 18410015395106858814 167882 2 18044101386700073765 17492 89 17974572708577557979 17980427 23 18410300215783881013 18336668 15 18113339721402667749 18681886 176 18340199795013434394 19489759 90 18113899368789936643 20642791 13 18270124509288220729 20642791 178 18335717056469975365 21033648 29 17988350551235139002 21236236 1 18271527511520527065 21267235 1 18409452522647711899 23402539 116 18410008836243722863 23559900 14 18339354262477586257 25019877 29 17561083622689696526 3004659 81 18040433317557652768 335352 9 18408038520924818613 350125 39 18343301479182995584 4280585 95 18333446556109817637 59554788 191 18337675329591495495 59755656 215 18411703149835527230 6138700 20 18408602552265934723 > 509.33 15.42 3.34 0.99 11.68 2.3 -0.2 -5.02 1.02 -0.8 -1.17 0.14 0.06 0.18 > 1056.824 > 292.1 > 2 5 10 $$$$