56593110 -OEChem-04192420453D 45 48 0 0 0 0 0 0 0999 V2000 5.1088 -1.4684 0.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5795 0.8449 -0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1376 0.6668 0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -1.3194 0.2981 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 -0.6420 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 -2.6736 0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 3.4546 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 2.7148 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 2.4878 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 1.5671 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 1.3263 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1358 -0.7257 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 -1.6269 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -1.3692 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 0.0974 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 -0.8651 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -0.1701 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 -2.8574 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -2.3155 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 -2.0666 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0702 1.2989 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7032 -0.5977 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 0.6013 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 1.5478 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0716 2.0901 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5166 3.9768 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 4.2177 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 2.3241 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 3.4114 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 3.0226 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 2.0922 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 1.9553 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 1.0213 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6739 0.6043 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 1.6791 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 0.5719 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 -3.8602 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 -3.2549 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 -2.8197 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4514 2.0526 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 -1.3276 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 2.4988 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1471 2.1160 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6254 2.9379 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9504 2.1695 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 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 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 56593110 > 0.8 > 1 33 39 11 29 22 37 19 6 30 4 31 27 20 23 5 26 18 36 10 7 8 35 12 9 34 21 28 17 38 15 24 13 40 32 2 41 16 3 25 14 > 27 1 -0.57 10 0.3 11 0.3 12 0.64 13 0.23 14 0.05 17 -0.15 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.28 3 -0.66 36 0.15 37 0.15 38 0.15 39 0.15 4 0.83 40 0.15 41 0.15 42 0.15 5 -0.71 6 -0.71 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 acceptor 5 4 5 6 13 18 rings 6 14 15 16 17 19 20 rings 6 15 16 21 22 23 24 rings 6 3 7 8 9 10 11 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8AD600000001 > 74.5523 > 40.684 > 10411042 1 17832704570219143162 10763959 59 18189897517558670940 11070050 100 16588019104529903608 1200032 147 17749680700750824500 12788726 201 17560810892256065009 13583140 156 18187656751838021691 13878862 14 18189875574860958397 13944108 23 18409173203750521364 14117953 113 18270116799510707988 14251764 75 18044102478001659644 14429380 56 18335126580487509229 14528608 73 18412824715629095143 14790565 3 18342741780741434833 14840074 17 17894632603694456589 14848178 96 18336541728750125796 14931854 50 18202014247904501748 15142526 21 18114743831931682562 15322687 12 18341893025925346528 15342168 16 18334575771552019631 15840311 113 18335706001640536549 16760501 71 18408328800241653009 1768 23 17773338776338905793 17810953 82 18408604781723388852 17959699 21 18412824706997105403 18335252 114 18339072692457609764 18681886 176 18130497579327876258 19427546 62 18408605851012392755 20567600 9 18410582794657240476 21033648 144 18114735040217867790 21033648 29 16588012507507726303 21033650 10 15625402154647977291 21298829 104 18411698824671649624 21315764 268 18189331265366138717 21344244 78 17974828607034525842 22122407 14 18338246964148293673 22393880 68 18129665347614270412 23227448 37 18341610455773952279 23559900 14 17917148299618191582 245318 6 17824558580098752236 249057 3 18343301423285584950 2838139 119 18335693898259146565 3004659 81 18343018853097059810 3103668 31 17687188591596618652 335352 9 18412825751307395062 3472631 163 18342179977011265679 34797466 226 15338826599836778721 350125 39 18410572859938844764 397830 11 17822871852743116441 4073 2 18114187453874381587 44555599 121 18198627623664049825 474 4 18261672661952397170 5048184 11 18266181810756830104 5104073 3 18114175380119919442 543358 83 18411138043855333330 57724786 102 17822575014230791204 6034566 193 17607822895302463452 633830 44 18335977657942622294 7288768 16 17823415079283756074 9981440 41 18120929766349529122 > 482.83 14.93 3.65 0.89 11.35 0.52 0.09 10.97 1.07 -3.17 0.3 -0.39 0.24 -1.79 > 1055.971 > 261.5 > 2 5 10 $$$$