9802154 -OEChem-04252402243D 76 79 0 1 0 0 0 0 0999 V2000 -2.8505 -2.6377 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4658 -1.8875 -0.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9232 1.1866 -0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -0.8726 0.0922 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1897 0.1484 0.9930 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7065 -0.0597 1.0479 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2950 0.0245 -0.3905 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9943 -0.4138 0.3206 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0135 -0.6747 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 0.1105 2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -0.2229 -0.3921 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5136 -0.8478 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 -0.1334 1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 0.9917 1.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 -1.3615 -0.1520 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3366 -2.3466 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 0.5499 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4284 0.2748 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 1.0917 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -1.7241 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 -0.9004 0.2761 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0361 0.6969 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 0.3540 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 -1.5978 -1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5007 1.2140 -0.6713 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9472 0.4508 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3829 0.8149 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8404 2.1872 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0064 3.2968 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7434 2.2879 -1.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 1.1542 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9241 -1.0440 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 1.0651 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 0.5511 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 0.3283 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 -1.3838 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -0.7027 2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 1.0455 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 -0.5995 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 -1.9072 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 -0.9675 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 0.7469 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 1.9846 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 0.7456 2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 -2.5709 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -2.5960 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -3.0541 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 1.2757 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 -0.3759 -2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 1.6466 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 -2.3147 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2646 -1.9035 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 -2.1434 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5627 -0.8626 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 -0.2698 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4099 1.3732 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2704 0.7731 -2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -0.6511 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 -0.6714 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -2.0243 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -2.3460 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 2.2549 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5542 -3.2429 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2536 1.2286 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8972 0.3929 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2404 -1.8000 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4694 0.7975 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0814 0.0617 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2129 0.2671 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8885 2.3274 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4320 4.2765 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 3.3006 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0026 3.2040 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 2.2954 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2106 3.2160 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2654 1.4535 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 63 1 0 0 0 0 2 21 1 0 0 0 0 2 66 1 0 0 0 0 3 25 1 0 0 0 0 3 69 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 21 54 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 M END > 9802154 > 0.8 > 1 3 2 > 15 1 -0.68 11 0.14 14 0.14 15 0.28 17 -0.28 19 -0.29 2 -0.68 21 0.28 22 0.14 25 0.28 3 -0.68 50 0.15 63 0.4 66 0.4 69 0.4 > 7 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 28 29 30 hydrophobe 5 4 5 8 10 13 rings 6 11 17 18 22 23 25 rings 6 4 5 6 7 9 12 rings 6 6 7 11 14 17 19 rings > 30 > 8 > 1 > 0 > 0 > 0 > 1 > 1 > 009591AA00000001 > 103.1745 > 55.925 > 10 15 17676209053223490157 10190206 1 17917153797318807705 10554248 39 18192414304407772959 10693767 8 15697722502337918844 10763959 59 18202282537036071872 10906281 52 16878238518955023710 11135926 11 16487265369482939199 11181472 205 18261680282010623764 11456790 92 16370720436017463092 11475781 23 18412829053757184428 11578080 2 18267590117368400469 11578821 258 17898860304194550348 12011746 2 17561371707763213538 12236239 1 17385437747937355410 12403259 415 18201718491828482131 12788726 201 17131561560903358682 12838862 33 16917341551244651344 13140716 1 14129923520657497262 13533116 47 18343867693496814578 13690498 29 17845644993402210039 13911987 19 17132116831892513263 13914758 101 18335704927587228826 14251764 18 16732986461446431619 14849402 71 16298963059502001157 14856354 85 18115594880550957379 14931854 50 17846510222973945006 15183329 4 17489869306888681689 15238133 3 18040431100953711840 15840311 113 17604711045936666687 16728433 281 18270405979570233169 16994733 274 18113898264524535657 17349148 13 14404915712296605490 17913733 40 14851604354358977033 18222031 100 15626223503045900810 200 152 15554175834345234155 20511986 3 18342451543498898054 21033648 29 18272076240805556872 21033650 10 18410294735695976123 21267235 1 16773248395749812626 21279426 13 18202284671697880899 21424621 283 18186803556642199393 21521239 73 15841544172011271997 21756936 100 17458065976252723915 21781055 127 16515975770785516420 21792961 116 17989494013120913831 21859007 373 18059278899402461128 22122407 14 17241061967058636341 221357 26 16558760018368438120 22149856 69 12829773951858983645 2215653 11 17060622204761002584 22393880 68 17560793377015402119 23522609 53 17023482905198156932 23559900 14 17203326758068126058 23569914 152 16624631531896725037 23569943 247 16444729581030666194 23576562 1 17559664212970591309 255183 313 14057011528975973241 3004659 81 17561365114809131338 3009799 131 17632858620220830728 335352 9 16773523255849009911 3383291 50 9511451239450334189 350125 39 16702036287351135770 3633792 109 15841552976641293018 3882209 13 16909762375911309318 392239 28 14490481897940785687 4015057 19 16128368329074084987 4058900 60 18335987467589859099 4093350 32 17603583007320857218 4098825 35 18334012753348600270 474113 269 17488182592049664438 5104073 3 14852175108273372976 5283173 99 18201717336841235729 5385378 56 16081082650183811352 54039377 194 13614229426801545613 59755656 215 17775005669766968024 6328613 192 18408887313103727261 > 599.78 18.83 2.35 1.9 2.97 0.28 -0.1 13.34 7.48 4.36 0.24 -0.78 0.4 1.16 > 1252.093 > 339.6 > 2 5 10 $$$$