21265618 -OEChem-03292406143D 26 26 0 0 0 0 0 0 0999 V2000 -5.4854 -1.4378 -0.4977 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 2.2677 -0.5722 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 -0.7650 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 1.8484 0.8226 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 1.4145 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 0.1570 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -0.3200 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 0.6618 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1211 0.9995 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -1.1608 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 0.2475 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4109 0.5241 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 -1.6360 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -0.3913 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 -0.7936 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 -1.6159 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -1.1094 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 -0.7505 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -1.8348 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3423 0.3670 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8814 0.0193 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 1.1936 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0152 -2.6644 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 -2.0487 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 -2.3907 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8385 -1.3658 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 8 2 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > 21265618 > 0.8 > 1 7 33 3 44 78 69 13 21 77 87 66 55 50 11 20 38 5 68 32 29 80 34 15 41 88 25 37 42 81 9 84 57 43 72 54 17 6 64 30 82 14 10 23 22 8 2 76 46 85 52 51 49 74 63 18 58 79 36 53 75 31 61 73 19 62 27 35 4 47 83 26 67 71 28 86 56 16 65 39 59 24 40 12 60 70 45 48 > 18 1 -0.11 10 -0.15 11 0.66 12 -0.15 13 -0.15 14 0.28 15 0.11 19 0.15 2 -0.19 22 0.15 23 0.15 3 -0.43 4 -0.57 5 -0.57 6 0.09 7 0.12 8 0.42 9 0.19 > 5 > 5 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 anion 6 6 9 10 12 13 15 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 01447CD200000001 > 27.6811 > 25.375 > 11458722 379 18333732403173578690 12032990 46 18342738532959948104 12186901 62 17967523563421733565 12555020 224 18411693318650131567 12670543 26 18334002892372727295 12916754 54 18413110571456909232 12954195 1 18339636729792494533 13288520 33 18413671309918716087 14115302 16 17895197765566207431 14911166 2 18260541260498390331 14993402 34 16877937261364008095 15048467 5 11963378640721587535 17870717 6 18338809913837840718 1813 80 15698010647488737728 18186145 218 17603861234595344800 187816 3 17821444681949223859 19784866 240 18202008732691148739 1986462 14 18409169874775449804 200 152 17988924470091785474 20281475 54 18270967958938815345 20374829 77 18412542106712641251 20645477 70 18342740736774231526 20871999 31 18040990731324441197 21119208 17 17603303764946398662 21267235 1 18335989731058430203 21637258 2 16916776431858271559 221490 88 18263652925554613418 22926399 37 13767923520468455151 2297311 6 18411426093852019814 23402539 116 18409163290611723221 23403322 49 18342177739370460966 23557571 272 18411422782421880133 23559900 14 18409724088950319208 2748010 2 17974275823283900401 2871803 45 18333726939959171898 3004659 81 18260829289700793670 3286 77 17560517417098076065 4214541 1 18337111172741551876 465052 167 18130229388526581335 559249 180 18263076613916060954 76465 3 17916577769342443807 9709674 26 18262803011413703530 > 310.33 11.54 1.88 0.8 8.83 0.42 0.02 -7.3 -3.21 -0.32 -0.09 -0.14 0 0.41 > 625.552 > 185.3 > 2 5 10 $$$$