2193734 -OEChem-03192403273D 30 31 0 0 0 0 0 0 0999 V2000 -4.7831 0.7153 -2.2116 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 -2.6502 -0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 1.3880 0.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2159 1.4214 -0.0679 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 -0.6162 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 1.4287 0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7009 -0.6747 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 -1.4261 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 0.7985 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 0.7954 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -1.3634 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 -0.7831 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 -1.2765 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 2.8870 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5122 -0.3837 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -0.6443 1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 0.1667 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5796 -0.0940 1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3166 0.3113 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -2.4469 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8962 -0.8674 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3082 -2.3596 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 -1.0548 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 3.3181 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 3.2983 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 3.1658 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 -0.4987 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -0.9563 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 0.0189 2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 0.7381 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 2193734 > 0.6 > 1 2 > 24 1 -0.11 10 0.69 11 -0.18 12 0.03 13 0.3 14 0.3 15 -0.15 16 -0.15 17 0.11 18 -0.15 19 -0.15 2 -0.57 20 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.57 5 -0.42 6 -0.42 7 0.03 8 0.62 9 0.62 > 1.4 > 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 12 15 16 17 18 19 rings 6 5 6 7 8 9 10 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0021794600000001 > 51.869 > 30.447 > 11471102 20 18411698794400338270 11543360 7 15267065895012474280 11796584 16 16805883983905870154 12236239 1 17561085796101116915 12403259 415 18040155111203742933 12500047 106 17313101943282686107 12553582 1 18341339881540438998 12654215 9 18334290964049724764 12730499 353 18187077331201737431 13134695 92 18339359673809208028 13140716 1 18267869569726777010 13583140 156 18040434404058051427 13675066 3 18041002876969597776 13760787 5 18343305855216398454 15219456 202 18187368748325962387 15375358 24 18186515505854293471 15653759 3 17385728023391570419 16945 1 18412550915922563602 17349148 13 17489869345216404735 17357779 13 18336546006152541476 1813 80 17627813932351286294 18186145 218 18412833507348119614 18219364 16 18335142041852549793 19049666 15 17895474700888995819 200 152 17989202625285486635 20645477 70 18412263917491556758 21033648 29 17968087642862363485 21639500 275 18342172310463025705 21728266 224 15625932115337243527 221357 26 18265598919618576277 22289505 5 18263913363248810637 231179 274 18114174250490285109 23175994 123 18263374615620711519 23402539 116 17988641844037426727 23402655 69 18341886386095421045 23493267 7 17095239203159427641 23557571 272 17095814243582963287 23559900 14 17096086870695364186 23598291 2 17703229507882834591 25 1 18409449210557792594 2748010 2 18050859006960312002 350125 39 17979084008484859842 4072396 5 18263905714592440826 474 4 18341897453872688816 495365 180 18270100435442866209 5104073 3 18412267271871604138 602551 16 16371302137206463083 6049 1 17895204324186847177 633830 44 17915765221327409412 7471813 234 17560791126331265201 77492 1 17489591143221096771 9971528 1 18131350791755054282 9981440 41 17123085675099510992 > 369.38 9.11 2.12 1.34 2.08 0.64 0.14 1.09 2.43 -2.5 0.03 2.48 0.07 1.14 > 779.888 > 212.6 > 2 5 10 $$$$