160531 -OEChem-04242405233D 47 50 0 1 0 0 0 0 0999 V2000 -4.9153 0.9212 0.9648 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 -0.3066 1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -0.7379 -0.4069 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2369 0.5145 0.0718 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9439 -0.7351 0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7560 0.5257 -0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6513 0.5721 -0.6260 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5939 1.8263 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 1.7218 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 -1.8863 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -2.0355 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -0.7947 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 0.1314 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2122 -1.3790 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 1.6481 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0597 0.7386 -1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -1.9387 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 0.9233 -2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8463 -0.7821 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 1.0976 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -0.0248 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -0.6895 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 0.3770 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -0.7390 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6576 2.1427 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 2.6391 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 1.6353 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 2.6513 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -2.8221 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0466 -2.0741 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -2.8388 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 -2.3447 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 -1.6715 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0914 -1.7192 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 2.5149 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 2.0427 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6534 1.6502 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 0.8426 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 -0.0802 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 -2.8678 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 1.9403 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 0.8775 -2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 0.2358 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 -1.7929 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -0.2836 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 0.7133 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 1.8913 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > 160531 > 0.6 > 1 2 > 13 1 -0.57 11 0.14 12 -0.28 13 0.45 14 0.06 17 -0.29 19 0.2 2 -0.57 20 0.06 21 0.45 40 0.15 6 0.06 7 0.14 > 1.6 > 6 1 1 acceptor 1 2 acceptor 5 5 6 10 13 14 rings 6 3 4 5 6 8 9 rings 6 3 4 7 11 12 17 rings 6 7 12 15 19 20 21 rings > 21 > 5 > 0 > 0 > 0 > 0 > 1 > 10 > 0002731300000001 > 62.0873 > 30.564 > 10062212 137 18334856160255581379 10646746 165 18271811194210582880 10759866 29 17751652180569634684 10967382 1 18411706447879286823 11132069 177 18410298012455251003 12173636 292 18270970042557103581 12236239 1 17822015319936147020 12403259 415 18410570682675509212 12403814 3 17822295695559446661 12633257 1 18272079518219090224 13140716 1 18338517563692368760 13224815 77 18409452513440299853 13581323 91 18409168831082533604 13583140 156 17241307140691484357 13675066 3 18341898497544577215 14178342 30 18263930951155808921 14223421 5 18341897329323840438 14289901 80 15769782325247438653 14341114 176 18342742897184739250 14787075 74 18269550718499636818 15196674 1 18412267271760463187 15375358 24 17917716790353035965 15536298 74 18272939292914016222 15788980 27 17240479208583351625 16945 1 18337954476278881974 17349148 13 18187365445337869126 17804303 29 18410577284256092238 1813 80 17313386695567136150 18186145 218 18413110549971263566 19050596 39 18409454699773871227 200 152 18273205418278842079 21033648 29 18269537412723070360 21069387 34 16443065023273019720 21267235 1 18339094756222034731 21637258 2 15791996863102982618 21756936 100 17413296220855339816 22182313 1 18118119178009761951 22854114 111 18411143549428406911 22854114 59 18131351907977228378 23402539 116 18202273723530448151 23557571 272 17987812915455086391 23559900 14 18343311366371524644 26918003 58 18411134731982043009 2748010 2 18410863156857535479 2838139 119 14763766664408212146 296302 2 15841551877018843206 335352 9 18340211790983653735 34934 24 18340764858634109875 350125 39 18411705400477271016 394222 165 17245003862446927812 42 15 18334295379028217744 465052 167 17168438133132160323 5104073 3 18337958990400403969 58807428 26 18408602543707986762 59755656 215 18338519612354988718 633830 44 17988926699412141772 69090 78 18060696203954587430 7364860 26 18057892350794090246 9709674 26 18271530805692053207 > 420.43 8.96 2.02 1.25 0.52 0.33 0.41 0.35 -3.23 -0.43 -0.01 0.43 -0.36 0.23 > 907.515 > 230.1 > 2 5 10 $$$$