6857422 -OEChem-04232418283D 57 60 0 1 0 0 0 0 0999 V2000 -0.0121 0.8401 0.2462 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4517 0.8012 -0.2784 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7419 -0.4262 -0.2763 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2266 -0.4526 0.1826 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2499 -0.4393 0.1752 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8979 0.8917 -0.3259 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6016 -0.1419 -0.4581 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0330 -1.7341 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 -1.6840 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 2.1299 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 1.9511 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 2.1328 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8001 1.3677 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -1.6164 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -0.5921 1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4089 0.9581 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 -0.5984 1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7779 -0.9877 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 -1.5646 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 -0.2265 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0587 -0.6087 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 0.8303 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 0.7809 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 -0.3493 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 0.9205 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5105 -0.2694 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -1.9682 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -2.5758 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 -1.6686 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 -2.6056 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 2.9994 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 2.2586 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2157 2.8277 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 2.2659 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 3.0390 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 2.1937 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 1.5513 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 1.8536 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -1.6119 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 -2.5786 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9076 0.2320 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8655 -1.5211 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3762 -0.6257 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 0.9898 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 1.8854 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 0.1587 2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -1.5777 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -0.5246 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9462 -0.8758 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5645 -2.0470 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0008 -2.3676 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 -1.7635 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1913 -0.1993 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0729 -0.1333 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3694 0.4143 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9419 -0.6958 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8712 -1.2768 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 M END > 6857422 > 0.6 > 1 3 2 > 0 > 3.2 > 5 1 21 hydrophobe 5 2 4 7 11 13 rings 6 1 2 3 4 8 9 rings 6 1 3 5 6 10 12 rings 6 5 6 14 16 19 20 rings > 21 > 6 > 1 > 0 > 0 > 0 > 1 > 1 > 0068A2CE00000001 > 67.4152 > 25.462 > 10366900 7 17821730528701287169 10967382 1 18411136978107409924 11471102 20 18410856581552443566 11578080 2 16628260285066409466 12011746 2 18334576849688888207 12166972 35 17917712422018024449 12236239 1 18410856551060411005 12403259 226 18411975862793967829 12403259 415 18131341999566979849 12403260 363 18412824677185509365 13140716 1 18050843617717892344 13221675 6 18408042931249485504 13224815 77 18334856108330611641 13533116 47 17989205992265774185 13583140 156 16950565502015905737 13862211 1 18411697668939987422 14115302 16 17531256092214411255 15099037 51 18410011031145759783 15196674 1 18411419479528660804 15536298 74 18342455958888483832 15848702 151 17988933218919153230 16752209 62 18410288077826662865 16945 1 18266186212997919320 17349148 13 17775850120540679015 18186145 218 17967246477516587741 19591789 44 18338516331179484822 19862831 5 18260833674503453404 200 152 18060136544447040597 20028762 73 18131344246051855591 20645477 70 18409445912281495668 21029758 11 18413388739329894409 21267235 1 18412553110381911030 21279426 13 18265331707483956685 21682296 61 18200604574954898174 221357 26 18411697682040998357 221490 88 18264495151023672314 22393880 68 18261384490942356645 23402539 116 18343298124275304901 23557571 272 17489873722035921033 23559900 14 18338230582773618121 2748010 2 18408881828377749204 2871803 45 18259701202927447744 296302 2 12035453839096757688 3004659 81 18260551083336607278 335352 9 18267305335224842741 34797466 226 17274547624242833604 34934 24 18410852200949591172 350125 39 18412547591998067817 351380 180 18410011048415267183 3545911 37 18412263969231286422 4214541 1 18411702054170044997 4340502 62 16370723738160693339 465052 167 18271812362573848927 474 4 17386296514232949820 4921388 177 16226063218055615905 5104073 3 18411982433798123209 59755656 215 18261668187107963581 69090 78 18343300387744396103 7364860 26 18270960262669085984 9709674 26 18335985375692293875 > 432.17 10.51 2.11 1 3.64 0.58 -0.43 -2.13 2.24 -0.49 0.11 0.01 -0.21 0.1 > 905.623 > 240.3 > 2 5 10 $$$$