53377400 -OEChem-04252410323D 47 49 0 0 0 0 0 0 0999 V2000 2.0102 -1.7870 0.7479 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 -2.9706 -0.5681 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9073 -0.9058 0.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6258 2.9243 -0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 2.1825 -1.2491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 1.2976 0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 -0.3703 0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 -0.9699 -0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9869 0.0652 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 0.9939 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 0.2061 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 -1.0889 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 -1.8324 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 0.8962 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -0.6182 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 0.6353 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -0.3523 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 1.9337 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -1.3775 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9906 0.2835 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4745 0.3357 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2115 -0.5550 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6054 -0.5055 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1313 1.2761 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2624 0.4348 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5254 1.3257 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3939 -1.4568 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 1.5885 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 1.6879 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -2.3430 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -2.5827 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3822 1.6900 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1966 1.3546 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 0.2615 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -1.1819 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3538 0.1149 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9826 -1.3353 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 0.5674 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 3.7991 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0764 -1.7386 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 -1.2717 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 1.9759 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3479 0.4853 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0370 2.0575 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4735 -1.0804 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9196 -2.4439 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4046 -1.5958 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 38 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 53377400 > 0.8 > 3 55 66 51 27 45 8 50 60 65 9 24 33 2 26 18 5 13 42 23 61 10 29 40 21 59 54 47 22 52 1 48 49 34 15 38 19 57 35 31 70 17 44 69 14 6 53 16 64 32 62 25 43 41 39 4 46 28 63 37 56 68 58 7 20 11 36 67 12 30 > 32 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.54 21 0.09 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.14 3 -0.56 38 0.37 39 0.5 4 -0.65 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 0.28 > 6.8 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 18 anion 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 21 22 23 24 25 26 rings 6 3 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 032E797800000003 > 92.1361 > 61.047 > 10 15 15791736321406683214 10299344 5 18341894078081225971 10688039 33 17458342992357595092 10763959 59 17676481757418242229 11315181 36 18343018896705797377 11578080 2 17630310068975685576 12166972 35 18272088314101525145 12236239 1 18343300353579674163 12516196 113 18410011022540351576 12838862 33 18263346101601995112 13533116 47 18261387798125528458 14068700 675 18343864407108348824 14170010 4 18260266365158531968 14251764 18 18410572894229764450 14394314 77 18342742888585275425 14849402 71 18336831986582204465 15131766 46 14998282641879195878 15183329 4 18409168809301728899 15461852 350 17704074040202745823 15475509 8 18270413702421337558 1577012 14 18341612586336057435 15840311 113 18260834826077234140 15849732 13 18412826893225058742 16090146 7 18058750072906216434 18681886 176 18272644675738059931 19319366 153 17530962476009246770 20028762 73 18272651229542162247 21033648 144 18187920742376844813 21033648 29 16732971043088657573 21150785 3 18272650168616388606 21267235 1 18188772739635356922 21641784 216 17386582249806675804 21792961 116 17168417169934981710 23522609 53 18193304964234123605 23559900 14 17968096469125411721 23569917 315 18341618148504413703 23569943 247 17841727209564977798 23622692 88 18334579057175562303 24771293 8 18268981159436163536 255183 451 18124320398908233398 3004659 81 18343865523783436665 3178227 256 18260278442680051675 335352 9 18408606985579220854 34797466 226 17275105055199923504 350125 39 18410572868819033641 397830 11 16009612302692647137 4017518 198 17775574135086945206 4073 2 17895199968699957434 4325135 7 18272367577945050919 4340502 62 15482670165612104172 484989 97 18194683890071602515 504579 68 18130496488811657293 513532 50 17917441891124444990 5758199 1 18412829071079679707 59755656 520 18261387875883559487 6328613 192 18338804515275075756 70251023 43 17972035835021468818 > 529.91 21.09 2.38 1.05 14.74 0.15 -0.13 -1.19 -0.89 -0.5 -0.26 0.08 0.08 -2.1 > 1112.621 > 300.9 > 2 5 10 $$$$