11256548 -OEChem-09272321093D 49 50 0 1 0 0 0 0 0999 V2000 0.1718 2.3001 0.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 0.1664 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 -2.2767 -2.4804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 4.0616 -0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 -1.3637 -0.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1503 -1.0772 2.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 0.7761 -0.9253 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9584 -0.2835 -0.8614 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8361 1.1100 0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5731 -1.7172 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 -2.3758 -1.0562 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3665 2.1217 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 1.4212 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 2.9726 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -3.8790 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -1.7254 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 0.6798 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 2.5678 -2.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 -0.6447 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 -1.6334 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -0.7081 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 -0.5110 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7843 1.2257 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7131 0.6189 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3274 -1.8265 1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 0.4619 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -0.3475 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 0.3418 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 -1.7566 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -2.3807 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 2.4087 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 -4.3797 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 -4.3605 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -4.0805 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -1.1932 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 1.9239 -3.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 3.5763 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 -2.6828 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 -2.1642 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -0.2803 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 2.2093 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 0.5525 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 1.3307 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1480 0.7501 2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5272 0.4209 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2476 1.5660 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7099 -1.7508 2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -2.6405 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -2.1078 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 38 1 0 0 0 0 4 14 2 0 0 0 0 5 19 2 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 11256548 > 0.8 > 1 2 > 27 1 -0.43 11 0.42 12 -0.12 13 -0.29 14 0.71 16 -0.29 17 -0.12 18 -0.3 19 0.66 2 -0.43 20 -0.14 21 0.54 22 0.06 23 0.14 3 -0.68 31 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.57 5 -0.57 6 -0.57 7 0.14 8 0.28 9 0.42 > 3.8 > 7 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 22 24 25 hydrophobe 5 1 7 9 12 14 rings > 25 > 4 > 0 > 2 > 0 > 0 > 1 > 1 > 00ABC2E400000001 > 77.1132 > 35.522 > 10064457 181 18057609965094155594 10382601 240 18271257035876329906 10493431 412 18127974315804988856 1100329 8 17906450279450573760 11115154 58 16047839199370406383 11244481 83 17098358663702527769 11387372 6 16601215190164449578 11680986 33 17766551348936014382 11961588 58 11671478085548986650 12156800 1 15403915300083412572 12422481 6 18339924792578669952 12553582 1 18194943340233862376 13140716 1 18410291432391871458 13965767 371 18201996590745153298 14223421 5 18196656185443217930 14787075 74 17459191957289412482 14790565 3 18268719474888303736 14840074 17 18261679293593184660 14955137 171 18122365702501498594 15420108 30 17846217731174284519 1601671 61 18341906232949300568 16945 1 18269269058717987358 1813 80 17822305569146272381 20600515 1 17822023024711811299 20691752 17 18412548716883977990 20739085 24 18337406996813627865 21330990 113 18341343209871055140 22182313 1 17984973805314056142 23184049 59 18339361967174128867 23419403 2 17981614762419538773 23558518 356 17763730001799084573 2748010 2 17982717594368244638 3380486 145 18339349778616209719 350125 39 18269280076010766790 352729 6 18051672379440937336 394222 165 17098939158328360806 6438718 38 17701245078753230502 6992083 37 18197770218497918023 7064713 232 18060412538565830386 7097593 13 18046067330886164539 81228 2 17828495673839849405 9981440 41 17335289959039885122 > 479.27 7.15 4.09 1.93 2.33 0.9 0.48 -1.63 -5.97 -0.08 1.59 0.44 -0.27 0.61 > 997.378 > 271.6 > 2 5 10 $$$$