65126 -OEChem-05082414503D 52 54 0 1 0 0 0 0 0999 V2000 1.1203 -0.0331 2.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -2.0133 1.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -2.5711 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 -2.1804 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 0.9075 -0.3646 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1761 -0.4055 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5358 0.7485 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -1.4719 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -0.6888 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 2.0860 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -1.3198 -1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 -0.1753 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 2.3570 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 1.7476 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 1.0620 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 1.1189 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -0.9309 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -1.2761 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 1.2833 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 0.1818 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 -1.0990 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6189 0.3983 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0896 1.1990 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 1.0751 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 1.1512 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -1.4317 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -2.4920 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -1.3360 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 -0.6772 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 2.9943 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 1.9801 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -2.3030 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 -0.7098 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 2.8172 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 3.0833 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 1.5599 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 2.7830 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 1.6705 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 2.0979 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 0.4071 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 0.9262 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 2.2909 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -0.3540 3.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1589 -0.5514 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -3.1653 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 -2.0578 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 2.2223 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1831 1.2618 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 0.7165 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8179 0.5005 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2136 1.1398 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 2.0919 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 43 1 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 45 1 0 0 0 0 4 21 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 65126 > 0.6 > 1 > 18 1 -0.65 12 -0.14 13 0.14 16 -0.14 17 0.66 18 0.08 19 -0.15 2 -0.57 20 -0.14 21 0.08 22 0.14 3 -0.53 4 -0.53 42 0.15 43 0.5 45 0.45 46 0.45 6 0.2 > 3.2 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 1 2 17 anion 3 22 23 24 hydrophobe 3 7 14 15 hydrophobe 6 12 16 18 19 20 21 rings 6 5 6 10 12 13 16 rings 6 5 6 7 8 9 11 rings > 24 > 2 > 0 > 0 > 0 > 0 > 1 > 53 > 0000FE6600000001 > 90.4829 > 50.846 > 10498660 4 18410008836554582629 10863032 1 18201727270804899526 10906281 52 18191321557701848564 10948715 1 18189338051366876524 10967382 1 18340772554650930647 11132069 177 18411415133074524197 11578080 2 16844159263099027578 12236239 1 17603586309575635838 12553582 1 18339077091058170785 12644460 14 18187367584553394905 12788726 201 18200592480479999513 13134695 92 16702019751426300472 13140716 1 18194396916687349144 13221675 6 18411135852920956373 13224815 77 18272642446602579711 13583140 156 17313101948041792329 14790565 3 18268725913329091105 15196674 1 18412548746705499502 15375358 24 18343863333386837493 15536298 74 18273218585983900660 15788980 27 17603583023783327029 1601671 61 18341897406628379644 16752209 62 18267295431494676213 16945 1 18127983103455658820 17349148 13 18131339818266639453 18186145 218 18411417289717604709 19784866 9 17822004307181148848 19862831 5 18410296904005477245 200 152 17060339617493354861 20691752 17 17749102326756933559 21033648 29 18334568024191218277 21267235 1 18339936921656172566 21421861 104 17968650502383673048 21452121 103 18202556281350828336 23402539 116 18412537739100030262 23557571 272 18270412714014675190 23559900 14 18342745096287356574 2748010 2 18413111683916651599 2838139 119 17169847793455904284 296302 2 18261396688554499156 335352 9 18412830153062954036 34934 24 18411414033547013836 350125 39 18266181621762263012 4340502 62 16732708238007838977 474 4 17677060151968402132 495365 180 17275092942822300154 5104073 3 18411701018998414386 59755656 215 18341334401631187550 633830 44 17895195549500128982 9709674 26 18270123538161667823 9981440 41 17612601425020203440 > 470.43 9.11 2.36 1.39 7.09 0.33 0.33 -2.62 -1.47 -0.29 -0.09 -0.75 0.14 0.08 > 1012.468 > 257.6 > 2 5 10 $$$$