169870 -OEChem-04232409413D 71 74 0 1 0 0 0 0 0999 V2000 -2.7757 -0.1579 -0.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2611 -2.6730 0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7225 1.7297 -1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 -0.0348 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -1.5569 0.1773 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3792 -0.3438 0.9165 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1341 -0.4692 1.1319 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8350 -0.6020 -0.2560 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4876 -1.1572 0.2168 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3368 -1.6251 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 -0.6979 -0.1424 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2802 -0.1814 2.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 -1.7230 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 -0.5664 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 0.7421 1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -2.9044 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 0.4259 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 0.6260 2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 -0.5499 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -2.0486 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 -2.2848 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 -0.2507 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 1.2065 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 0.9729 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 -2.9163 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 0.3220 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 1.3918 -1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1858 2.5323 -1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 3.2471 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 4.4025 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 5.1446 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 0.5575 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -1.3579 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 0.3380 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -0.7342 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -2.4863 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 0.8446 2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 -0.8433 2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 -1.6782 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -2.7080 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 0.3319 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 -1.2832 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 1.6680 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 0.8220 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 -2.9343 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 -3.1161 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 -3.7485 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 1.5234 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 -0.2203 2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 0.2668 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 -1.4578 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -2.2736 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 -2.0564 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -2.8803 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0846 -1.0886 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -0.0603 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 2.0008 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -3.3426 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -3.7224 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0419 -2.1825 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2116 1.7866 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 0.9152 -2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 3.2520 -2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 2.1501 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 3.6284 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 2.5444 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 4.0200 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4782 5.1064 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5088 5.5679 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3365 4.4759 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 5.9653 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 21 2 0 0 0 0 3 24 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 M END > 169870 > 1 > 1 12 7 13 11 3 4 8 2 9 10 5 6 > 16 1 -0.43 11 0.14 17 -0.28 18 0.14 2 -0.57 21 0.45 22 0.06 23 -0.14 24 0.49 25 0.06 26 0.66 27 0.06 3 -0.57 4 -0.57 57 0.15 9 0.34 > 8.8 > 9 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 4 27 28 29 30 hydrophobe 5 5 6 9 12 14 rings 6 11 17 19 22 23 24 rings 6 5 6 7 8 10 13 rings 6 7 8 11 15 17 18 rings > 31 > 6 > 0 > 0 > 0 > 0 > 1 > 10 > 0002978E00000001 > 85.4499 > 45.769 > 10291535 26 18333455356466184705 10670039 82 18336826390571874092 10937287 8 17833546800283615893 11059048 146 18053100627380382521 11135609 149 16700065821286506798 11524674 6 9007067846544570169 11578080 2 18267597826787373391 11796584 16 10951787273947936972 12107183 9 17828755145731342618 12236239 1 16661194966365774458 12403259 415 18130505348364194738 12596602 18 16732699458746526089 12788726 201 18188201108555920715 13583140 156 18342447166795581966 13911987 19 17632580478260321262 14251751 18 10807931574790059772 14251764 38 18266737970213962796 14347329 18 18339641136254931800 14713325 29 18410582756081383163 14739800 52 17822558500234771976 15003188 33 18265895766082278294 15163728 17 18263365793662764605 15324884 4 17769907368052016225 15484559 13 14823517080418610096 15876981 60 18115590481844317055 17349148 13 15482679000302159982 21033648 144 17988638644856464376 21033648 29 18200867482797959410 21033650 10 18261694605262137406 21133410 52 10744687713384093122 21859007 373 18201139007053299056 22182313 1 17846483855900813448 22393880 68 18130783495079062358 22907989 373 18273221871803168096 23536364 44 17631175195300335784 23559900 14 16987999526524751378 3493558 16 18114470079659857956 460360 51 18125440813233873778 46194498 28 18126002908821099064 469060 322 17023766528318462977 497634 4 17774453775154364387 508706 21 18272369737322278512 5283173 99 18341051831153232592 550186 7 18341611503571626941 57527585 21 18127389191242036581 7808743 9 18261106331770231613 7970288 3 12390068389770992797 9849439 229 17826503367519341453 > 614.49 12.01 4.39 1.91 13.27 5.39 0.25 4.38 -4.62 -6.9 0.1 0.2 0.2 0.41 > 1297.811 > 341.6 > 2 5 10 $$$$