16654 -OEChem-10101915413D 58 58 0 0 0 0 0 0 0999 V2000 -2.2754 -0.6554 0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -0.6722 -0.8923 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 -0.2932 -0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -0.2543 0.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9769 0.5788 1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 0.5647 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 1.3378 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 1.3134 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 0.6196 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3868 0.2680 2.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 1.3150 1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 0.1808 -2.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 1.3029 -1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 2.7150 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 2.7080 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 -1.5365 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -1.4620 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 3.4088 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 -2.3421 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1326 -2.2828 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6762 -1.2212 -2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 -2.1948 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -1.0898 2.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 -2.3084 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 -0.4623 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 -0.3193 3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 1.1810 3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -0.3363 2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 0.6405 2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 2.1678 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 1.6870 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 -0.4150 -3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 1.0669 -3.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -0.4377 -2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 1.7046 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 2.1365 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 0.6183 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 3.2922 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 3.2822 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 4.4948 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -2.6076 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 -3.2773 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 -1.7766 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -1.6465 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 -3.1873 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 -2.5909 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -2.1322 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5785 -0.6046 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9601 -0.6417 -2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0440 -1.5341 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 -2.5462 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -3.0709 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 -1.9762 2.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -0.4447 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 -0.5199 3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -1.7517 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -3.2187 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 -2.6203 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 16654 > 0.8 > 1 79 7 30 81 20 60 14 39 9 3 87 32 68 84 6 44 28 52 31 46 89 59 56 72 38 34 58 63 70 42 33 54 85 18 36 12 57 51 88 67 4 65 13 82 26 24 10 62 37 29 35 47 27 75 53 25 77 71 8 86 50 55 40 49 48 5 74 80 15 73 2 78 76 45 69 43 64 21 83 22 11 61 23 41 66 16 19 17 > 18 1 -0.28 14 -0.15 15 -0.15 16 0.28 17 0.28 18 -0.15 2 -0.28 25 0.15 3 -0.28 38 0.15 39 0.15 4 -0.28 40 0.15 5 0.42 6 0.42 7 -0.14 8 -0.14 9 -0.15 > 8 > 5 3 5 10 11 hydrophobe 3 6 12 13 hydrophobe 4 16 19 20 21 hydrophobe 4 17 22 23 24 hydrophobe 6 7 8 9 14 15 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000410E00000001 > 77.406 > 25.374 > 10366900 7 15481565095700904788 11552529 35 17559942256410610002 11578080 2 18266155336178088605 12156800 1 16966821643793244701 12403259 327 14618583725359933519 12422481 6 17616552661572253713 12553582 1 18410582785539518598 12633257 1 17559954316673256146 12670545 47 16056608603296283384 12788726 201 18130518469995835505 13004483 165 18122876820615856371 13083527 12 17914310593123923457 13583140 156 17343757345720541674 13911987 19 17318198347165679636 13931106 250 18195232326686595189 14081887 123 16702306732598771599 14178342 30 17845946130031825599 14251757 17 15719387326226692980 14251764 38 10517783624769928123 19777482 4 17823691971524956800 20600515 1 17845640581679258687 20626108 58 17986372581351017887 21421861 104 17915465115177707963 21452121 199 17629468959602010801 21452121 71 18410563003067853016 21731516 1 18410302410079827397 22112679 90 18341622494303272192 23114952 82 15286512935808725934 23419403 2 17175685023088002672 23526113 38 16805594919346984629 23557571 272 17060065869025867407 23559900 14 16773251633554052977 23598288 3 18044678415650937793 23728640 28 18049725113887353089 238 59 17679304327919640067 2803657 2 18337400438546415870 3027735 51 16085838995577861938 3380486 77 18200584899894227599 34934 24 18194431993669456957 35225 105 17342345537750269878 394222 165 17553195914797040665 445580 13 17557676325837945001 484985 159 17758090641326135966 49207404 50 15410889665336149802 5161694 15 15647049352402542434 5283178 26 16690216236246539855 6438718 38 17756432552015682848 7399639 24 15577561463062282133 81228 2 17775021067525385223 84936 31 11828938020354891572 > 470.43 6.91 3.36 2.72 0.29 1.2 0 -5.51 0.17 -0.19 -0.06 0.07 -0.23 -2.97 > 950.553 > 281.2 > 2 5 10 $$$$