70232980 -OEChem-05102419043D 39 41 0 0 0 0 0 0 0999 V2000 -3.8248 1.3891 0.5054 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 0.7129 0.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 3.1886 -0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 -0.2629 -0.4742 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9347 -0.9376 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3329 -2.4012 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 -0.6576 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 1.0301 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 1.6748 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6869 -2.6859 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3417 -0.2352 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 -0.9734 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2756 0.9817 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 0.2624 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 2.1199 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 2.0117 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 0.5848 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 2.4421 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5967 -0.8142 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 -2.3396 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7719 -2.1678 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 -2.9224 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6768 -0.2846 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9338 -0.6643 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 -3.0487 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3687 -2.6575 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -1.3170 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 -0.8713 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6732 -2.4722 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9529 -3.7392 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4702 -2.0765 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -0.5734 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 2.7203 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 -0.0146 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 3.2924 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4144 -0.2312 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 -2.9384 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7355 -2.6356 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8852 -3.9740 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 16 2 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 70232980 > 0.8 > 1 32 25 19 75 27 2 33 69 4 59 62 16 87 41 81 71 23 6 46 56 52 31 79 21 37 18 45 29 10 24 85 43 40 63 35 38 12 84 8 83 77 50 74 39 67 78 60 22 73 42 51 9 86 61 5 55 7 70 47 49 11 48 66 36 28 53 58 30 34 26 13 82 15 89 88 54 68 3 17 76 14 44 65 57 80 72 20 64 > 27 1 -0.08 11 0.04 12 0.23 13 0.29 14 -0.15 15 -0.15 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 7 0.28 8 0.08 9 0.09 > 6 > 7 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 11 12 13 rings 6 11 12 19 20 21 22 rings 6 8 9 14 15 17 18 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042FAB9400000001 > 57.3617 > 35.593 > 10 15 11383826086925847454 10042902 136 18408324367893341542 10050765 1 18409729548017984196 10622 236 17626932424969186487 11036077 4 18131078095754943689 11524674 6 16988556875302722830 117089 54 18191596452092869107 11809386 21 18115300064983215354 12107183 9 18340496560691358697 12422481 6 17560801026599985678 12633257 1 15840986792551182189 12643181 29 18337947870782736886 12760667 363 18343295959917723215 13009979 54 18413395345047962617 13533116 47 18267021837318580905 13551218 46 18341050808777079343 1361 4 18194402196368356470 13690498 29 17968376753916237596 13911987 19 14490479664146419600 14123256 34 18334298681694986459 14251740 57 18411694426861729680 14251751 18 18341895169535662678 14251764 30 18409728444136919038 14347332 77 18334292042128850468 14420673 8 18411704274995392491 14556957 393 16081945736958101326 14866123 147 18340209601215139889 14931854 50 17749100084763543059 15042514 8 18411418393456257973 15188451 53 16557621031949842295 15510800 12 18059861606500719974 15519825 34 14763766668297224935 16120349 21 18341621365069803985 17492 89 18410572924621947020 17780758 139 17989205910692985945 1813 80 17821725065418913140 19784866 240 18409733966916008145 20028762 73 18411979187230777154 20621476 21 18272374114664112526 21033648 29 14835861572853001185 21267235 1 18334581248072950955 22950370 63 18337674229990092717 23379529 103 18263927803150814746 23522609 53 18122098435198521160 23559900 14 18340475746752535641 2748736 6 9583519785390576770 2838139 119 10665525040916563250 3004659 81 18041273352519278025 335352 9 18337106749057567397 351380 3 18334009514436857042 397830 11 18129926941714804872 465052 167 18343867723566139638 474113 269 18129932508072197943 5104073 3 18060421330516918424 559249 180 18411136909978724921 56633871 153 18271805782673778727 636775 8 18200604580304920070 7970288 3 18409726304773966918 8863177 126 18343578539181187274 999808 66 18113913666709763371 > 439.88 16.81 3.62 0.81 20.75 0.55 -0.03 19.74 -0.08 0.14 0.79 0.07 -0.04 -0.15 > 934.116 > 246.9 > 2 5 10 $$$$