24881953 -OEChem-05012417303D 58 61 0 0 0 0 0 0 0999 V2000 -6.9915 -1.4535 1.6131 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 4.7904 0.7047 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5766 -0.5324 -0.2569 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 0.7241 -0.5014 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 -0.6288 -1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -0.3366 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9646 -0.3468 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 -1.7269 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 0.9034 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0753 -0.6117 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -1.2951 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9247 -0.0669 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2089 -1.6135 1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 -1.1461 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 1.7536 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 2.2402 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 -1.8749 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 -0.9317 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 -2.1748 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 1.9478 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 2.5851 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -2.3893 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 -1.4461 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 -2.7247 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 -1.7404 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 2.9734 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 3.6108 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 3.8049 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6355 -2.2936 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9674 0.1022 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7588 -1.6114 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3091 -1.2105 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0137 0.5238 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 -1.8683 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7377 -2.6341 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 -2.3675 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6302 0.8388 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9337 0.1002 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0406 -2.5084 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 -0.7529 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 2.5815 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 2.9866 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 2.2195 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4673 -2.0487 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 -0.3799 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 1.3236 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 2.4396 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 -2.9530 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 -1.2732 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 -2.9846 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 -3.6685 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2008 -1.5077 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1186 -0.7933 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 3.1272 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 4.2557 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7368 -2.4995 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 -3.2227 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4084 -1.5719 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 36 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 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 20 46 1 0 0 0 0 21 27 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 24881953 > 0.8 > 1 58 29 44 57 30 36 40 38 31 50 33 23 54 56 47 53 43 28 35 48 41 10 25 39 17 55 26 32 2 24 6 42 15 9 34 51 49 21 46 20 37 8 3 27 45 12 14 22 7 11 18 16 52 5 19 13 4 > 36 1 -0.46 10 -0.2 11 -0.15 12 0.23 13 0.23 14 0.05 15 -0.02 16 0.18 17 -0.15 18 -0.15 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 26 -0.15 27 -0.15 28 0.19 3 -0.81 36 0.15 4 0.33 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.45 54 0.15 55 0.15 6 -0.18 7 0.27 8 0.27 9 -0.33 > 7.2 > 7 1 29 hydrophobe 1 3 cation 1 4 cation 5 4 6 9 10 11 rings 6 1 3 7 8 12 13 rings 6 14 17 18 19 22 23 rings 6 15 20 21 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017BAB2100000001 > 78.5946 > 35.523 > 10006869 2 18202007646982879417 10074138 170 17617920449098219800 10369192 42 17535190269547271845 1100329 8 18195808466532405837 12422481 6 18119223276636665008 12644460 14 18341899653328389405 13140716 1 17907571785341933564 13383668 262 16299230284430864264 13540713 4 18114727309925769973 13540713 5 17843671399704557703 13673619 4 18040158401022513503 13899415 154 18411706487140504766 14028597 1 17774452710060978632 14114211 68 17971774399971693204 14347424 109 18411146853313169387 14739800 52 17131263709743602921 14790565 3 17617098452978528029 14955137 171 18342173371562475994 15238133 3 16916798383546715739 15475509 35 17530960289812611147 15475509 84 18271537407727103273 15927050 60 17909265029470440094 16992787 43 18339366370444431260 17686467 74 18263351514157827810 17913733 40 18124033687669381153 17980427 26 17627490959221434380 1813 80 18130796602997262798 19611394 137 18334581243979268970 20028762 73 16971115653117132143 21033648 29 17416098622095078571 21049683 271 18260553333699082220 21267235 1 18336828598443481510 21304253 13 18272646814188758800 21421861 104 18271812358036262141 21796203 349 18269012975593751130 21927370 108 18340210666303693282 2260408 40 17203056187760490510 22849341 161 18272654536629705667 23559900 14 17821728360344293335 249999 5 18265897032807896104 3178227 256 18408612444066676091 3411729 13 18266744764931274757 350125 39 18410572873277778493 3552219 110 18261969453225486868 42626532 9 17386871511669921745 437795 51 18189627196912506662 469060 322 18198350554774593730 5385378 56 18267865171543654760 5912855 24 17977666403437886602 6371380 46 18114458960706205591 8863177 126 18041008388231024443 9841814 1 18410857655015030583 9962374 69 18341040905020663375 > 583.42 15.5 4.69 1.43 8.91 6.42 -0.21 -15.52 -5.47 -7.17 -1.3 1.18 -0.23 1.21 > 1239.638 > 332.3 > 2 5 10 $$$$