22524940 -OEChem-04262400193D 51 54 0 0 0 0 0 0 0999 V2000 1.2562 0.7071 0.2934 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0415 -2.6351 0.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 1.0697 1.6545 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 1.4147 -0.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 5.3905 -0.7891 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -0.8966 0.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 0.0268 0.5794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 -2.8125 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -3.2297 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1136 -1.3885 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 -0.8267 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 -2.2612 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -0.4481 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 0.9412 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 -3.7518 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 -4.5831 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 1.3124 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 0.8541 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 1.2138 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2439 1.5096 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 1.0396 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 1.3994 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 -5.0985 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 -5.5135 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6618 1.3791 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9894 0.2030 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 1.8656 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 2.2409 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 3.2137 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 3.5889 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 4.0752 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 0.5986 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 -3.4524 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 -4.9330 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -0.3817 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 0.6341 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 1.2786 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4774 2.2262 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6184 1.9650 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 0.9654 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4316 1.6078 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -5.8236 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 -6.5621 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6698 -0.2554 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0665 0.3883 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 -0.5199 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 1.2182 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9707 1.8736 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 3.5789 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1455 4.2553 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 5.5524 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 5 31 1 0 0 0 0 5 51 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 23 1 0 0 0 0 15 33 1 0 0 0 0 16 24 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 20 26 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 M END > 22524940 > 0.8 > 2 6 4 3 1 5 7 8 > 45 1 1.5 10 0.35 11 0.11 12 0.47 13 -0.14 14 -0.01 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.1 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.08 32 0.15 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.53 50 0.15 51 0.45 6 -0.64 7 -0.6 8 0.09 9 0.09 > 5 > 13 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 14 17 18 19 21 22 rings 6 25 27 28 29 30 31 rings 6 8 9 10 11 12 13 rings 6 8 9 15 16 23 24 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 0157B40C00000002 > 102.0577 > 66.044 > 10165383 225 18343028761908761817 102385 1 18266737983700809859 10290309 65 18266745684059615921 10411042 1 17690843779895189251 105312 117 18411419492693377988 10675989 125 17908429048066528376 10940486 97 18262806288817207340 11049842 53 18118150037756083022 11059845 2 18194652957726920682 11136131 41 18262236604402707579 11763715 3 17469340574062289550 11796584 16 18342462561113002342 12107183 9 18190166907304513002 12293681 160 17846499175754116712 12422481 6 17751349591528577808 12597179 24 18272373031957340268 12788726 201 18045508761725304474 12988421 55 18271540688723168009 13009979 54 17827361299609532566 13540713 4 17755312171902055057 13617811 41 18194122039323717583 13757389 114 18337401538374639676 138480 1 17330274970588798107 140371 6 16611376360830767475 14117953 113 18338796849101331303 14294032 229 18412545401881154281 14363568 33 17618516384980410531 14713325 29 18335144228027995915 14790565 3 18338516339916975970 14849402 71 17187292266953628001 14955137 171 17686631547144828995 15021287 119 17385443258966296732 15042514 8 17979075212629916019 15230672 131 18337391536103032782 15297060 5 18270401577413039888 15326921 28 18339345388906997504 15419008 42 18059584538582032406 15420108 30 18335694992742343186 15439362 3 17977946782923642717 15664445 248 16609702908322640844 15927050 60 18341048536792621198 16988056 13 17039215524959378325 17980427 26 17981030926098075741 19309040 13 17982442703682790709 19958102 18 18341050800213427870 21033650 10 18117016540452805156 21133410 127 17682118772924606476 21133410 32 15194414577591512900 21796203 349 17250933567500406987 21987440 362 18118126866418011900 23559900 14 17768244970579057474 24771750 20 18123201108137803895 25019877 29 18059591229951532679 255183 313 18198366107104536019 3418910 222 17615408499564973944 4015057 19 16343414111780019528 4107672 100 18337683009594232156 4353968 344 18271799142501267750 4409770 3 18338513140081801467 508706 21 18270690877909295582 5385378 56 18196947569300319353 57124632 79 18123749760255522057 581034 39 18335992999143512045 6669772 16 18270687437276371126 6700243 42 17550431678503800310 7399639 24 18265351546877121107 7808743 9 18408323272081270601 9896288 288 18335708264429263011 9981440 41 18409731721143848609 > 608.38 13.66 7.61 1.08 29.46 6.68 -0.09 -14.7 -0.07 -12.79 2.04 0.34 -0.68 0.48 > 1327.693 > 330.2 > 2 5 10 $$$$