70097483 -OEChem-03292408153D 31 32 0 1 0 0 0 0 0999 V2000 1.5965 -2.8009 0.1833 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 2.2758 -0.2871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 -0.3598 -0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9606 -1.5247 -0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 0.6800 0.3734 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2021 0.4779 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 0.1004 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 0.3288 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 0.4383 1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 0.1400 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 0.2494 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 -0.0958 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 1.9632 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4687 -0.5174 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 -1.3689 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8031 1.0313 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 0.8853 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -1.5150 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 -0.3880 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9566 0.7570 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 0.3575 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 0.5527 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 0.0252 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 0.2207 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 1.8947 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6011 2.8348 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2278 2.1496 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 2.0271 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 -2.4997 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 -0.5167 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 -1.1373 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 70097483 > 0.6 > 1 15 16 9 7 2 13 3 5 10 4 11 8 6 14 12 > 24 1 -0.18 10 -0.15 11 -0.15 14 0.66 15 0.18 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.18 21 0.15 22 0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.5 4 -0.57 5 0.2 6 -0.14 8 -0.15 9 -0.15 > 3 > 6 1 13 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 14 anion 6 12 15 16 17 18 19 rings 6 6 7 8 9 10 11 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 042D9A4B00000001 > 52.6352 > 30.506 > 10366900 7 17822303340458808546 10595046 47 18411136939785124017 10759866 29 18272932712992665366 11287383 113 18335139803800165560 11370993 70 18407760334980946803 11401426 45 16008745831795286593 11471102 20 18408608033303411856 11543360 7 18410572885771822313 12107183 9 17547857356600257505 12236239 1 17917994949820676944 12788726 201 17274549728512668987 13167823 11 18412543184939401639 13631057 29 18128533967287310919 13760787 19 18272931605291626583 14289901 80 18411419471165430417 14528608 73 18410015455157409500 14787075 74 18201156654071422539 15342168 16 18189340237690347052 15375358 24 17458632211170421776 15848702 151 18260548900817890349 16752209 62 16414629342065662225 17349148 13 14345797132202029131 17834072 33 18412545413895306156 17844677 252 18411144597332323084 18186145 218 17022624147993812241 200 152 18341894069412014275 20279233 1 17458071447545264746 204376 136 18336551616086425594 20600515 1 16153717526154239412 20645477 70 18338237064100878798 21267235 1 18343310240468029254 21709351 56 18409163273452855756 22079108 93 18270676592958494000 22854114 59 18333452036672638700 23402539 116 17530962453906006221 23402655 69 18410856516722005480 23536379 177 18410012105093480977 23557571 272 16660642895558823822 23559900 14 18057602062533925426 239999 70 18271530801909009846 296302 2 18408608054087242865 33824 294 18334013874377502946 34797466 226 18130798879192825101 4214541 1 18411418367606923709 4325135 7 18411981394516133812 4340502 62 18410294739379182090 465052 167 17489589004385444895 474 4 18339926034552763888 5104073 3 18335139756566205497 633830 44 17385729058373310417 69090 78 18113056038649021970 7495541 125 17774999137174309257 77779 3 18411136909440674245 8272917 22 18268434538167179486 9709674 26 18335991860977392587 9971528 1 17676491631495015580 > 383.01 11.45 2.08 0.98 4.08 0.57 0.18 -2.53 -1.38 -1.85 -0.14 0.38 -0.08 -0.34 > 806.592 > 216.8 > 2 5 10 $$$$