5811650 -OEChem-04162411243D 41 43 0 0 0 0 0 0 0999 V2000 2.6476 0.7383 1.1821 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5121 -1.4375 0.0862 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 4.5423 -1.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 3.7192 0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 -1.1039 -0.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 -0.1349 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 1.1958 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -0.2702 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 2.2701 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -1.2097 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 0.0102 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7137 -0.9565 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -1.2645 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4181 0.2754 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 -1.6822 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 -1.5941 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6703 -0.9862 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 3.5625 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4086 -0.4569 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0735 -1.4234 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0057 -1.6467 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 -1.0387 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7318 -1.3690 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9542 0.2605 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 1.5477 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 1.0961 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 1.9295 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 2.4925 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 -2.1722 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6871 1.0285 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 -2.4395 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 -1.8125 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 -0.7289 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4544 -0.2673 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8575 -1.9830 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5086 -1.9057 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 -0.8253 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 5.3741 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4796 0.9760 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0386 0.3796 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6479 0.4732 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 38 1 0 0 0 0 4 18 2 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 18 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 5811650 > 0.8 > 1 38 35 28 36 25 34 24 23 2 5 27 33 17 29 30 20 18 40 7 21 39 13 31 3 11 19 16 6 9 32 37 4 10 22 26 14 8 12 15 > 34 1 -0.08 10 -0.18 11 0.04 12 0.23 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.66 19 -0.15 2 -0.33 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 0.23 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.57 5 -0.57 6 -0.09 7 0.14 8 0.33 9 0.06 > 6 > 8 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 18 anion 5 1 5 8 11 12 rings 6 11 12 14 15 19 20 rings 6 13 16 17 21 22 23 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0058ADC200000001 > 61.5326 > 40.728 > 10688039 33 18409730664386857260 10815517 723 18340776932056925761 10940486 97 17986950958663754839 11101153 10 18335432305034663460 11646440 116 18335709364135777051 12107183 9 16052695343046317986 12236239 1 17132116870500408255 12516196 113 18409729594781946355 12788726 201 18187919534778936705 13383665 225 18266200391307833156 13533116 47 15554456171472473462 13540713 4 18058162822839541550 13583140 156 14476677455981080882 13685833 64 18343587373307033459 14028597 1 17677041344232552633 14294032 229 18118973477049582436 14508225 48 18410009939997817533 14840074 17 17988927807608572150 14955137 171 18338239391909856251 15021287 119 18270682086739007183 15081414 286 18266173022958687761 15131766 46 16126377173782998848 15198563 99 18335984160117102797 15238133 3 18334304162969710741 15849732 13 18060418041167925343 16087824 20 18265615382703449053 17357779 13 18341600529993689820 17980427 23 17489041417767392537 18006028 8 18409729581912673919 1813 80 18200329799841631054 18365409 1 18192710039061567773 19141452 34 17846213414189170950 19301676 85 16541312640862496630 20238998 120 18341612633206924409 21033648 29 17917135183304521587 21033650 10 13913438267136739486 21236236 1 18272090448720986713 21285901 2 18201164273538578454 21521721 280 7925914794371274799 21641784 216 18263381264747492932 21792961 116 18040986311328742527 22079108 93 8214142945329143051 23175994 123 18335140942504627539 23402539 116 18343016709428558391 23557571 272 18408600345090425604 23559900 14 18263360446376032715 23845131 108 17549834282866263497 266924 87 18264202509048044182 283562 15 18336828593699861562 3004659 81 17967816076290574862 314173 85 18410860974966604770 3633792 109 17060345072492607079 437815 12 18336263526923376319 469060 322 17458629947934153957 5104073 3 18129094534182457258 5758199 1 8358264761156721887 5969126 39 18413385415193817724 59755656 215 18408322159785012979 6669772 16 8430330042806743592 9971528 1 18270676592826521361 > 484.89 15.48 3.42 1.14 1.01 6.43 -0.04 -9.72 0.84 1.71 0.64 0.06 -0.08 1.21 > 1018.246 > 275.7 > 2 5 10 $$$$