71204 -OEChem-04262415573D 49 53 0 1 0 0 0 0 0999 V2000 -1.7028 3.0465 0.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 2.8858 -1.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -1.3564 0.4057 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6769 0.1403 -0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 1.0475 -0.2590 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7481 -0.2417 0.5605 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4925 0.6934 -1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -0.7132 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 -1.6587 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5325 -0.4222 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 1.8205 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 -2.5678 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 -2.0031 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 1.9608 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 -3.1150 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 1.5050 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -1.9747 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 -0.6364 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 2.1973 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 -2.9762 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 2.5519 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 -0.3098 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 -2.6367 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 -1.3220 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 4.0849 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 -0.0055 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 1.5779 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 0.3685 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 -2.0740 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 -2.4167 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 -0.6877 -2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4823 -0.0787 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 2.7344 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 1.2353 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2133 -2.3180 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9987 -3.3667 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 3.0148 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 -3.7633 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -3.7246 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 2.6181 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 1.3646 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 2.9666 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -4.0112 0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 0.7080 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5608 -3.4084 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1617 -1.0728 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 4.9465 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 4.3946 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6507 3.7118 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 21 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 19 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 71204 > 0.8 > 1 3 2 > 25 1 -0.43 12 0.27 13 -0.18 14 -0.29 15 0.18 16 -0.02 18 -0.15 2 -0.57 20 -0.15 21 0.71 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.81 37 0.15 4 0.33 43 0.15 44 0.15 45 0.15 46 0.15 5 0.14 6 0.45 8 -0.33 9 0.27 > 4 > 9 1 19 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 5 4 8 13 17 18 rings 6 17 18 20 22 23 24 rings 6 3 5 6 7 9 10 rings 6 3 6 8 12 13 15 rings 6 4 5 6 8 14 16 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0001162400000001 > 71.5154 > 46.097 > 10064457 181 18051980220731397736 104564 63 18338808822831543271 10906281 52 17833001807118700792 10967382 1 18119525681205201931 1100329 8 17906732505882615378 11578080 2 17917983954155936400 11646440 116 18122913293841793491 116883 192 18341901774641573615 12035759 4 18261121746196698111 12553582 1 18408606993705399163 12788726 201 18410583897941251561 13140716 1 18409163350678481683 14081887 123 18341320184604207049 14178342 30 18337662045220992056 14223421 5 18342452668737826384 14790565 3 17259915014125588672 15210252 30 17750239282046967933 16752209 62 18339360739061467007 16945 1 18337106770015289490 17093844 170 18336820995844633900 19591789 44 17258781417368150771 20600515 1 17829881384718944588 20691752 17 18261401112344381859 20905425 154 18411699902428346654 21421861 104 18114449106959394626 23184049 29 18410849941295743958 2334 1 18192432098156514915 23402539 116 17980751955176975014 23419403 2 17560786716021935378 23557571 272 18338794636391014844 23558518 356 18409459071977147780 23559900 14 18267027339767675756 238 59 16669902810821280029 2748010 2 18192716858661894194 283562 15 18337112392449272344 3380486 77 17752189837112483664 34934 24 18197772417605907567 350125 39 18265053527032310049 352729 6 17617654354784614683 394222 165 16373257167908021940 5939293 188 17618219954374005560 6004065 56 17551216794193818759 70251023 43 18341063963903691514 7364860 26 17476082805328865573 81228 2 18335710484837592753 > 492.79 6.2 4.71 1.3 2.08 3.1 0.13 -1.71 0.9 2.52 -1.34 -1.19 0.34 0.21 > 1095.203 > 261.7 > 2 5 10 $$$$