180314 -OEChem-03252309513D 51 56 0 1 0 0 0 0 0999 V2000 -2.8903 1.1911 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3114 -0.2020 2.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 -0.7864 -0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 -1.9966 -0.0957 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3918 -1.0756 -1.2445 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6963 -2.1254 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 -0.1775 -0.1376 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9018 -0.9490 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -1.4639 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 -0.9751 1.1457 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8039 0.2530 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 0.3063 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 1.3377 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -3.0217 -1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 -2.7934 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -0.0270 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2188 1.4487 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 -0.3595 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 1.0476 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 2.5488 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 2.6395 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 -1.0584 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 1.7557 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 3.7522 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 -0.3274 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9652 1.0584 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3451 -2.9990 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -1.4159 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1505 -0.3963 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 -1.9389 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -2.2588 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 -0.6615 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -1.8748 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 -3.9868 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9003 -2.5561 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 -3.2290 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 -2.1185 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -3.6963 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 -3.1036 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2931 0.5602 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2200 0.5142 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 -0.9986 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 3.5703 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 0.6220 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8818 -2.1391 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 2.8384 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 3.8541 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1076 3.6734 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 4.6731 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 -0.8531 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 1.6055 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 44 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 17 2 0 0 0 0 13 20 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 180314 > 0.6 > 1 2 4 3 > 24 1 -0.36 10 0.28 11 -0.14 12 -0.15 13 0.08 18 -0.15 2 -0.68 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 3 0.05 43 0.15 44 0.4 45 0.15 46 0.15 5 0.14 50 0.15 51 0.15 6 0.26 7 0.28 > 1 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 cation 3 6 14 15 hydrophobe 5 3 12 17 18 19 rings 6 1 5 7 8 11 13 rings 6 11 12 13 17 20 21 rings 6 18 19 22 23 25 26 rings 6 3 4 5 6 11 12 rings 6 4 5 7 8 9 10 rings > 26 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 0002C05A00000001 > 111.1316 > 57.926 > 10006869 2 18123463887475406345 104564 63 18339078185884460600 10616163 171 18339077077867294332 10675989 125 17251156334210634069 10863032 1 18120932798216215339 10906281 52 18336562555046804013 10948715 1 18339638923876827597 10967382 1 18410851105295178436 1100329 8 18266174131086117197 11640471 11 17202508652892814755 11680986 33 17979924812942002244 12011746 2 18335417971889389791 12236239 1 17775284988912819279 12422481 6 18196950880366339209 12633257 1 17971216917368779787 12788726 201 18341629139103800924 13140716 1 18265335190697113051 13224815 77 18410291402495229804 13583140 156 16661464338403777844 13965767 371 17412784676963999401 14178342 30 18194107522423797792 14223421 5 18195246620184463652 14787075 74 18335978761257963911 14790565 3 18411423937789779236 15196674 1 18410570720997431364 15209289 33 18412541041840177324 15309172 13 18341896341613425966 16945 1 18339938059917490575 19591789 44 18339073912339123846 20028762 73 17913211146269590071 20510252 161 18343015575857931136 20691752 17 17388832872139658551 20739085 24 18264790851064403704 20905425 154 18196651791733976414 21197605 99 17981057323711687089 21267235 1 18411140233987974110 21421861 104 18118120273331936859 23184049 59 18339366365415844618 2334 1 18050005798431656821 23402539 116 18271796969036208414 23493267 7 17168688778733549165 23558518 356 18191873309941981509 23559900 14 18268421512170128856 2748010 2 18410568475167613020 335352 9 18410569587126039654 3380486 145 18262531398109295971 3383291 50 18261946350898154402 34934 24 18340478989921498149 350125 39 18411417285512775876 392239 28 18334299776995848434 4340502 62 17677896730336201253 5265222 85 18341899598327570126 568465 68 17968673729630236411 57527295 17 17972567006389989063 59755656 215 18338234856023244639 6004065 56 18197765808115280773 70251023 43 18125446302619250863 9709674 26 18267023856048103582 > 518.35 7.65 3.4 1.21 4.05 1.12 0.31 0.82 1.33 -0.01 0.02 -0.93 -0.62 0.19 > 1187.383 > 269.3 > 2 5 10 $$$$