189727 -OEChem-12061804013D 45 47 0 1 0 0 0 0 0999 V2000 4.3845 1.8697 1.2181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0916 -3.5847 -0.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5848 1.6680 -1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 2.1430 1.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 0.4488 -0.5945 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8673 -0.5030 0.1738 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3853 -0.1015 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 1.9044 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 -1.9599 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 0.0021 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 2.3281 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 1.4036 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 0.3777 -2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1711 -0.4213 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -0.8502 1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8528 -1.3549 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2045 -2.3928 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 0.9177 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 -1.7665 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9262 0.5056 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 -0.8346 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5753 -1.3021 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9879 1.5028 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 -0.4439 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 2.0125 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 2.6196 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 -2.6328 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -2.1315 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 3.3430 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 2.3493 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 -0.6283 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 1.0342 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 0.6994 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -1.4902 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 0.1253 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2247 -0.1358 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 -1.9334 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 -0.5382 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -0.6458 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 1.9713 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 -2.8156 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 -2.3768 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 -0.7892 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2479 -1.1163 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2983 2.3405 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 45 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 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 17 1 0 0 0 0 16 19 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > 189727 > 0.6 > 1 2 > 21 1 -0.57 10 -0.14 11 0.06 12 0.45 16 0.09 17 0.42 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.14 22 0.14 23 0.63 3 -0.65 4 -0.57 40 0.15 41 0.15 45 0.5 5 0.14 7 0.06 9 0.06 > 1.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 23 anion 3 7 14 15 hydrophobe 6 10 16 18 19 20 21 rings 6 5 6 7 8 11 12 rings 6 5 6 9 10 16 17 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0002E51F00000001 > 86.1223 > 45.766 > 10411042 1 16970266821903949430 10646746 165 18411143549354586340 10948715 1 18272651259527532302 10967382 1 18265897947366547495 11370993 70 18410849971402602715 11725454 13 17417806317970955232 11961588 58 12246804198357215130 12011746 2 18339365154577854974 12173636 292 18268988850661943247 12236239 1 17676493839498498086 12251169 10 18263075690497630984 12390115 104 18270697453150823368 12403259 415 18412833503111252457 12403260 363 18338792420446482831 12507560 40 18341896333128934356 12633257 1 18335977567394433048 12788726 201 17911218826588171942 12892183 10 18115023125143881098 13140716 1 18409166593098649913 13224815 77 18260555536679376045 13544592 145 18272381871316793102 13583140 156 16271629187719132270 13965767 371 18043249042092684881 14178342 30 18335432244493099065 14466204 15 18338228267738766664 14787075 74 17987231312743411571 14790565 3 18335713762303945180 15042514 8 17976545236601081419 15196674 1 18409729573259260424 15536298 74 18341617052890931566 1601671 61 18261681376567414094 16945 1 18263919003073788702 17349148 13 18260542359988958263 17804303 29 18334862705680024670 1813 80 16660354896932972132 18186145 218 18272101490749426149 19591789 44 18409733971227014030 20028762 73 18200594834080315015 20157964 124 18267016164590169901 20510252 161 18271813479222758121 20715895 44 18193548970464477849 20739085 24 18260833661777054060 20832881 197 18127985105058573214 21033648 29 18272081738316444248 21267235 1 18336558199596479394 21731228 192 18335988635577954347 21756936 100 17841705520496655576 22149856 69 18265640736095000761 23184049 59 18261105296735483814 23558518 356 18190741032145964666 23559900 14 18271534117728737662 2748010 2 18336841835068321239 2838139 119 15051447293172420664 335352 9 18338234856408346870 350125 39 18336275629935500911 474 4 18341329985951334089 5104073 3 18408322185353675545 58807428 26 18334574616274486331 59755656 215 18335425643181385647 6328613 192 18336552694397978396 633830 44 18202280277708856660 7097593 13 18189886681899320016 7364860 26 18196376913980376839 7808743 9 18122907805137846144 9709674 26 18410300224279460639 9862522 239 18114446882551489373 > 449.85 8.84 2.87 1.15 3.29 0.93 -0.27 -3.48 2.24 0.52 0.19 -0.62 -0.23 0.33 > 975.88 > 245.7 > 2 5 10 $$$$