44475984 -OEChem-04262401213D 40 41 0 0 0 0 0 0 0999 V2000 0.9908 -1.6395 -6.1646 I -2 0 0 0 0 0 0 0 0 0 0 0 -0.3046 -1.9781 1.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 0.5913 4.9076 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 0.2556 1.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 0.5426 -1.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -1.5611 -2.9921 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 0.5802 3.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 -0.7735 5.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 1.3824 5.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 0.2442 2.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -0.7795 6.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 0.7752 5.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 -0.8700 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 -0.6916 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 0.7309 -2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 -0.3344 -3.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 -1.7286 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 1.9883 -3.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 -0.1029 -4.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 2.2093 -4.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 1.1592 -5.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 -0.1226 3.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4487 1.5718 3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 -1.3305 4.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -1.3505 5.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 2.4032 5.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5869 1.5134 6.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9288 0.9863 2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 -0.7406 2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 -1.7990 7.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -0.1494 7.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 -0.4574 7.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 1.4457 5.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 0.6708 4.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -0.1878 5.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 1.1364 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 -2.7326 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 2.8210 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 3.1975 -5.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 1.3445 -6.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M ISO 1 1 125 M END > 44475984 > 0.8 > 2 34 41 49 37 40 59 56 10 18 1 64 46 62 48 28 66 67 11 44 57 69 16 45 39 33 15 55 35 65 20 52 26 50 7 31 70 4 24 13 43 19 47 42 58 21 53 17 51 9 27 54 29 25 68 23 3 36 60 30 32 63 38 14 12 8 6 5 61 22 > 24 1 -0.08 10 0.3 13 0.54 14 0.4 15 0.31 16 0.31 17 0.16 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 -0.15 3 -0.81 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 5 -0.62 6 -0.62 7 0.27 8 0.27 9 0.27 > 7 > 8 1 1 hydrophobe 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 1 6 acceptor 6 15 16 18 19 20 21 rings 6 5 6 14 15 16 17 rings > 21 > 0 > 0 > 0 > 0 > 1 > 1 > 2 > 02A6A65000000002 > 46.8653 > 40.637 > 10591671 39 15885084841076993518 10595046 47 15600227757872083427 10670039 82 15599946261463104592 10730089 173 15603042533477611205 11315621 246 14955930596195744454 11524674 6 13599255456651307198 12166972 35 15668908756033547348 12236239 1 15449641862225346712 12390115 104 15898040442643400997 12596602 18 15153830259138004209 13668630 136 14319547679716683664 13782708 43 14529509286259620318 14251752 14 15674819739144261147 14251764 18 15451610013888024683 14528608 73 15670316113678696256 14840074 17 15227572318211943712 15183329 4 15961647134153511256 15575132 122 15233190839773299444 1577012 14 15812746807112640728 15778101 99 15607267961100833173 17844677 252 15603609963308983449 19427546 20 15455828887470189364 19784866 140 14393011518792915511 200 152 12883762566483933251 20281389 69 15451328525942411288 20645477 70 14318699951540041609 21267235 1 15527888766119618543 21315759 40 15234590582030196491 22061861 79 14607491040162606184 2297311 6 15605865091410808037 23081809 10 15668910899184727017 23198884 109 15669191300435366181 23366157 5 15387718411232609167 23402539 116 15388274961568045248 23557571 272 15533806389345086158 23559900 14 14884998893316494073 25147074 1 14879642961560864247 2838139 119 15525356440617343776 3004659 81 15817248233444239043 32948 21 15746596987840029409 34797466 226 15391951874432958776 3545911 37 15531546785633787685 4073 2 15591229290750352979 4325135 7 15528167964958606942 474 4 15374494589100309313 542803 24 15448519230846703921 543368 44 15663005426696039040 54446538 1 15525073900398781105 59682541 52 15111603803173504144 59755656 215 15464001707797401910 59755656 520 15012519925546429655 8988823 20 12667299504773981835 9996256 80 15531266435833435503 > 418.31 18.05 2.02 1.13 16.56 0.2 -0.57 0.41 -5.03 -2.67 -0.05 1.53 0.11 -1.81 > 853.181 > 247.4 > 2 5 10 $$$$