44475984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 53 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 125 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 17 18 18 19 20 20 21 19 13 7 8 9 10 13 36 14 15 16 17 10 22 23 11 24 25 12 26 27 28 29 30 31 32 33 34 35 14 17 16 18 19 37 20 38 21 21 39 40 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 0.9908 -0.3046 -0.162 -0.8983 -0.4574 0.3601 0.1159 -0.2024 0.8417 -1.1458 -0.5574 2.2264 -0.4878 -0.2568 -0.2488 0.1651 0.1461 -0.4411 0.3716 -0.2317 0.1763 0.9152 0.4487 -1.0027 0.7117 0.8527 0.5869 -1.9288 -1.5444 -0.812 -1.4286 0.2739 2.952 2.5517 2.3343 -1.0184 0.3155 -0.7612 -0.3874 0.3362 -1.6395 -1.9781 0.5913 0.2556 0.5426 -1.5611 0.5802 -0.7735 1.3824 0.2442 -0.7795 0.7752 -0.87 -0.6916 0.7309 -0.3344 -1.7286 1.9883 -0.1029 2.2093 1.1592 -0.1226 1.5718 -1.3305 -1.3505 2.4032 1.5134 0.9863 -0.7406 -1.799 -0.1494 -0.4574 1.4457 0.6708 -0.1878 1.1364 -2.7326 2.821 3.1975 1.3445 -6.1646 1.0841 4.9076 1.2719 -1.3715 -2.9921 3.4772 5.4364 5.6224 2.6959 6.9136 5.4747 0.5445 -0.8758 -2.6864 -3.507 -1.6746 -3.2541 -4.865 -4.6142 -5.4231 3.2078 3.1404 4.9361 5.257 5.2185 6.6793 2.8884 2.9568 7.2248 7.1238 7.5478 5.9513 4.436 5.9813 0.7798 -1.3045 -2.6309 -5.0361 -6.4819 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6A65000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.8653 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.637 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 418.31 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 853.181 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.4 Conformer RMSD 7 2009.12.02 0.8 Diverse Conformer ID List 6 2012.02.08 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 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 1 2