4840582 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 41 42 43 16 8 8 8 8 8 8 7 7 7 6 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 6 -1 10 1 1 1 1 1 4 4 5 6 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 24 24 25 25 2 3 8 16 23 26 22 10 10 11 12 19 22 41 26 13 27 28 14 29 30 15 31 32 15 33 34 35 36 17 18 19 37 20 38 21 21 39 40 23 24 25 42 26 43 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 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 41 42 43 -3.5846 -3.0219 -4.5892 3.9254 1.0545 7.3542 5.822 -4.1602 1.3452 6.1535 -3.1699 -4.8973 -3.8893 -5.6417 -4.6912 -2.2505 -0.9874 -2.4886 0.0669 -1.4343 -0.1565 1.7556 3.2021 3.8853 5.2131 5.185 -2.661 -2.4233 -4.2009 -5.6305 -4.5675 -3.1613 -6.1545 -6.4126 -4.0058 -5.2595 -0.8712 -3.4759 -1.6085 0.6559 2.0622 3.5209 6.0787 -0.4735 0.2761 -1.4903 -0.0425 1.1696 0.1645 -1.2632 0.6235 -0.6805 -0.2362 1.6414 0.0018 2.7444 1.0818 2.1754 -1.2124 -0.6493 -2.3442 -1.2347 -2.9295 -2.3747 0.4511 0.7787 1.7788 1.5821 0.4618 2.0907 1.1833 -0.5155 -0.7218 3.2799 3.474 0.6345 1.529 1.7636 2.9758 0.233 -2.7901 -3.8167 -2.8414 -1.1665 2.5632 2.1861 -1.4151 -2.5172 -1.6391 0.1607 -1.3999 0.8036 1.476 -0.2304 0.0217 0.8144 0.2297 0.909 0.999 1.687 2.1662 -0.5265 -0.607 0.2358 0.094 0.9368 0.8659 -0.6956 -0.596 -1.1558 -0.7072 0.0904 -0.6291 0.8863 1.5768 0.5392 0.3227 1.3706 2.5457 1.0468 2.9171 2.6528 -1.2169 0.3069 1.5385 1.4174 0.5564 -1.8031 -0.9405 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049DC8600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.7414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.933 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 11747522564700077321 10087517 78 18130785663605101720 10291535 26 16630535020363742331 105312 117 16415482627777304069 10692045 39 18267591213012861370 11315181 36 18339918328995747980 11405975 8 18188490293663377034 12107183 9 18334012757938941058 12107698 1 17774434005757660405 12422481 6 18115585929326701380 12596602 18 17676494985632592601 12633257 1 18260830414628745900 12895836 83 16702305607923858593 12895837 130 17489589003932192913 13177829 73 18343024367465731216 13947920 75 17489575754770188973 14251764 18 18334295409604633284 14251764 30 13767921313314090248 14251764 38 17844803874826892512 14466204 15 18273495663331046096 14713325 29 17846504772671444551 14955137 171 15863791703378264038 15021287 119 16950562203581333852 15183329 4 18259980488262167390 15352257 5 13407067068930153144 15880784 105 11602827907909938575 17980427 23 18343585178726373844 18222031 100 8502368889090176406 18769570 83 17917996057289587952 19489759 90 17988639718276541550 21033648 29 17418081144929083866 21033650 10 17915488092957803380 21623969 137 16153708700687100888 21756936 100 18272934908321982899 2303208 19 15791450409797191344 23559900 14 18189044460704330596 328310 1195 16128362805593077336 3610482 184 18265915702867163244 392239 28 18193020286213052371 444769 64 18114457856488498538 445580 125 18411987931672739958 469060 322 16733834241300104763 5104073 3 18042684078279221432 57527293 21 16082808956986470065 59755656 520 18335993016370814427 6126387 218 17346043252349540262 6299153 45 18337671897886220058 7226269 152 18130507457383210352 7288768 16 18261126149276616035 7808743 9 17917436372286712905 9981440 41 18201445770059060555 999808 66 16443063864233035298 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.76 15.49 2.72 1.72 20.81 0.43 0.29 -6.49 -5.2 -2.85 -1 -1.62 -0.26 -2.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1034.577 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 65 102 24 5 105 50 99 58 33 76 31 95 108 26 82 112 13 93 104 107 41 78 16 84 32 53 70 30 88 56 11 34 100 89 10 55 47 63 12 61 69 110 106 94 83 29 79 40 17 57 67 48 64 96 90 103 43 86 59 71 51 42 54 109 81 28 14 20 8 87 18 92 45 98 19 62 6 22 15 73 38 25 36 2 21 77 68 85 101 39 72 27 23 7 75 3 46 9 44 91 60 35 4 37 74 66 80 111 49 97 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 1.45 10 0.96 11 0.36 12 0.36 16 -0.01 17 -0.15 18 -0.15 19 0.12 2 -0.65 20 -0.15 21 -0.15 22 0.71 23 0.05 24 -0.15 25 -0.15 26 0.22 3 -0.65 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.85 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 5 4 23 24 25 26 rings 6 16 17 18 19 20 21 rings 6 8 11 12 13 14 15 rings 26 0 0 0 0 0 0 0 1 2