44329221 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 8 8 8 7 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 1 1 4 1 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 6 34 15 38 17 39 5 7 19 20 6 8 18 9 21 10 11 22 12 23 24 13 14 25 26 27 28 29 30 31 32 33 15 35 16 36 17 17 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 5 4 8 6 18 2 1 6 1 5 9 21 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 0.8165 -3.2037 -4.7876 2.9366 1.5806 0.6551 3.0202 1.7154 -0.8015 3.2143 4.1681 2.7259 -1.3457 -1.5959 -2.6845 -2.9348 -3.4791 1.2394 3.6582 3.2014 0.8892 2.0961 0.7397 2.0067 4.1154 2.3636 3.3236 5.1214 3.9995 4.2684 3.7577 2.579 2.605 1.7321 -0.7242 -1.1924 -3.5422 -2.5093 -5.179 -1.3475 2.3265 0.0446 -0.0597 -0.5911 -0.3354 1.4204 -2.0708 -0.2302 1.889 1.8404 -2.3146 1.0116 -1.3754 1.1082 -1.2789 -0.0371 -0.0277 -0.4169 -0.4272 0.597 1.8494 -2.4397 -2.6841 1.4557 1.6336 2.9788 1.4207 1.5077 2.9308 -2.2342 -1.6175 -3.331 -1.3037 1.9032 -2.3539 -2.1793 3.0012 -0.8455 1.9479 -0.4835 -0.5849 0.0956 -0.254 0.9553 0.0925 -0.6475 0.5436 -1.3408 0.9964 -1.7621 0.216 0.4918 -0.1636 0.1125 -0.2152 -1.1293 -0.542 1.0203 1.477 0.4864 -0.9835 0.2131 -1.7891 -1.9792 -1.3722 0.6565 2.0264 1.0121 -1.4083 -2.593 -2.1523 2.2713 0.2533 0.7372 0.0751 -0.3916 -0.5633 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A4690500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.2807 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410855434400737921 10871710 139 16033236701722487900 11132069 177 18262233434157114584 11715629 250 18334853896622985765 11759241 127 18336541724291472863 12173636 292 18409442571081717693 14250199 8 18339934709579106087 14415576 193 18410576193118160268 15502722 9 18131075917911235582 15536298 74 18410294683502227365 18186145 218 18190462662546257429 20361792 2 14979673260732091795 20600515 1 17476331939075107672 20645477 56 18336549330958349113 20645477 70 17988927734235561679 20671657 53 17771359573514613390 21524375 3 18262796388774580136 21618674 68 18410573981083636341 21947302 44 18334301972140685526 23114952 82 18270976647636770838 23402539 116 18116983575792948058 23557571 272 18043547190032166371 23559900 14 18199464364048018454 3060560 45 17988922327420166908 351380 180 18263072374767535160 474 4 17676769854886180964 5262128 65 18057337084415432918 5281201 14 18270405983832187637 58051976 378 18410849992793147143 6049 1 18191612820080403651 6333272 397 17749674089962348824 7364860 26 18272934886720630174 81539 233 18411982503060976654 9709674 26 18412267220421712063 9925002 15 16973924892487910814 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 327.26 7.75 2.49 1.29 2.19 0.25 0.08 -3.35 -1.54 -1.72 -0.77 -1 0.32 1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 657.238 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 193.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 33 34 50 43 44 23 36 37 30 40 52 15 27 26 22 39 46 10 48 28 38 47 17 54 35 32 29 31 20 25 1 24 21 53 41 19 18 45 49 9 42 8 2 16 6 7 11 51 5 12 14 13 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 19 0.45 2 -0.53 20 0.45 3 -0.53 34 0.4 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.91 5 0.5 6 0.42 7 0.5 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 2 donor 1 3 donor 1 4 cation 1 4 donor 3 7 10 11 hydrophobe 6 9 13 14 15 16 17 rings 17 2 2 0 0 0 0 0 1 10