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0.4444 -0.6934 0.0204 -0.3416 -0.2047 0.5076 0.3967 -0.553 0.5936 0.7227 0.23 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091884C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.6394 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.746 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11312055461302446727 10050765 1 18409166614758947108 10411042 1 18410293622576551396 10595046 47 18262241002976147630 11297750 10 18271795805754900768 11331351 85 18272928345432957125 11720765 8 18339924943135328577 12107183 9 18341626893299356217 12166972 35 17748830726348237846 12592606 108 18411696621844141327 12758862 56 18335135415119498011 13248334 5 18050849115329726856 13631057 29 18335702685946941114 13690498 29 18040428885188366223 13955234 65 17907304595590006025 14068700 675 18333734598444880748 14347332 77 18336264536204066182 14955137 171 18339359768425179895 15890870 6 18047479109198847948 15927050 60 17617101308751490994 16087824 20 18265895745251884101 16992752 21 18410867538457179804 17492 89 18049163560442576059 18681886 176 18340199790988064203 20238998 120 18411982468363907305 20771845 65 18342178920792578841 21049683 271 18342742970653396608 21267235 1 18335142012162857699 21304303 172 18342742871563193569 21716022 299 18042420169276257508 22224240 67 10592043557445071111 22311459 1 18122906434626618548 23522609 53 18121535468096534980 23559900 14 18337667650633062419 24771750 20 17393895384805471700 249057 3 18409728491714083007 283562 15 18261957323921390266 3004659 81 17967248723858901674 3103668 31 18115018590286690621 335352 9 18408039628900300207 3534868 343 18335154085463159364 3627633 1 18338798909815701541 437815 12 18334857242592660215 439807 62 18334575724772154902 4408954 87 17053615932603394065 5219985 9 18413671309486075915 58083652 198 18408891762911178049 59521099 67 18271239530360141425 5969126 39 18339919325407087710 6058803 2 17770226273885268151 6697151 62 18267279076459316255 6698420 124 17264974988385965352 6700243 42 17842308924625213172 77188 2 18411420652102835412 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 590.78 20.33 7.2 0.78 3.05 18.14 -0.01 -30.93 1.92 0.7 -1.84 0.08 0.27 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1237.06 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 337.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 33 71 69 49 20 40 18 62 68 61 77 45 11 48 51 60 6 78 54 37 58 38 17 25 39 15 22 12 30 67 57 10 47 66 41 56 32 70 28 4 55 34 35 63 76 65 3 46 53 52 27 23 21 43 2 9 16 73 64 72 75 5 26 14 74 13 59 8 29 24 19 31 36 42 50 7 44 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.11 11 0.69 12 0.14 13 0.62 14 0.62 15 0.03 17 -0.14 19 -0.05 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 -0.15 26 -0.15 27 -0.15 28 0.11 29 -0.15 3 -0.57 30 -0.15 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.42 7 -0.6 8 0.3 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 6 17 20 21 22 23 25 rings 6 24 26 27 28 29 30 rings 6 5 6 11 13 14 15 rings 30 0 0 0 1 1 0 0 1 4