53383324 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 28 28 29 29 30 30 30 31 31 31 32 33 33 34 34 35 17 11 12 22 35 8 9 12 11 16 37 13 14 10 11 36 13 15 17 18 14 19 22 23 38 20 21 25 26 39 24 40 28 30 29 31 33 24 41 42 27 43 27 44 45 32 46 32 47 48 49 50 51 52 53 54 34 55 35 56 57 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 8 5 10 11 36 3 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -2.363 -1.1027 1.4362 3.3634 0.8714 -2.4568 3.2944 -0.3787 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-0.6757 1.0715 1.3834 1.7785 3.1297 3.6328 -1.7351 -1.2949 -3.2343 -1.242 -3.0161 -5.1578 -5.0898 0.8383 -0.7298 0.3012 0.5832 2.0692 -0.672 -0.2254 -1.7232 1.269 0.1592 1.9125 1.842 1.0641 3.6697 4.5986 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E909C00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.2717 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.81 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 16699751622063060855 11049842 53 18337125526612251150 11377469 6 17535733428813508298 11582403 64 17203028756178377734 11725454 13 17274814787981916172 11763715 3 17327174859000253554 12128747 34 18060138726691522598 12160290 23 17841454805405695435 12422481 6 17896864496096704146 12788726 201 17684386326519284427 13009979 54 17611454625644119730 13965767 371 18190164720675366738 14739800 52 17845085174078741393 15297060 5 18124629489532341109 15878777 1 12786919025650744998 16114785 44 16769257245934566320 17980427 23 18040990795321597961 17980427 26 17843659124656272734 20505436 4 17315947582301592116 20600515 1 17338161144493177259 21716022 299 17406873615968414246 23559900 14 17974307434470013329 3380486 145 17025961265069910644 376196 1 17131819989306780112 394222 165 17532961447586826269 44802255 64 16126676271279906440 469060 322 18268448982912414563 50150288 127 17174370131255115642 513202 73 17025970967421910602 5223283 242 15479048241219724617 57527295 17 16841394888903109196 57527358 35 17202460308746446326 57527573 199 18060132154822081856 5951187 136 16914824622367016065 6287921 2 18118417154852145407 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.46 10.21 4.79 3.89 9.23 8.35 -3.13 -10.06 8.19 1.23 0.49 -7.03 -3.78 -1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1519.901 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 358.3 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 3 69 46 42 39 86 84 72 34 54 35 47 76 23 58 53 60 18 64 81 83 71 62 1 88 70 79 77 52 66 45 32 25 78 80 41 55 68 67 7 11 82 87 85 24 50 2 27 31 13 40 14 51 44 9 20 63 57 21 30 56 36 17 33 26 49 73 29 37 38 6 74 59 16 15 61 22 65 48 4 28 43 5 10 75 8 19 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.19 10 -0.14 11 0.57 12 0.63 13 0.18 14 0.53 15 -0.15 16 0.12 17 0.19 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.14 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.14 31 0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.01 37 0.37 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.48 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 -0.63 8 0.5 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 4 22 33 34 35 rings 6 10 17 18 25 26 27 rings 6 16 20 21 28 29 32 rings 6 5 7 9 12 13 14 rings 6 9 13 15 19 23 24 rings 35 1 0 1 0 0 0 0 1 3