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0.4201 0.6202 -0.9629 0.162 2.0633 2.6366 1.5007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F9EB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.2255 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18114191804580780558 10675989 125 18342173324060451816 10937287 8 18338791312017723451 11720765 8 18129952148925097150 11796584 16 12247392350830251157 12107183 9 18190435308632935512 12173636 292 18191022507238973414 12363563 72 11024109875583104934 12769317 202 18337386024556886785 12788726 201 17835499884678564171 12925494 130 18117555120794658853 13590594 115 17186451135572004003 13878862 14 17826208736993986477 13944108 23 17977388239438219500 13965767 371 17822836655116905324 14251764 38 17979066412742676972 14251764 75 18411422834109596281 1454969 45 18411418441349537055 14790565 3 18411700993676801367 14848178 5 9727630588167199245 14848178 96 18411131450511367569 14955137 171 17973712594089968978 15082195 135 18196911341752103735 151778 21 18335977588716353432 15238133 3 18408600367018780328 15322687 12 18411697673314186760 16992727 255 18189070823372375964 1768 85 18410299099245968745 18335252 114 18195521502370557455 20238998 120 17185874437755815619 20465049 17 18266752298388483710 20567600 9 18127132974524472001 21033648 29 18409168852536810376 21365058 113 17550117956808071191 21458453 9 18042143079977561881 21716022 299 14259679967194935863 22122407 14 18125729985499393489 23559900 14 17830450580077079891 23845131 108 18187364324969175067 3178227 256 18263649472232096146 3298306 158 18337386042000746909 376196 1 18334575728876978203 469060 322 16589139622880036567 474 4 18340204081686285675 508706 21 17978791539061790688 5252454 2 18187642526995553052 633830 44 18342731923063250205 7808743 9 17969512683083373668 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.95 11.96 5.4 1.41 9.53 0.77 -0.04 -15.14 -1.51 -2.76 0.74 -0.16 -0.08 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1159.848 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 70 24 111 76 32 55 106 42 29 105 4 54 91 93 77 100 21 94 113 98 30 58 121 107 61 83 85 67 116 120 51 72 119 78 92 80 65 15 35 104 110 57 34 59 102 108 53 12 74 114 68 84 69 118 71 73 33 81 13 47 60 75 20 9 95 115 45 22 52 117 88 79 103 41 31 5 62 86 64 14 87 82 50 40 56 16 99 96 43 3 89 39 101 109 11 2 90 6 27 8 25 38 10 97 112 26 66 7 37 28 23 49 36 48 19 63 18 46 44 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.43 10 0.37 11 -0.04 12 -0.18 13 0.63 14 0.03 15 0.09 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.37 3 -0.84 38 0.15 39 0.15 4 -0.84 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 0.28 6 0.37 8 0.14 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 6 1 2 acceptor 1 3 cation 1 4 cation 6 14 16 17 18 19 22 rings 6 15 20 21 23 24 25 rings 8 3 5 6 7 8 9 10 11 rings 27 1 0 1 1 1 0 0 1 1