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0.1121 1.5751 3.4079 2.4705 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0168BBED00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.0623 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.813 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17603584175093252568 10554248 39 16701738233505854661 10638233 991 17775563169248960480 11646440 116 18260267464686334852 12035758 1 17894626006919796080 12236239 1 17846778503468256895 12516196 113 18411134745099209317 12596602 18 17989489636791884451 12730499 353 18334294250074583874 13402501 40 17603594015053154275 13533116 47 18272933778650865690 13955234 65 18338228268335261882 14251757 52 15984816073871975568 14251764 18 17704069604007846693 14341114 176 18335143059686121279 14347329 18 14979963557766911267 14386348 63 17821733793388453075 146900 427 18342173367246572410 14840074 17 18272368659490761335 14849402 71 18198061580453447552 15081414 286 18408888421400267356 15183329 4 15410900647493666035 15238133 3 16200145474326588842 16994733 274 16414905479110343528 17844677 252 18339923710273661501 19489759 90 15052011260996056415 1979834 28 18260834795505800750 21033648 29 18040424474420294845 21521721 280 18411699924451750832 21623969 137 18187369817762444923 21781051 124 17749115466069896242 22224240 67 18335980951728428970 23081809 10 17275097336404987079 23402539 116 11602815783633908703 23522609 53 17417543487342184833 23559900 14 16877663487743902413 239999 70 17676212346724915002 3178227 256 18187366545699030960 394071 54 18342460348345209988 397830 11 17677337258694509513 4340502 62 18410290329054170790 465052 167 17167859769026533364 5758199 1 18271524290743577720 6328613 192 17203327853063428872 7495541 125 15647055979647733564 9995097 60 18113339713007450159 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 507.5 18.82 2.1 1.64 7.18 1.13 0.21 -6.62 5.61 -4.66 0.23 3.17 -0.37 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1092.834 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 105 77 86 69 18 89 103 9 42 49 97 54 52 4 63 114 51 106 74 70 55 113 57 37 115 96 7 38 94 44 8 99 50 13 110 43 28 104 66 80 90 17 92 87 111 75 5 101 12 26 34 81 56 88 53 41 100 30 62 102 72 85 2 20 76 98 61 95 24 10 6 22 23 3 45 29 67 33 27 58 112 65 46 40 93 47 36 91 108 31 78 82 32 68 107 14 19 11 21 79 39 60 84 15 25 109 71 16 73 64 48 35 59 83 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.28 11 0.27 12 -0.12 13 0.27 15 -0.07 16 0.18 17 0.71 18 -0.18 2 -0.43 20 -0.3 21 -0.15 22 -0.15 23 0.28 24 -0.15 25 -0.15 26 -0.15 3 -0.57 4 -0.81 41 0.15 44 0.15 45 0.27 46 0.15 47 0.15 5 0.03 51 0.15 52 0.15 7 0.14 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 18 19 20 21 rings 6 1 6 7 10 12 15 rings 6 19 21 22 24 25 26 rings 6 4 6 7 8 9 11 rings 26 3 3 0 0 0 0 0 1 1