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2.1334 1.1371 1.3105 2.6802 2.182 2.0422 -1.6295 1.2763 -1.6539 0.5526 0.7766 -1.107 -2.5143 -1.417 -0.0007 -3.0061 -3.2154 -0.826 0.7185 -1.5772 -0.7375 0.5425 -0.9581 0.0039 1.3483 2.5191 2.3988 0.2008 1.9504 1.2 0.4322 2.1924 1.3889 -2.1586 -1.1217 -3.2588 2.5297 4.3736 0.4407 1.9816 3.4933 2.6553 2.9047 1.3891 2.3896 -2.4784 -1.7246 -1.669 0.7739 1.1266 2.3329 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043BB5C200000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 150.2413 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.012 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11443803 9 17987523611697461425 12202916 173 18271517680667629694 12643181 29 17895183433888061990 13560911 23 18341043091148460968 13726171 33 17487349132271506281 14659021 117 18272085041436113717 14856354 85 13045939092745692207 15320294 125 17821728355997019998 15361156 5 18129124272008786628 15439362 3 17971181535306739311 15775530 1 17183338960126218837 16114785 44 18270419238787033179 19319366 153 18121236298592770269 3380486 145 17551797345097266437 3383291 50 18335985371440148227 4073 2 17703794669945159604 4409770 3 18042125530557131863 44802255 64 16299208203582735703 484985 159 18114758139126667123 5080951 261 17677059056614578553 6376802 137 18059012925257711029 6691757 9 18333167263166326040 9961470 85 18192729855681545794 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 850.45 21.52 6.63 2.96 83.86 7.57 -0.2 -13.38 -5.85 -11.66 -5.58 -3.79 0.68 -2.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1781.618 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 479.8 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 2 42 27 47 34 43 46 28 21 4 19 37 40 44 15 41 45 9 35 7 11 16 31 25 48 12 29 33 20 32 17 39 36 5 38 8 22 26 18 23 30 6 3 14 24 13 1 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.18 10 -0.66 11 -0.48 15 0.3 16 0.3 17 0.06 19 0.34 2 -0.56 20 0.57 21 0.06 22 0.3 23 0.57 24 0.57 25 0.12 26 -0.14 27 0.28 3 -0.57 30 0.66 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 0.18 36 0.08 37 -0.15 38 0.08 39 0.28 4 -0.57 40 -0.15 41 -0.15 43 0.28 44 0.28 5 -0.43 6 -0.68 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 77 0.15 78 0.15 8 -0.36 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 18 28 29 hydrophobe 6 10 12 13 14 15 16 rings 6 25 26 32 33 34 35 rings 6 31 36 37 38 40 41 rings 7 2 11 19 23 24 25 26 rings 44 2 1 1 0 0 0 0 1 2