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Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.829 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18337124363308752692 10906281 52 18338526231622486395 11607047 74 16411508069906252257 117089 54 12318366939117071860 12166972 35 17822569417919812214 12236239 1 18040150699650435547 12293681 160 18334580148382027474 12788726 201 18411704249209427072 13533116 47 18337947892759435106 13673619 4 15698000717260455842 13782708 43 16916516843987409470 13899415 154 18411981368915102801 13911987 19 18335424564632995115 14415361 349 17131539618490177719 14767858 380 18408884035827084319 14931854 50 18335995211684594268 15048467 5 17749388161363177351 15183329 4 18409446982029039205 15475509 8 17988374671787011041 15849732 13 17418367013504305493 16994733 274 16225760813951386565 17492 54 18335144189251821466 17913733 40 10953730093861814009 18681886 176 18130493224362530123 19319366 153 17968084292598566875 20157964 124 17240763961121685002 2026 5 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18261114083964563778 5385378 56 10665495289361807053 5486654 2 18411980260534471986 7237137 82 18337665301096333221 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 525.18 18.86 2.67 1.46 5.8 2.93 0.66 -0.43 10.64 0.2 -1.04 -1.03 0.06 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1118.938 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 292.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 37 52 54 63 48 24 61 21 22 58 43 40 26 55 20 9 29 53 47 38 7 62 10 23 50 11 25 64 13 17 59 33 32 12 36 2 46 27 6 30 65 35 16 8 31 60 4 66 51 34 3 5 28 49 44 42 15 19 14 41 56 57 39 18 45 67 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.43 10 0.28 14 0.12 15 0.78 16 0.09 17 -0.15 18 0.08 19 -0.15 2 -0.17 20 -0.15 21 0.63 22 0.08 23 -0.15 24 -0.15 25 0.13 26 -0.15 27 -0.15 28 0.28 3 -0.57 38 0.37 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.55 9 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 4 10 11 12 13 hydrophobe 6 14 16 17 18 19 20 rings 6 22 23 24 25 26 27 rings 28 0 0 0 0 0 0 0 1 5