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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.834 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18195526995966538278 10483366 6 18339380642763057884 10675989 125 18200034078760048089 10816530 23 17691123064338203593 12128747 34 18260824848852680133 12166972 35 18202002106294979321 12522641 24 18270693073227868905 12553582 1 18411971460763310292 12717326 120 16011018634743199947 12717326 135 15938068043942055533 12788726 201 17398938389601522421 13140716 1 18121774191490520480 13402501 40 18114184150405850251 13512321 179 17628934335306859993 13533116 47 18411985797496253369 1361 2 18411136956880902667 13785724 45 18127988407534625815 14178342 30 17401478742087234468 14363568 33 18410855460745574128 14725015 67 18187915132917532162 14955137 171 18411989031210962495 15081414 286 18413671301260255196 15328829 1 17703496792941428719 15420108 30 17908687777186668024 15927050 60 18052544553753621750 1813 80 18129671772611194935 1979834 28 18335983189670511169 20739085 24 18261673799823909893 2132832 1 18130514020704979977 23558518 356 17762055844974214358 23559900 14 18040443213647346285 244849 19 18041824157238935213 3178227 256 18336271231725700216 345986 75 18059574637875592129 394071 54 18341621421089085979 4144715 1 18260839207233980753 469060 322 18049457945916015778 474 4 18342176725794888027 513532 50 17846512447387326588 5265222 85 17540557024573365316 5309563 4 18267303136111968030 70251023 43 18055367850864785158 77296 10 18267585892017633023 86090 222 17822023029328968019 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 648.65 13.17 5.6 1.59 31.62 2.88 0.01 -4.44 -1.66 -9.53 -0.59 0.7 -0.02 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1346.739 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 9 28 18 24 17 13 32 23 20 6 27 14 15 7 30 16 22 12 25 8 33 29 19 11 31 5 10 21 26 2 4 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.08 10 -0.2 11 0.09 12 0.09 15 0.09 16 0.28 17 0.42 18 0.06 19 0.45 2 -0.68 21 -0.28 22 0.06 23 0.28 24 0.14 25 0.66 26 -0.1 27 0.06 3 -0.43 30 0.18 31 -0.11 32 0.2 33 0.18 34 0.1 35 0.1 36 0.1 4 -0.57 49 0.4 5 -0.68 57 0.15 6 -0.57 66 0.4 67 0.15 7 -0.57 8 -0.19 9 -0.19 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 22 28 29 hydrophobe 5 1 7 30 31 32 rings 5 8 11 12 13 14 rings 33 7 6 1 1 1 0 0 1 4