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Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15913049845603722633 10066227 49 18334294271201234755 10533779 1 8862360013523521350 10533779 47 18410301337345365083 10740516 88 18262809471119084458 11386260 185 15719400563896155750 11387372 6 18261110820639186567 11991303 11 14996291352736611185 125118 31 10087644805630956838 12539765 74 11025786579498221001 13533116 47 18412262844477973160 1361 4 18337672039282335406 13668630 136 18040431083673557401 13782708 43 18335136496849849949 13944108 23 9511167565967013970 14251757 52 9367347028935268492 14400156 162 18410301298753949611 14428016 204 10807928280196410618 14537116 161 13262395579399505814 14565420 104 12103846739964401804 14931854 50 13118006569899072166 15198563 99 16660630848872028085 15352257 5 18335139821354639467 15475509 35 18272363171060776400 15510800 12 18335709300027953874 15604295 49 11023562259824409547 16993089 31 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5104073 3 16701165547003718253 5718773 13 18410571781854463908 58260988 647 18334299743047754880 5937810 71 10665224831440350191 59682541 52 14201397150041803728 6898599 12 10954042376238798824 9831232 110 18262236617186538062 9937071 3 18333731351655288083 9962374 69 18335698373715230476 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 580.82 31.9 3.5 1.44 33.56 1.71 0.16 33.36 7.73 -5.05 0.06 0.39 0.24 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1245.518 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 322.7 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 48 36 65 49 35 64 75 18 44 33 93 34 46 66 26 79 6 63 16 85 47 52 42 60 78 95 72 83 43 71 39 23 82 31 62 25 27 69 73 70 81 38 45 51 86 90 61 40 84 37 20 87 41 54 30 59 68 88 5 3 7 92 22 94 21 67 89 9 56 32 57 77 76 15 4 29 28 17 55 50 19 14 13 2 8 74 11 91 24 12 80 58 53 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.18 10 -0.15 11 -0.15 12 0.12 13 0.04 14 0.23 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.08 20 0.34 21 -0.15 22 -0.15 23 0.08 24 -0.14 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.14 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.55 7 0.32 8 -0.14 9 0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 2 5 9 13 14 rings 6 13 14 17 18 21 22 rings 6 23 24 25 26 27 28 rings 6 8 10 11 12 15 16 rings 29 0 0 0 0 0 0 0 1 3