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Software 2019.06.18 71.4955 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11061554 47 18334011662290134260 11315181 36 18409729544623992699 12013929 2 18272092704586372626 12522641 33 18131353003964886582 12559415 90 18410571756158597484 12664476 115 18408881837521708212 13165054 146 18335690639223072871 13553643 46 17675924287674545669 14202775 3 9007067872768379448 14251764 46 18201721769579690082 14344974 52 17132109178524607154 15061470 23 18410574012261373328 15247644 1 12031789171464272964 15461852 350 17704068517660890623 155225 1 18335138691804471472 15890870 6 18412826898216676162 16087824 20 18407760335993445692 16728433 110 9151170944846884190 1754911 235 18202280299637042287 1818759 1 9439403536462690361 20609170 92 17203615865861358679 21026386 10 14331687191477026333 21026386 80 17846218804536002271 21102433 48 10879996844504686764 21136928 129 14333142841708096235 21362267 2 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8 56 27 34 19 77 5 75 30 79 41 52 16 29 47 25 51 76 21 36 17 59 26 42 12 18 3 50 28 13 44 10 53 33 20 49 39 61 62 24 65 74 40 37 54 43 15 63 71 31 48 6 46 22 57 55 32 14 35 67 70 11 38 69 68 58 45 72 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 -0.12 30 0.14 31 0.5 44 0.15 48 0.15 5 -0.14 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 0.14 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.28 71 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 14 hydrophobe 1 19 hydrophobe 1 26 hydrophobe 1 30 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings 31 0 0 0 8 8 0 0 1 1