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2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 83.2884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.806 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17749392602591339948 10006869 2 18342451522830559552 10369192 42 18410291423811882805 10835480 77 18343021103527962928 11135609 201 18335696148505361803 12035758 1 18040435520706979924 12788726 201 17628915630570557329 12838862 33 17822001009527266341 13540713 4 18339098068059090646 13782708 43 8142085355733563768 14556957 393 15769509706588589824 15183329 4 16988561265175809101 15510800 12 8790886302096213233 18608769 82 18334585672385586427 20554085 129 18272359898269472946 21033648 144 18272936045966180703 21033648 29 18260553333387767306 21315759 40 14345799365685314929 21424621 283 18408321081826641610 21521721 280 18343588425468103850 21585481 104 15912788093306700496 24771293 8 18337388344261538468 2838139 119 18411694422181854828 2916195 48 18407761417491605087 34797466 226 17561091280394546158 4093350 32 17632866313135135668 4169191 19 18273216408493965328 4340502 62 18260547818977027846 504579 68 14548743919595882360 5104073 3 17532658932398250099 5758199 1 18411703200809982737 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 585.07 21.44 3.47 1.43 8.15 0.28 -0.03 -22.31 -4.14 2.54 -0.5 0.14 -0.17 3.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1199.103 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.5 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 4 79 11 44 76 60 25 48 69 81 73 14 83 56 59 38 8 12 42 26 70 78 66 34 51 86 29 85 21 84 77 31 80 22 45 37 55 43 13 39 1 33 40 62 65 16 24 53 23 52 68 36 6 10 82 47 27 9 35 67 30 71 46 3 19 18 74 61 5 28 63 41 57 50 58 20 7 54 32 72 49 15 64 75 2 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings 29 6 4 2 2 2 0 0 1 1