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Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 67.1891 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18343586253142969373 10032420 55 17677332693249814270 1100329 8 18266179426828038637 11513181 2 18272644701107665094 11578080 2 18342458149559539497 12788726 201 17904205080574666333 13140716 1 18337666425707331917 13583140 156 17824838754274741689 14955137 171 18123486989555670390 15775530 1 18044681886601945274 17349148 13 17096641196438851293 17980427 23 18125410078590120047 20600515 1 17841998784466815288 20642791 35 18119247268476863368 21033648 29 17267759007276628961 23559900 14 18199178508146279715 283562 15 18121209051072162125 3027735 51 18264767843156422073 460360 51 18408046208077443558 469060 322 18046356494387247385 508706 21 18115036302520107552 5171179 24 18410581681902150954 6287921 2 18271796969574772018 7226269 152 17832134296675977805 9981440 41 17981040040245355218 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 672.13 10.19 6.07 1.98 0.46 1.88 0.82 1.28 -1.85 6.12 0.67 0.82 -1.07 2.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1393.226 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 381.8 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 2 4 19 29 15 30 18 27 34 11 13 33 8 28 26 31 7 17 9 1 20 21 16 10 32 24 25 14 22 23 12 5 3 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 12 0.5 13 0.57 14 0.06 15 0.57 17 -0.14 19 0.48 2 -0.57 21 -0.14 22 -0.15 25 -0.04 26 -0.15 27 -0.15 28 -0.14 29 0.14 3 -0.28 31 -0.15 32 0.14 33 -0.15 34 -0.01 4 -0.73 46 0.37 5 -0.66 57 0.15 6 0.3 63 0.15 64 0.15 71 0.15 75 0.15 76 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 donor 5 14 16 18 20 23 hydrophobe 5 3 25 31 33 34 rings 6 17 21 22 26 27 28 rings 6 6 7 8 9 10 11 rings 34 2 2 0 0 0 0 0 1 2