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18196682729090668982 11578080 2 16629106887529064514 11828532 37 18114473335224021162 11991303 11 14996571745951216931 12156800 1 11825727193747892870 12608794 3 17970607783378582670 131258 38 16806152389365463314 13533116 47 17775574125952761588 1361 2 18342464733095655214 13811026 1 18413108351016878471 14725015 67 18187356628102579784 15183329 4 17894915135607278117 15274700 34 18049441736530690211 15849732 13 18041548235011599840 16728300 4 16663140977703597410 19315092 285 16844740716098971110 20028762 73 18334856147381124975 21781051 124 17168724015125352667 21814621 53 17774728563310106881 22149856 69 18129965454760777731 23559900 14 18338814402168309892 24771293 8 18409164424251409337 24893992 56 17676769860320586067 4093350 32 17846781771896417795 4340502 62 17561080345370925908 513532 50 18412264996013878410 57527293 21 18120628457952362560 57527358 35 17058946454667172800 57527452 28 17095511886897077944 59755656 215 18113336393435658493 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 775.31 16.4 3.83 2.39 25.2 0.14 0.14 0.78 -2.48 -1.67 0.52 -4.62 -0.78 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1675.256 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 431.1 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 30 37 18 49 31 54 21 46 47 36 15 41 13 24 56 48 25 45 59 38 19 7 52 43 40 53 50 20 23 35 39 12 26 14 28 34 51 6 22 10 33 57 44 32 58 16 11 42 55 5 29 2 27 9 8 3 4 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.18 10 -0.84 11 -0.62 12 -0.48 13 0.37 16 0.37 17 0.28 18 0.41 19 0.2 2 -0.34 20 -0.15 22 0.12 23 0.57 24 -0.14 25 0.16 29 -0.15 3 -0.34 30 -0.15 31 0.3 32 -0.14 33 -0.14 34 -0.15 35 0.18 36 -0.15 37 1.16 38 1.16 39 -0.15 4 -0.34 40 -0.15 41 -0.15 5 -0.34 51 0.15 52 0.4 53 0.15 6 -0.34 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.34 8 -0.68 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 8 acceptor 1 8 donor 1 9 acceptor 3 10 11 18 cation 3 19 26 27 hydrophobe 5 10 13 14 15 16 rings 6 11 18 20 21 22 25 rings 6 24 29 30 32 33 34 rings 6 28 35 36 39 40 41 rings 41 1 1 0 0 0 0 0 1 1