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18263070034205447398 14117953 113 18125146153076433239 14394314 77 18408604747079145049 14840074 17 18409729543658732603 15001296 14 18264197170445321834 15274700 259 17606378992840539701 15297060 5 17703797994102056187 15320467 1 18336818792832197196 15776043 110 18339377292156025345 16112460 7 18269000941253662777 19319366 153 17967248711364318954 20764821 26 18192121928402923860 3680242 22 18410858737462684459 4173938 77 18042972158557430997 437795 70 18341058497243143774 44880168 125 17631726076622567926 463206 1 18264767842813738448 6608658 132 18337096934867385542 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 823.02 15.51 6.77 2.24 3.05 2.48 0.68 -0.27 7.44 0.96 -2.84 -2.77 -0.34 -3.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1684.57 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 470.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 10 8 9 3 2 4 7 5 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.56 10 -0.47 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.12 29 0.14 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 0.62 35 0.3 36 -0.15 37 -0.12 38 0.78 39 -0.15 4 -0.56 40 0.28 41 -0.29 42 0.14 43 -0.3 5 -0.57 55 0.15 59 0.4 6 -0.57 68 0.15 69 0.4 7 -0.57 70 0.15 76 0.15 77 0.15 8 -0.57 81 0.15 85 0.37 86 0.37 87 0.15 88 0.15 9 -0.87 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 43 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 28 30 31 rings 43 6 6 0 3 3 0 0 1 78