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16533126321405084643 15001296 14 17826813446381975120 15297060 5 17480016389470260536 15484559 13 16898465409684782963 17138139 8 18409455808097155412 20737093 15 16819626625592729789 20764821 26 18337099064812058857 20775530 9 18270972348691349621 21315764 21 17022892445889728191 35225 105 17618760485046242890 354706 35 17398956466597048052 4066623 53 18048277225310552877 44344687 77 17980206606670309751 463206 1 18196107744147934801 46939830 39 15971796846201246014 474144 1 17897167909740151896 5895379 119 18267305318388137482 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 802.44 10.89 6.34 3.9 5.86 6.63 0.51 -5.23 11.09 2.04 -2.56 -2.68 -1.98 -5.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1646.579 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 456.5 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.56 10 -0.54 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 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 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 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings 42 6 6 0 3 1 2 0 1 824