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-1.6548 -2.6171 -2.5653 -0.3013 -1.6574 -4.2103 -3.5422 -3.8842 3.1007 2.9764 4.1915 -0.5498 1.7428 0.595 -2.0508 1.291 -1.3616 1.1252 -1.423 -0.5943 -3.0134 1.9076 -0.3733 2.4178 0.1656 1.559 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A279F700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 165.2799 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10842051 180 18272928294515848889 11720765 8 9006471919816926115 12422481 6 18260835856822288787 12788726 201 18122331639190487374 13782708 43 13334735713360006457 14068700 675 17687171407173997950 14068700 686 18193844747830003269 14294032 229 18200876279319061355 14395042 70 17771923635996029995 15264996 19 18266745868547881589 15297060 5 18059564772330691754 15347590 135 18130239177321545313 15664458 162 18409726278909536298 15781502 461 17895746301984495837 16112460 7 18187631549164814662 1979834 28 18195525892333743539 21033648 29 16630228273762745940 21133410 38 18115572864216243346 27425 322 17345449588061527499 4756261 7 18113624516953204099 5109719 28 18270972254518645313 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 856.23 20.19 5.66 2.59 27.33 5.99 -0.16 -24.14 10.6 0.14 -1.31 -1.54 1.45 -3.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1849.057 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 465.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 22 29 10 7 93 58 71 54 42 9 94 74 88 28 47 27 63 48 87 55 34 62 86 43 53 78 81 60 90 26 17 13 69 64 92 23 72 70 91 89 96 84 50 25 67 57 21 24 82 44 85 65 4 6 45 12 20 68 83 95 80 75 79 41 59 38 76 36 77 11 40 61 46 18 5 66 32 15 49 30 37 16 2 33 35 14 73 31 56 52 19 51 8 39 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 3 0 0 0 0 0 1 2