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-0.5849 -1.5921 0.0519 -2.8001 -0.9385 -2.4613 -2.5775 -1.4411 -2.3205 0.9913 1.0372 2.0611 -1.4478 -2.3324 -1.3867 2.0633 -1.9416 2.0656 3.135 2.1665 2.4764 -2.1439 0.4052 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03878FF100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 166.736 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462385 53 18060698386510247830 11007060 377 18343300349305909630 11135926 11 17968095288125410713 11136131 41 17970337136258077506 11146851 88 18187359948191563853 11578080 2 17559104604764924952 12082328 90 15267346215033463252 12106331 60 18334297539502587665 12156800 1 17546123818254222587 12539745 222 16370727071551538059 13383668 90 15357693102688682043 13782708 43 18130232537037711572 13811026 1 18261110798287903089 14340393 34 17704073962683066382 15328829 1 17603298255167847066 15361156 5 18263375840530546406 19301679 30 18193844966931266466 19958102 18 18342182141859905686 23569943 247 17771912623848408390 3383291 50 18335424577776392842 3504750 166 18197216056423124542 4403749 210 18335415738644234316 57527452 28 18131345341895425415 6009941 240 16950277416641434443 6376802 137 17561083626657849617 6691757 9 18130789001253444530 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 864.08 22.3 3.84 2.5 43.77 0.31 -0.97 0.38 0.44 -2.75 0.32 -4.31 0.93 3.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1879.663 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 474.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 18 29 6 31 36 24 15 8 35 34 39 3 4 26 11 33 17 13 16 32 12 27 22 28 5 14 37 38 25 7 2 30 9 23 21 10 20 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 15 0.27 17 0.27 18 0.37 2 -0.34 20 0.37 21 0.28 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.14 33 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.15 62 0.4 63 0.15 67 0.15 7 -0.34 74 0.15 75 0.15 76 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 16 17 19 rings 6 10 11 14 15 18 20 rings 6 12 22 23 24 25 26 rings 6 27 30 33 36 40 41 rings 6 32 37 38 42 43 44 rings 46 2 1 1 0 0 0 0 1 1