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1.4118 -2.308 -1.6965 0.644 1.7166 -1.88 -0.8927 1.7174 2.1542 2.3528 -0.2363 0.1436 -0.6486 2.8868 0.7616 0.2417 1.3718 -1.637 -1.3007 -2.1637 -3.1639 -1.7755 -2.6912 -0.2121 0.6628 -1.1531 1.3053 2.0077 1.9185 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 035F8B8D00000006 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 145.8228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.003 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113617923904195496 10090160 65 18272092694688065672 10411042 1 17906736900215362606 10835480 77 18334853867191587733 11135926 11 18343301453323553295 11421498 54 17632024035319503818 11719270 70 18411416198622254178 12107183 9 17335636215282374907 12236239 1 17632859711190054969 12730499 353 18335988601371222518 12788726 201 16988291863531347539 13540713 5 17901659703742245372 13583140 156 18409446969249580661 13631057 29 17986662874328753799 14790565 3 18268431415462152838 14840074 17 17775284946195248413 15419008 42 17897993647831990711 16728300 4 17534313701967463730 17349148 13 12973885896933655265 17844677 252 18338805524660981589 17913733 40 18412547625824790179 19304671 126 17320663139240462365 19319366 153 18130785663895004974 19427546 62 18338521936069685970 1979834 28 18261403251227422461 21033650 10 15865773989836190687 21197605 99 18264502852338819827 21623969 137 18407764728869309275 21781051 124 18114761394986755450 22122407 14 18130238099021198249 22224240 67 18412825819451780930 23557571 272 17385731270698180005 23559900 14 18335984151658308651 239999 70 18200605704425717486 3178227 256 18408044018256136744 32027 91 17754733832548173107 335352 9 18412267255778144908 4340502 62 18411143549439183746 4403749 210 18267016348571981314 474 4 18413390955986459464 5104073 3 18114747015056187441 5283173 99 17677049045483843221 5758199 1 18201722872842823730 6697151 62 17902205846523611287 9995097 60 18259704493410648725 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 579.85 16.69 3.88 1.48 11.6 4.16 -0.11 -8.79 3.58 -6.13 -1.48 2.65 -0.18 2.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1251.228 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 317.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 6 44 52 41 16 19 32 4 21 34 51 50 15 47 10 37 36 42 56 57 26 48 7 22 55 23 53 54 31 43 8 24 9 20 49 3 13 38 40 28 29 33 27 45 18 14 25 46 30 35 17 11 5 39 2 12 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.36 10 0.37 11 0.37 12 0.41 13 0.1 15 0.08 16 0.31 17 -0.15 18 -0.15 19 0.48 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.14 25 0.08 26 -0.15 28 0.28 29 0.28 3 -0.36 30 0.28 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 19 cation 6 13 15 17 21 23 26 rings 6 14 16 18 20 22 25 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 16 19 rings 30 0 0 0 0 0 0 0 1 4