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0.3721 0.5332 0.3635 -0.8429 0.1595 -0.0939 -2.2649 -1.9619 -0.5692 0.0259 1.821 0.0559 -0.1771 -0.1982 -0.1681 -0.2918 -0.9141 0.923 -0.5511 1.2859 0.549 -0.6159 -1.6557 -0.8287 1.7912 1.761 1.2829 2.2944 -0.324 -0.2357 -2.7205 -2.5966 -2.0916 -2.2401 -1.6597 -0.1527 0.0901 2.6662 2.0881 0.1478 -0.2873 -0.2428 2.4273 -1.773 1.5074 2.1427 0.8314 -0.7792 0.3092 -1.4887 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C6F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 99.5939 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.08 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17612315152469519697 10290309 65 17764312738919825138 10411042 1 18409727382720931698 10940486 97 18201717371285330863 1100329 8 18409177605848354225 11488393 25 18049159174964085571 11621639 179 17897424131422596709 12788726 201 18117014195136898058 13009979 54 17988928924690627867 13540713 5 17985842643017393571 13782708 43 17561090155762961934 138480 1 14878062598289884384 14068700 675 18059563746308397679 14394314 77 18338250344303833956 14508225 48 18339347635206060719 14790565 3 17401213270306751688 15439362 3 18048872198228694581 15927050 60 17331689453749195926 16992727 255 17971737897144403941 17627616 140 17618783999744801206 17686467 74 18271235123850036866 17980427 23 18272377481375153807 2132832 1 18201719608836782475 21344244 246 17979909741880960607 21927370 108 18410300211357856755 23559900 14 18192986243427116075 23929065 36 18121192330795809610 255183 313 17983586204311903449 3380486 145 18266752298372360547 4015057 19 18261113031713647635 4280585 95 18339628001844078767 463206 1 18262815058849664186 469060 322 18272650147115769887 5171179 24 18337376245285918077 550186 72 18409730651929710764 57527293 21 18059019367471869302 6608658 132 18410583872889094102 6669772 16 17475518746888819052 6700243 42 17986979391700500718 9981440 41 17399514524582621872 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 639.3 12.2 7.29 1.42 13.24 15.26 -0.14 -14.83 -1.55 -1.66 -2.2 -1.4 -0.91 -2.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1405.803 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 349.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 47 8 35 34 18 36 63 55 58 48 38 62 22 56 59 52 44 67 15 61 54 30 3 29 51 68 24 41 20 12 4 60 49 21 64 53 66 14 25 23 37 27 42 16 39 9 2 28 33 65 40 10 13 32 11 31 17 5 57 19 50 43 46 26 45 6 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.19 10 0.21 11 0.3 12 -0.16 13 0.48 14 -0.33 15 -0.1 17 0.63 18 -0.2 19 -0.2 2 -0.57 20 0.41 21 -0.15 22 0.28 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.68 30 0.19 31 -0.15 32 -0.15 33 0.28 4 -0.36 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 48 0.27 5 -0.69 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.66 7 0.03 8 0.16 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 7 12 14 16 21 rings 6 16 21 23 25 26 27 rings 6 24 28 29 30 31 32 rings 6 6 8 11 12 13 14 rings 33 1 1 0 0 0 0 0 1 1