53377396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 19 20 20 21 21 21 22 22 22 23 23 19 24 25 15 20 18 26 50 26 18 25 48 24 25 49 10 11 18 27 12 28 29 13 30 31 14 32 33 14 34 35 36 37 16 21 22 17 38 39 19 23 20 40 41 42 43 44 45 46 47 24 26 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.6806 -0.8522 5.4344 -2.9567 1.9053 0.2054 -2.723 -0.5196 -4.9096 -5.5419 -5.5705 -5.7037 -5.7508 -6.441 5.5178 4.1911 3.0117 -3.4327 3.1517 4.4461 5.883 6.6535 1.6588 0.8279 -1.3417 1.1761 -5.0525 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NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 74.0593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.048 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 18186513298589900278 10835480 77 18338517555778115400 10906281 52 18270702916586158962 11089746 13 18334007315550738247 11545043 162 17822300132118303891 11646440 116 18201450193769179747 11796584 16 17458347459756657282 12166972 35 14261630650993776762 12236239 1 16702304542001855414 12516196 113 17775566442277537032 12596602 18 15339117948547923438 12788726 201 18270965643983416864 12838862 33 18271796965854681120 13402501 40 18408605851017017925 13533116 47 18200596896054467490 14681490 219 18271805671115106185 14931854 50 18341326687780727141 15142383 8 16950555572104212790 15183329 4 18410573976783257625 15238133 3 18260553346583918582 17780758 139 7925914794898717503 18608769 82 18261118526010774675 20281389 69 17676488358492331405 20715895 44 18333171669934510780 21033648 29 18187077395367790465 21279426 13 18337117782327397022 21709351 56 18342453777255854045 221357 26 18342172250671353645 22289505 5 18413107238514528996 22393880 68 18338504310341385863 23402539 116 18202847639004867883 23559900 14 18342455988620803065 24771293 8 17989199383055242456 2838139 119 18410852179158341109 3004659 81 18334019380751961860 3009799 131 18341893000244855856 335352 9 18412548739070262700 34797466 226 14836123295180002826 34934 24 18412829109987858914 4072396 5 18411411800944930194 4073 2 18187935013836530562 4169191 19 18270124633716276216 4340502 62 16732985319333356162 5385378 56 18115028481327139819 59755656 215 18409446959968490844 6009941 240 17603871126321863410 6328613 192 18187932836683587924 7226269 152 18410015437571352105 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 509.33 17.45 2.62 1.23 5.98 0.59 -0.13 -5.74 -4.7 0.01 0.61 0.75 0.1 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1049.754 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 293.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 74 5 58 15 86 87 63 84 45 56 3 46 20 44 57 72 42 25 16 14 59 34 37 8 33 80 61 13 83 7 32 31 70 2 62 23 28 29 36 35 85 73 89 39 79 6 10 22 55 24 78 77 19 17 53 54 11 43 30 51 90 66 26 88 12 52 64 68 18 69 9 49 48 27 82 81 67 50 21 47 75 4 41 40 65 38 60 76 71 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.08 15 0.28 16 0.18 17 -0.18 18 0.57 19 -0.14 2 -0.38 20 0.46 23 -0.09 24 0.1 25 0.5 26 0.81 3 -0.56 4 -0.57 48 0.37 49 0.37 5 -0.65 50 0.5 6 -0.57 7 -0.49 8 -0.49 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 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 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 15 21 22 hydrophobe 3 5 6 26 anion 5 1 17 19 23 24 rings 6 3 15 16 17 19 20 rings 6 9 10 11 12 13 14 rings 26 0 0 0 0 0 0 0 1 11