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NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.426 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.875 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14189563136599934638 10050765 1 18053380182954916367 102385 1 17764304337890194502 10299344 5 17603305946785003895 10673678 19 16589738840201515870 10674148 151 15719109158649210860 11297750 10 18411127027107158944 11331351 85 17775287144744010020 11456790 92 18336278877374188081 11720765 8 18335985375651180772 12107698 1 18342458149633164713 12166972 35 18113623403807776701 12516196 113 18411136939938130954 12741549 16 17894344471502515540 12788726 201 18263357006829746450 13540713 5 17629191895477585991 13590594 115 18412544301847650769 13617811 41 18341346517934656470 13673619 4 18040154024313240877 13685833 64 18186240623874473978 13782708 43 17822300144835005003 13885169 127 17530963558166554871 13899415 154 18410015442277658674 14068700 675 17989205945337976737 14251764 18 18408608045476378134 14849402 71 18337679740528520761 14933364 13 17457782288830266319 15021287 119 18201997759777532831 15183329 4 17530682082883616171 15419008 47 18113893858368177317 15439362 3 18122905601624788784 15849732 13 18059856172870957903 18006028 8 18411135818851270942 18335252 114 18411971465385331981 19301679 30 18268431227101484618 19841028 212 17749383703783782754 20238998 120 18343863303660449800 20832881 197 18335417980342167833 21267235 1 18334016065159028990 21304303 172 18130796607287325688 2132832 1 17917722309391910609 21344244 181 11819268911470329920 21641784 216 18115605759718683420 21792934 111 18337942433939878200 21792961 116 18188482476533229070 22224240 67 8502651497859034431 23559900 14 18338794641150219211 23622692 88 17989205958132934767 244849 19 17825397529024404385 249057 3 18342173397601857559 283562 15 18263364686183772786 3004659 81 17749107786235451178 3178227 256 18337682983439676819 340366 18 18130786827920456247 3411729 13 17488170695000661080 345986 75 18189037725879028498 4073 2 16371018454743565474 4098825 35 17458061547276408614 4325135 7 12175618477900000303 437815 12 18334858311944181621 4408954 87 16981275738043807241 5171179 24 18200295706745650608 5219985 9 18413387627297290136 5758199 1 10881400928530050919 6086070 43 18337388344351261275 9663363 56 18411412904746120298 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 552.51 20.96 3.25 1.22 11.14 6.61 0.02 -13.6 0.64 -2.7 -1.2 0.6 0.04 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1181.696 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 62 71 60 39 59 69 61 65 67 28 43 27 37 42 70 17 21 57 40 2 58 63 10 11 47 44 14 55 23 30 64 41 53 45 51 36 20 52 26 15 49 18 32 33 68 13 66 46 72 3 48 31 25 12 7 54 19 6 29 22 56 8 50 35 24 38 5 9 34 16 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 0.28 11 0.1 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.09 18 -0.18 19 0.14 2 -0.56 20 0.33 21 -0.11 22 0.04 23 0.23 24 -0.15 25 -0.15 26 0.91 27 -0.15 28 -0.15 3 -0.9 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 6 -0.57 7 0.37 8 0.37 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 3 3 4 26 anion 5 1 6 20 22 23 rings 6 11 12 13 14 15 16 rings 6 2 5 7 8 9 10 rings 6 22 23 24 25 27 28 rings 28 0 0 0 1 1 0 0 1 1