3931641 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 16 8 8 7 6 6 6 6 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 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 17 17 17 19 19 19 20 20 21 22 22 23 23 25 25 26 18 20 24 49 24 18 21 6 7 8 9 10 11 27 28 29 30 31 32 33 34 35 13 36 14 37 13 14 16 38 39 16 17 18 40 19 41 42 24 43 44 21 22 23 25 45 26 46 26 47 48 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 15 17 18 16 12 40 3 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 3.2092 0.3228 -0.7047 2.7769 -5.7974 -4.3077 -6.3092 -6.4257 -6.4588 -3.6192 -3.6027 -1.5365 -2.2258 -2.2093 0.7996 -0.0679 0.234 2.2179 0.6033 4.5777 4.1471 5.9348 5.1107 -0.0007 6.8679 6.4634 -7.4029 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Szybki openeye.com 2012.11.26 75.9281 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.728 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17689715264210474822 10688039 33 18410011018598714724 10815517 723 18268721519625033505 10940486 97 17987512791651301143 11524674 6 9007052478840231829 11646440 116 18335708242758870643 12166972 35 18202002183414467265 12236239 1 17131832071050107983 12516196 113 18409448102551442042 12788726 201 18114737123398078792 13383665 225 18266764432346451908 13533116 47 16630529510137693486 13590594 115 18408890629225136057 13673619 4 17822294621796608007 13685833 64 18343585152745540426 14028597 1 17677328299355482912 14251764 18 17060337439866178062 14840074 17 17988924479103915214 14955137 171 18338801216402328971 15021287 119 18342736369146010583 15081414 286 18338791342193985288 15131766 46 15911047713061601928 15183329 4 16660361480690919347 15198563 99 18263925449630374940 15276724 80 18411985750056713732 15419008 47 18113891668024364829 15849732 13 18060418027998128319 16087824 20 18193840341557827057 17492 89 18051412074548199047 17980427 23 17632028493827957113 18006028 8 18409448089771820886 1813 80 18200610149726859724 18365409 1 18047751499512645269 19141452 34 17917706937519230942 20238998 120 18413387635729644984 21033648 29 17846201259979726219 21049683 118 8645916673716836140 21054139 6 8718538390471652929 21236236 1 18271808956284935977 21267235 1 18413394236893372946 21285901 2 18201163161447906454 21304303 172 18271531901167598849 21365058 113 18260271884212795397 21641784 216 18263380139587374204 21792961 116 17968649424394769686 23175994 123 18335140916518370549 23559900 14 18339357599857274259 23569943 247 18196653999585836243 23845131 108 17405998353184282785 24771750 20 17539140849380872356 249057 3 18341045299030455567 283562 15 18336547093211680058 3004659 81 17967254208895758926 3103668 31 18116429250715002989 314173 85 18410579478789240786 340366 18 18270960271032232663 34797466 226 17603595127729564214 4144715 1 18190465046622365835 437815 12 18335138709084541613 469060 322 18263093131927830040 513202 73 18197223550913676766 5969126 39 18341327799834125028 59755656 215 18334293137093024450 9971528 1 18342734165157686137 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.2 17.41 3.41 1.21 0.61 6.72 0.05 -12.68 0 -0.44 0.75 0.55 -0.01 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1109.861 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 42 37 34 38 11 4 41 31 35 30 12 13 10 39 24 36 2 14 18 23 32 33 19 40 7 27 22 26 6 15 8 20 25 17 28 29 9 5 21 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 -0.15 14 -0.15 15 -0.09 16 -0.18 17 0.14 18 0.33 19 0.06 2 -0.65 20 0.04 21 0.23 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 0.14 6 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 24 anion 4 5 7 8 9 hydrophobe 5 1 4 18 20 21 rings 6 20 21 22 23 25 26 rings 6 6 10 11 12 13 14 rings 26 0 0 0 1 0 1 0 1 1