439456 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 2 2 2 2 3 3 3 3 4 5 6 7 7 8 8 9 9 10 11 12 13 14 15 19 19 19 20 20 21 21 21 22 23 23 24 4 10 11 16 5 12 13 17 6 14 15 18 19 20 21 22 31 23 32 24 33 34 35 36 37 38 39 20 22 25 23 26 22 24 27 28 24 29 30 1 1 1 2 1 1 1 2 1 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 19 4 20 22 25 1 1 20 5 19 23 26 1 1 21 6 22 24 27 1 1 22 7 21 19 28 2 1 23 8 24 20 29 2 1 24 9 21 23 30 1 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 0.6358 3.5666 -3.6178 -0.2188 2.2064 -2.3777 0.2277 -0.4918 -1.5801 1.0986 -0.51 3.2203 4.5508 -3.0227 -4.6009 1.7418 4.1063 -4.2519 0.4816 1.2065 -1.4526 -0.4996 0.2587 -0.6772 1.2022 1.7234 -2.0229 -1.067 0.8402 -0.0783 -0.4169 0.1406 -1.0492 1.6906 -0.2407 3.8886 5.491 -3.5845 -5.4874 -2.7379 0.6905 0.0293 -1.3974 1.2907 0.4638 1.7708 0.101 2.6238 -2.5972 -3.8773 0.4962 1.9736 -1.1821 -0.7226 -3 -0.5261 1.1458 -0.2288 0.373 1.4219 0.7512 1.0763 2.0616 -0.533 -0.409 2.2204 0.2062 1.6348 2.8897 2.3375 -0.474 3.0417 -3.2795 -4.8183 0.081 1.8518 -1.5763 -1.0091 -0.1607 0.3727 0.6321 0.1102 -0.252 -0.3057 1.8833 -2.3945 -1.9068 -1.7039 -0.2183 1.9404 0.3656 1.5229 -0.4088 0.8194 -0.3208 1.4091 0.5299 -0.6885 0.2025 1.2023 -1.6723 -0.9579 1.2912 -1.246 0.6923 1.9615 -2.4163 -0.5586 2.3404 -2.858 -2.6061 -2.086 -0.2831 2.5261 0.6173 2.2238 -0.1017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B4A000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -39.6548 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.556 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18119522146357440237 11578080 2 17830191107505839308 12403814 3 18115009922541169392 13083527 12 18190162508535613923 14178342 30 18265357108685364763 14223421 5 18267869371736177423 14787075 74 17988641964328360993 14863182 85 18263102001467799575 15209289 33 18130220583579405803 15309172 13 18408599258458554684 16945 1 17676490540235874208 17980427 23 17167868555791539932 19010151 120 15864068771428774293 20600515 1 18125461914271282348 20691752 17 17895487916609023195 21330990 113 18335141998586450016 21421861 104 17983878686962596713 22182313 1 17751366067223624533 23402539 116 17749103405126359121 23419403 2 17972593277913667071 23557571 272 17241334555810652197 23559900 14 18048025273094820232 2748010 2 17826514366565965533 3250762 1 17829041018242555789 4340502 62 18201447965034619355 568465 68 18269572683131116129 5845 1 12341903857397568789 633830 44 17988928846864270892 6992083 37 18044938127970032031 81228 2 17835778057088759178 9925002 15 17828488298901162404 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.42 6.35 3.28 1.78 0.55 3.25 -0.33 -1.67 2.34 -0.69 -0.69 0.23 -0.56 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 805.005 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 38 21 45 19 34 48 50 17 4 33 3 23 32 37 26 44 39 29 40 2 35 43 56 36 10 28 16 20 12 18 57 5 30 11 42 27 15 13 55 14 47 54 7 31 25 24 51 53 41 49 9 8 6 22 52 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 1.51 10 -0.77 11 -0.77 12 -0.77 13 -0.77 14 -0.77 15 -0.77 16 -0.7 17 -0.7 18 -0.7 19 0.28 2 1.51 20 0.28 21 0.28 22 0.28 23 0.28 24 0.28 3 1.51 31 0.4 32 0.4 33 0.4 34 0.5 35 0.5 36 0.5 37 0.5 38 0.5 39 0.5 4 -0.55 5 -0.55 6 -0.55 7 -0.68 8 -0.68 9 -0.68 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 19 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 4 1 10 11 16 anion 4 2 12 13 17 anion 4 3 14 15 18 anion 6 19 20 21 22 23 24 rings 24 6 6 0 0 0 0 0 1 1