70150383 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 35 8 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 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 10 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 11 6 18 4 6 7 9 19 20 8 10 11 8 11 21 22 12 13 14 23 24 15 25 16 26 27 28 29 17 30 17 31 32 33 34 35 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 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 3.1183 0.0638 0.1784 -1.2204 2.7552 0.7502 0.8949 2.0385 -2.2943 4.1324 2.1833 -2.5383 -3.0545 4.1734 -3.5429 -4.0591 -4.3032 0.7241 -1.2824 -1.4008 0.4483 2.5287 4.835 4.5159 -1.9599 -2.8761 3.8495 5.1948 3.5302 -3.734 -4.6512 -5.0856 0.0337 1.621 0.9298 -2.7895 2.4251 0.1174 0.1685 -0.0098 1.2495 -1.0782 1.1859 -0.1703 -0.0303 -1.1419 -1.5022 0.8451 -0.7074 -1.8189 0.5286 -0.8035 3.532 -0.518 1.1553 -1.9583 2.034 -0.5151 0.9925 -2.3057 1.8873 -1.7502 -0.6862 -0.1796 -2.856 1.3191 -1.0499 4.3809 3.8253 3.3455 -0.5758 -0.3296 -0.9668 -1.5475 0.095 -0.3861 -1.0165 0.1448 -0.5696 0.6753 -0.4856 -0.2349 0.0104 2.0415 0.6796 0.925 1.2595 0.2813 -2.4038 -1.9948 -1.4735 0.6106 -0.0126 0.7846 -0.6825 -0.2403 2.0193 2.4358 2.7547 0.9391 1.3767 1.9714 0.2382 -0.2749 1.3409 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E68EF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.7425 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18190472738608254895 11471102 22 18413110584278351718 11796584 16 16878209875443658706 12251169 10 18342182210626432719 12382932 28 18411979139595032263 12553582 1 18411417315155092854 12633257 1 18337962276430173555 12670546 177 11602835574637519442 12714826 92 17676769764839294991 12824470 246 17168411659011835032 12892183 10 17989489602020592083 13140716 1 17982449596429053436 13675066 3 18131632266119991102 14178342 30 18059000817386649382 14252887 29 18411702067329285938 14787075 74 17968377961329223658 14790565 3 18196940083499811268 14866123 147 17113546913507364467 14955137 171 18341340006389850836 15163728 17 13829013615090175128 15209294 21 17060041671412055042 15375462 189 17968090928195496178 15422964 175 18410010992549199838 16945 1 18270395113196173572 17041 49 18411426132786514601 17804303 29 18262536813983954351 1813 80 17458636587647281126 19784866 135 18049728408306954778 19784866 170 18343578534680316044 19862831 5 12324237274113975111 20361792 2 16081371912157911815 20559304 39 18269007525469857629 21033648 29 17346595240490997587 21065199 12 18341900683978395091 21713013 43 12035738647511461419 22182313 1 17914041011739376038 2255824 54 18047482397776816997 23503958 8 16877950455609095329 23559900 14 18191872228095474470 2748010 2 17912909596978591276 2838139 119 13398339222927683802 3286 77 18187928455811144771 3472631 163 14405191642897506787 4028521 119 11383837035040461219 5104073 3 18193573366310548059 5262128 65 12973884758577879022 5902787 121 18187362146976994130 7097593 13 18341619256272646495 81228 2 18051133588272276956 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 370.5 8.15 2.83 1.36 2.24 1.52 -0.34 -3.75 -4.44 -1.18 0.13 -0.38 -0.29 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 770.145 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 27 26 12 22 16 13 9 4 25 18 19 17 11 8 23 3 24 15 6 21 2 14 20 5 10 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.11 10 0.14 11 0.11 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.28 2 -0.36 21 0.15 22 0.15 25 0.15 26 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 4 0.29 5 -0.14 6 0.08 7 -0.15 8 -0.15 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 14 hydrophobe 1 2 acceptor 6 3 5 6 7 8 11 rings 6 9 12 13 15 16 17 rings 18 0 0 0 0 0 0 0 1 1