70685922 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 8 8 7 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 2 3 3 3 4 4 5 5 6 6 6 7 7 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 8 9 4 10 23 5 8 9 11 7 8 13 9 14 12 24 25 15 16 19 26 27 17 28 18 29 20 30 21 31 18 32 33 34 35 36 22 37 22 38 39 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 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 36 37 38 39 -1.5027 -0.6755 1.0661 0.0818 0.2737 -2.4417 -2.2301 -1.3048 -0.8654 0.9534 1.6312 2.3234 -3.7467 -3.3208 2.217 2.3414 -4.8317 -4.6189 3.2764 3.5131 3.6374 4.2233 1.9956 0.4949 0.3699 2.1981 2.7778 -3.9396 -3.1804 1.6763 1.8989 -5.8426 -5.4638 2.8397 4.2081 3.5364 3.9693 4.1907 5.2324 2.5647 -2.6576 1.7409 0.8069 -0.5143 0.4531 -0.9085 1.3665 -1.4569 3.1033 -1.0543 3.7717 0.9626 -1.7655 -1.4904 -1.1339 0.1075 -1.2551 3.1004 -2.006 -1.6494 -2.0856 1.3836 3.1694 3.6964 4.8216 3.7662 2.0216 -2.832 -1.4353 -0.7978 0.5047 -1.9205 3.0542 3.6719 2.0842 -2.3456 -1.711 -2.4869 -0.4703 0.2722 -0.4667 -0.2778 -0.0907 -0.0864 0.1084 -0.2922 0.1095 -0.0246 -0.0808 0.0198 -0.0868 0.304 -1.2693 1.1169 0.1081 0.3033 0.9991 -1.2599 1.1263 -0.062 -0.6607 0.9698 -0.7367 0.3096 -0.9785 -0.2365 0.4582 -2.2111 2.0516 0.1076 0.455 2.0019 1.0636 0.6892 -2.1852 2.0589 -0.0546 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043694E200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.2586 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18265335195224396773 1100329 8 18124602981205654641 11680986 33 18262525921635349907 12236239 1 17386295264228985926 12422481 6 18194653039173569760 12553582 1 18263929843518366219 12592029 89 18120937462614451056 12741549 16 17344894236226915698 12788726 201 18046074752879971162 12839892 36 17834945743649800136 13140716 1 18408891741662993321 138480 1 18410576184359725788 14787075 74 18113340804219345874 14790565 3 17330563042267082220 14955137 171 17978261307899900161 15006816 218 18266740383959326144 15042514 8 17976255734124278890 15420108 30 17985539207250282582 15475509 35 17167861972128395163 15475509 8 17698189277914295701 15536298 74 18411420652381624217 16945 1 18264488386940752479 17492 89 18267867362251652487 17804303 29 18335424530573592871 1813 80 18271532983330006542 20028762 73 16828980689740918711 20510252 161 18051130289979538322 20600515 1 18124021335470207096 20691752 17 17458058300629291961 20739085 24 18190486959624884241 20905425 154 18410863170212130788 21029758 11 18339079276832501717 21033648 29 17416667069269113283 21267235 1 18335994086508897595 22182313 1 18041263453221320829 2297311 6 18196098746687776862 2334 1 18264211477551077311 23352939 185 18200888305189716048 23366157 5 18114464577521485892 23402539 116 18268421352412300911 23419403 2 18042380535164386748 23557571 272 18126287437577514726 23559900 14 18413669106130884306 2748010 2 18334296517658735901 335352 9 18336829676706600125 3411729 13 18337105795390081312 350125 39 18408890611902601485 352729 6 16965751651459791693 3886686 26 16460489744855104138 43471831 8 17904761429262976304 5104073 3 18337403733672452131 58807428 26 17906442578500404864 59755656 215 18264771132922250148 6138700 20 18338525252755246516 621550 5 17415569718642746302 7364860 26 18341054124322883860 77492 1 17241901882446914110 81228 2 17911251520063163152 8863177 126 17751102382307604579 9709674 26 18264210377897434067 9841814 1 18334294262394866778 9981440 41 17762334017157894049 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.03 8.13 4.04 0.96 4.51 3.98 0.01 -3.13 -0.85 -4.24 -0.15 -0.87 -0.27 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 956.043 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 3 9 13 14 7 6 4 11 12 8 5 15 16 10 17 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.37 11 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.4 28 0.15 29 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 0.11 5 -0.01 6 0.09 7 0.09 8 0.47 9 0.47 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 8 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 6 11 15 16 20 21 22 rings 6 4 5 6 7 8 9 rings 6 6 7 13 14 17 18 rings 22 0 0 0 0 0 0 0 1 3