71477774 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 8 8 8 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 16 4 8 11 17 17 5 7 18 6 19 20 9 21 22 23 24 25 10 13 26 27 28 11 29 12 14 15 14 30 31 16 32 17 33 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 4 1 5 7 18 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 2.1292 -2.0814 -4.1024 2.789 4.0967 3.8659 3.0378 0.762 5.1769 0.026 -1.3644 -2.0351 0.1063 -1.2896 -3.487 -4.1587 -3.4713 2.1734 4.6018 4.7669 3.3612 3.2128 3.6201 2.0939 3.5764 5.6996 5.8383 4.9894 0.5169 0.679 -1.7804 -4.0128 -5.2425 0.8107 -1.3874 -2.4236 0.3873 -0.3305 -1.5335 1.6049 0.8661 -2.2088 -0.2857 -0.205 0.9944 2.0783 2.1443 1.0063 -0.1178 -1.4 -0.3194 -0.6536 0.3717 -1.2204 -2.2594 2.3623 2.079 1.3317 -2.5675 -1.517 -3.0677 -1.241 2.9779 3.0976 1.9385 -0.1168 -0.407 0.2175 0.5137 0.783 0.4338 -0.485 1.6629 -0.3648 -0.8562 -0.0952 -0.0577 -0.2818 -0.5921 -0.5512 -0.2277 0.0334 0.2744 1.3542 1.3519 -0.0788 -1.4059 0.0128 1.1266 1.9521 2.5756 0.0362 -1.3875 -1.5082 0.0658 -0.8018 -0.7309 -0.4019 0.0756 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0442AA0E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 50.808 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.399 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11128504 68 16950860136941391894 11132069 177 18334285487940340945 11458722 379 18187931629507575258 11543360 7 13118283706647564113 11552529 35 17273129326645640351 12032990 46 18408887347278543957 12507560 40 18272645766501731176 12596602 18 14691987160464833078 12892183 10 17988643063913816193 13296908 3 18408599288169800448 13675066 3 18341043098972926041 13911882 115 18339083804287233610 14252887 29 18337953510222463920 14289901 80 17560507516781870257 14866123 147 16905820584276542586 15342816 4 17531516685376523064 16945 1 18334860515589932917 17804303 29 18340488863756048708 17834074 16 18412823551967439734 1813 80 17458061581678461852 19107657 162 18410285926269470136 19141452 34 18343302574320677599 193927 3 17968105277881965107 20281475 54 18409174332703836573 20374829 77 18334857173994483186 20645477 70 17970623224034165103 20871998 22 18337392750412459765 21065199 12 18271800263371329816 21065201 7 18261384525317724304 21267235 1 18334022683376344043 21501925 9 18191297389472032841 2215653 11 18341888541815458911 22943178 12 18340754984304076744 23175994 123 17560517296812708904 23402539 116 18341884191852611389 23559900 14 18410006620425720100 31174 14 18060131089896902616 3286 77 17988924457502393208 335352 9 18335986368341624517 5104073 3 18413105061003066408 59755656 215 18263359192741396007 6049 1 18341603794554145008 7364860 26 18263928920164240508 9709674 26 18335422434249945850 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.24 9.5 2.44 0.96 4.91 0.44 -0.21 6.39 -0.21 -0.05 0.09 0.78 -0.25 1.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 695.722 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 188.9 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 74 75 17 45 6 91 84 16 69 85 51 76 18 42 37 39 50 88 71 82 20 80 86 40 27 68 90 49 41 72 34 67 60 38 10 63 78 5 92 21 77 70 43 15 73 36 12 44 28 11 58 19 57 79 55 23 87 30 62 48 61 25 7 56 26 53 81 29 9 35 22 2 52 64 24 3 33 66 89 14 31 4 8 13 83 32 47 46 65 59 54 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 18 1 -0.36 10 -0.15 11 0.08 12 0.03 13 -0.15 14 -0.15 15 -0.18 16 -0.14 17 0.71 2 -0.23 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 0.28 8 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 3 acceptor 1 9 hydrophobe 6 2 11 12 15 16 17 rings 6 8 10 11 12 13 14 rings 17 1 0 1 0 0 0 0 1 1