6092722 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 16 8 8 7 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 2 2 3 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 14 16 16 17 17 18 18 19 20 20 21 21 22 7 10 15 37 15 7 11 6 7 9 8 23 24 15 25 26 12 27 11 13 14 16 17 18 28 19 29 20 30 21 31 19 32 33 22 34 22 35 36 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 5 6 7 9 12 27 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 1.9884 -1.4068 -2.3273 1.797 -0.3121 -1.0541 1.1272 -0.826 -1.0401 3.4557 3.1509 -2.5049 4.7811 4.212 -1.6016 -3.1519 -3.2167 5.8124 5.5339 -4.5417 -4.6065 -5.269 -0.7519 -2.134 -1.1591 0.2312 -0.5376 5.006 4.0058 -2.5966 -2.7124 6.8455 6.3491 -5.0575 -5.1729 -6.3511 -1.9146 0.7844 4.4232 3.5581 -1.0729 -0.2036 1.0931 -0.2692 2.1777 -1.3157 0.1256 -0.859 -1.4417 0.4562 -1.5352 3.4346 -1.801 -1.199 -0.228 -1.2111 -1.9201 -1.3179 -1.6785 1.4621 0.941 1.8185 2.4517 -2.2553 1.2226 -2.3049 -1.9915 -0.9166 0.0126 -1.7327 -2.2007 -1.1294 -1.771 5.2317 1.187 -1.1065 0.7789 -0.5922 0.2273 0.5351 0.173 -0.5176 -0.0261 0.5659 -0.3787 -0.0181 0.8913 -1.0191 -0.2 1.1553 -1.1836 0.243 -0.7 1.1632 -1.1757 -0.0022 1.5242 0.6378 -1.4983 -0.5853 -0.2533 1.6266 -1.7574 2.0699 -2.1041 0.4802 -1.1941 2.0768 -2.0829 0.004 -0.8817 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005CF7B200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.6472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18409730685534574648 11045515 52 18261107521681784101 11101153 10 18263373624174863300 11833330 49 18334294270905984957 12236239 1 15213288746975583074 12516196 113 18337389456499890059 12788726 201 18260819376309509755 13540713 4 18058442120130572834 13544653 18 18202286939134541227 14508225 48 18410005559452922573 14840074 17 17988084520744293510 14955137 171 18264777743198717483 15081414 286 18193274328474591649 15961568 22 18263076786116192620 17357779 13 18341880918438555205 1813 80 18200047242818095879 19141452 34 17845935246485042615 19301676 85 16757765815431360943 200 152 17489868254084046114 20600515 1 18197798758735240275 21033650 10 13841377378663736158 21041028 32 18337116778006312433 21202864 24 18199199386526079833 21236236 1 18343303630655558265 21285901 2 18273502272963974518 21641784 216 18335437780542940212 22182313 1 17987777671533671856 23175994 123 18262800787058539319 23402539 116 18341891917876485695 23557571 272 18408598162956960324 23558518 356 18043257837895524514 23559900 14 18188770681850091498 23845131 108 17620488908899657625 266924 87 18264481802460969351 283562 15 18409165485155603003 2871803 45 18411417311177169042 314173 85 18410858793228765355 350125 39 18272654567148352568 5104073 3 18200589195309657050 5969126 39 18341606018814006405 59755656 520 18046625594740368916 621550 34 18129370652939173984 68521 5 18408601452954636941 6913067 236 18130207363907685962 7164475 11 18408610249200763780 7399639 24 18200579419784632360 81228 2 18408322155737589033 9971528 1 18198336450223059011 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439.88 11.95 3.59 1.18 7.19 6.34 0.02 -8.47 -0.3 -4.17 -0.72 -0.39 -0.1 1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 943.317 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 16 18 15 11 19 5 4 6 10 20 14 12 17 3 9 2 8 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.08 10 0.04 11 0.23 12 0.03 13 -0.15 14 -0.15 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 4 -0.57 5 -0.09 6 0.14 7 0.33 8 0.06 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 15 anion 5 1 4 7 10 11 rings 6 10 11 13 14 18 19 rings 6 12 16 17 20 21 22 rings 22 0 0 0 1 1 0 0 1 1