5280389 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 7 7 7 8 9 9 10 11 12 12 13 13 14 14 16 17 18 18 19 20 21 21 22 22 23 24 24 24 8 10 8 16 11 19 15 24 17 20 36 8 9 12 25 26 10 11 14 13 16 27 15 17 15 28 29 18 19 20 21 22 23 30 23 31 32 33 34 35 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 7 8 12 9 25 2 1 8 1 2 7 26 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 -3.7672 -4.8136 0.3311 0.1995 2.4202 4.6602 -2.6293 -3.9819 -1.6984 -2.4121 -0.3164 -2.8101 0.3288 -1.7896 -0.3993 -4.0269 1.795 2.4714 1.6985 3.861 2.3197 4.4759 3.7071 0.3763 -2.4439 -4.5111 -2.0828 -2.3683 -4.4859 1.7299 5.5553 4.1892 -0.5846 0.8086 1.0552 5.5887 0.7922 -1.0846 -1.4347 3.4311 2.0708 0.7323 -1.3832 -0.6396 -0.2376 0.9513 -0.2278 -2.2049 1.0074 2.1828 2.2097 -1.9906 1.0246 -0.2817 -1.4377 -0.3657 -2.6883 -1.6178 -2.777 3.969 -1.9781 -0.8655 -2.8849 3.1006 -2.4327 -3.5974 -1.7086 -3.7504 4.3168 3.2314 4.8234 0.4521 0.5227 -0.5198 0.2582 0.102 -0.0419 -0.1922 0.5062 0.5782 0.3816 0.406 0.2671 -0.7091 0.171 0.313 0.1932 -1.1939 0.0467 0.0318 0.1382 -0.0871 0.1261 -0.0989 0.0075 -1.2066 1.4056 1.5124 -1.1253 0.3329 -2.06 0.2082 -0.19 -0.0019 -1.5984 -1.8905 -1.1376 -0.264 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050928500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.4965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.546 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17834933315033291914 10411042 1 18410012104698173346 10616163 171 18269839713864414582 10622 236 17772728680451069719 10967382 1 18338239366034193706 11045515 52 18260825982153976509 11135609 187 18047752881932580860 11578080 2 17387118781268234700 12403259 226 18340482254191809384 12553582 1 18409731759297783691 13004483 165 18337944576611619987 13140716 1 18339088064346041737 13544653 18 18335426772098154499 13690498 29 18051431577936551774 138480 1 14518900510568878704 14223421 5 18267863896212037720 14576447 43 18270956967970357583 14790565 3 17977392955723864300 15196674 1 18411421674372941674 15352361 1 18411981351508724147 16087824 20 18121781630696397077 16728300 4 15153624482933428330 16945 1 18121216480837953224 17349148 13 17968096391831960906 17357779 13 18187914084623706623 17492 89 18268146651031824719 1813 80 17822297872348359981 19141452 34 18272373010524675353 200 152 18272085024298675823 20291156 8 18412825776491454243 21267235 1 18412554223221838099 21634736 98 18197495336291024519 21641784 216 18041861523280493108 221357 26 18335967728378556943 221490 88 18120096340741029243 2255824 54 18121220037018204637 23114952 82 17971180672234876525 2334 1 18410295825915892945 23402539 116 18411976940640595238 23559900 14 18267858561578040545 2871803 45 18408601457223470810 3091708 16 9211232878865887440 335352 9 18122628245125186165 34934 24 18337389349056616411 352729 6 16896237214816086872 46194498 28 17752187638669276087 463206 1 18338238266233052083 5104073 3 18340489967415094570 7164475 11 18263926540857320862 7364860 26 18195809784944642273 9709674 26 18338526252628181418 9981440 41 17329424463822049585 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.69 8.32 3.91 0.82 0.61 2.85 -0.15 -5.87 -0.68 0.66 -0.99 -0.49 0.04 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1060.762 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.36 10 0.08 11 0.08 12 -0.29 13 0.09 14 -0.15 15 0.08 16 -0.07 17 0.4 18 0.09 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.28 27 0.15 28 0.15 29 0.15 3 -0.17 30 0.15 31 0.15 32 0.15 36 0.45 4 -0.36 5 -0.57 6 -0.53 7 0.28 8 0.56 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 10 rings 5 2 7 8 12 16 rings 6 18 19 20 21 22 23 rings 6 3 11 13 17 18 19 rings 6 9 10 11 13 14 15 rings 24 2 2 0 0 0 0 0 1 5