1251136 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 40 41 42 43 16 16 8 8 8 8 7 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 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 18 19 19 19 20 21 21 21 22 22 23 23 24 11 16 20 24 8 12 17 19 17 18 16 18 35 9 13 14 10 25 26 11 15 12 27 28 29 30 31 32 33 34 16 17 20 21 36 37 22 38 39 40 23 41 24 42 43 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 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 40 41 42 43 -0.0516 -5.5559 3.9349 1.6471 -0.3438 -2.7536 -1.7886 4.2721 3.2717 1.8681 1.6117 2.659 5.6741 4.3333 0.6651 -0.4547 0.586 -2.8748 1.6321 -4.2087 2.8699 -4.4925 -5.9019 -6.5991 3.392 3.4831 2.4583 2.7188 6.0143 5.6914 6.4013 3.35 4.7225 4.9776 -1.9811 1.6222 0.7351 2.8917 2.9022 3.7747 -3.7836 -6.3803 -7.6713 2.0627 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10835480 77 18335132048123580901 10906281 52 18041297516422432473 11488393 25 18057342612112962638 11578080 2 16734654265972103831 11719270 70 18410287025775992067 11963148 33 18334851766462651835 12236239 1 17989489636770785245 12293681 25 17897189985999076563 12592029 89 18410293609897378136 12596602 18 17203611527680151177 12730499 353 18412270540294210315 12788726 201 17398383612976465234 12839892 36 18337658806430080859 12969540 37 18046909277430749806 13009979 54 17557709053588818163 13140716 1 18192708071100524609 13402501 40 18333733541766855113 13631057 29 18128532859802855479 13692114 37 18196360649234989835 13836976 161 18260552255013372700 138480 1 18122063091906809022 13955234 65 18341892957026404699 14790565 3 18193842762953251629 14863182 85 18335709338102138182 15196674 1 18335702775824847037 16728300 4 17461972429529334602 17492 89 18267585706890888455 17909252 39 18198070174740567590 18681886 176 18336262461133917512 20028762 73 18270678813045552055 20286276 3 18194689159700562277 20645477 70 18334573517100149873 20775438 99 17324037526860689941 21033648 29 17985815155015865512 21054139 6 18199176459943038087 21197605 99 18191593149721434643 21267235 1 18408891749583514844 21521721 280 18271812387953451128 21709351 56 18261104210436299829 221490 88 18264496096317728763 22149856 69 18266199343514628435 22182313 1 18042395833980462661 22224240 67 18271236226727885328 22956985 138 17752472162941729570 23402539 116 18337949090859696525 23557571 272 17240761749255628701 23559900 14 18265890251428750683 239999 70 18272660029887525102 335352 9 18336549404363170692 33824 294 18408885122569945603 3421961 26 18267866081907760391 350125 39 18335420205172812996 38695281 34 18343300387929356959 4093350 32 17489318442947059023 42630746 31 18413109458996783782 4280585 95 17760080722785766602 4340502 62 18341893017097573329 465052 167 17676485068605756008 474229 33 18335983163889540505 5104073 3 18336268925850339769 5265222 85 18193849364956302316 5385378 56 18341335513247222706 59755656 215 18410578370334211695 6138700 20 18337676313592595878 6669772 16 18343869926842574206 9709674 26 18334582309310096891 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.15 13.09 4.06 0.83 16.36 5.54 0.2 -3.07 0.92 -4.95 -0.78 -0.63 -0.09 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 988.652 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 9 28 8 33 27 42 24 18 19 30 1 13 39 36 21 26 41 23 43 15 44 11 32 4 29 22 7 35 2 34 5 20 10 31 37 38 25 14 46 16 17 6 40 12 45 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.08 10 -0.18 11 -0.14 12 0.46 15 -0.09 16 0.1 17 0.81 18 0.71 19 0.28 2 -0.08 20 -0.05 22 -0.15 23 -0.15 24 -0.11 3 -0.56 35 0.37 4 -0.43 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.57 7 -0.49 8 0.28 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 8 13 14 hydrophobe 5 1 10 11 15 16 rings 5 2 20 22 23 24 rings 6 3 8 9 10 11 12 rings 24 0 0 0 0 0 0 0 1 4