62529 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 7 7 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 3 8 9 14 4 5 14 6 15 16 7 17 18 10 19 20 10 21 22 11 23 24 12 25 26 27 28 13 29 30 13 31 32 33 34 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.8045 0.6159 0.5858 1.2699 1.2815 2.7843 2.7959 -1.5014 -1.4899 3.4395 -2.9436 -2.9317 -3.7046 0.6027 0.9076 1.0846 1.0964 0.9231 3.0034 3.2238 3.2432 3.0159 -1.5302 -1.0508 -1.0368 -1.5102 3.3555 4.5094 -3.4565 -2.9467 -2.9341 -3.436 -4.6987 -3.8518 -0.0696 0.479 0.0057 -1.3411 1.1511 -1.3032 1.1811 1.1952 -1.202 -0.164 1.1507 -1.325 -0.0289 0.2709 -2.1539 -1.633 1.0553 2.1406 -1.1932 -2.2573 1.9587 1.4544 1.4492 2.0384 -2.1621 -1.1271 -0.3601 -0.1262 2.0857 1.0719 -1.5767 -2.1464 -0.103 0.1345 0.4478 -2.5966 -0.0003 0.3068 0.7615 0.0828 0.5366 0.1756 -0.1909 0.8569 0.6826 0.3044 0.088 -1.4553 -0.3338 1.3498 1.8403 0.4547 -0.9861 0.3964 1.1667 -0.5025 -0.891 0.706 0.0704 -1.285 1.933 0.6228 0.4291 1.7775 1.3728 -0.2176 0.5422 -0.9866 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F44100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.7334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17240198850345636770 10608611 8 18342170059763337713 107287 299 16056610858285826893 11769659 78 18334569140075165187 12119455 92 16559024978721135104 12251169 10 18272085006680697178 12423570 1 10026940777198715692 12932764 1 17894906278804244194 13581323 91 18409451388427952147 14115302 16 18041564753825065499 14144814 61 18341892978558912595 14181834 199 16951132922602930100 14325111 11 18342173371140626033 14993402 34 17022907856279741738 15219456 202 17346610642180442965 15309172 13 16056876952847487406 15375462 478 18060131029408521320 15501101 241 18187362108517467290 15775835 57 18412270519051151297 16945 1 18262795142848851402 17804303 29 18266184937139626226 20339313 130 17023195919598985197 20361792 2 16515682242917477151 20528008 55 18341603824439074355 20559304 39 18115322188264759205 20711985 327 17240480325274881284 21501502 16 18342455954224115249 232386 152 18410864273680855535 23402539 116 17917135153297629213 23419403 2 15527930801312572710 23557571 272 17846228807931662415 23559900 14 18199466580636115658 5084963 1 17967821522324709395 57812782 119 18413102853505868169 69090 78 18271799117063330875 7364860 26 18129667391639122414 81228 2 15938081189850816172 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 278.15 5.61 1.53 1.32 1.47 0.06 -1.22 0.12 1.74 0.05 0.29 -0.47 -0.12 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 565.282 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 6 1 -0.81 14 0.36 2 -0.56 3 0.47 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 cation 1 2 acceptor 6 1 8 9 11 12 13 rings 6 3 4 5 6 7 10 rings 14 0 0 0 0 0 0 0 1 1