10848898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 13 14 1 2 3 4 5 6 6 6 7 8 8 9 10 10 11 11 13 7 12 13 13 9 7 8 9 10 11 14 13 12 15 12 16 17 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.1373 -4.4235 3.422 3.4384 1.9187 0.0242 -0.7915 -0.5354 1.466 -2.1671 -1.9108 -2.7267 2.4229 0.084 -2.805 -2.3333 1.8811 -2.6744 0.5518 -0.6503 1.7346 -0.6959 0.0449 -1.076 1.3224 -0.0691 -0.9192 1.4792 0.3584 0.5936 2.2069 -1.7922 2.4807 1.1373 0.0668 -0.3486 -1.3828 0.2937 1.3668 0.2068 0.0516 0.1911 0.3902 -0.1194 0.02 -0.1352 -0.6011 0.3162 -0.2408 0.0107 -1.3791 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A58A8200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.1164 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12716758 59 18339370750656568662 12932764 1 18113616763782977476 13380535 76 18342453785640105462 13538477 17 18187076286707046050 14325111 11 18410855460276075721 14993402 34 18260833687256616749 15219456 202 18130794503069166236 15775835 57 18040997349526237228 16945 1 18339636742349880889 18186145 218 18410856542576309437 20201158 50 17846229821375256670 20361792 2 14404912366717457520 20510252 161 18271812353931069401 20559304 39 18189043205845750298 20645476 183 17822581589324684487 20645477 56 18338237179890902948 20645477 70 17703796898605398606 20671657 53 17487641657918747388 20871998 184 18055922244778843167 20871999 31 18269556220310753263 21524375 3 18260267412840239546 22802520 49 18200330886795651150 23402539 116 18342164618377117332 23463225 33 18189887630649469955 23526113 38 17846218873123648354 23552423 10 18048595919978055467 23557571 272 18125730234147598660 23559900 14 18272090522299738116 2748010 2 18194675097966832297 3060560 45 18408603626049833702 3071541 37 18262238790318871479 369184 2 11891329884913678796 4990 188 17988646263880430615 5084963 1 18060140890500224618 6333449 129 18267865158420875696 633830 44 18272650117509401965 69090 78 18342737437859280310 7364860 26 18338510842585742570 8030462 33 18040438758917109560 81228 2 18048602821616155403 81539 233 18041555837362208695 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 269.14 6.31 2.05 0.95 1.13 0.92 -0.05 -2.28 -1.55 -0.27 0.16 -0.74 0.15 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 523.493 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 166.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 9 10 6 4 3 8 2 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.64 14 0.15 15 0.15 16 0.15 2 -0.18 3 -0.29 4 -0.29 5 -0.57 6 0.09 7 0.18 8 -0.15 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 5 acceptor 6 6 7 8 10 11 12 rings 13 0 0 0 0 0 0 1 1 2