146167 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 8 8 8 8 8 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 5 5 6 6 6 7 7 8 8 9 10 12 13 13 14 14 14 15 15 15 7 14 8 15 11 20 12 13 27 9 10 12 10 11 9 11 16 17 13 18 19 21 22 23 24 25 26 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 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 1.3663 2.4231 3.2517 -2.6098 -4.5755 -0.7992 0.975 1.508 0.1475 -0.3856 1.9218 -2.2179 -3.2581 0.3355 1.9172 -0.2205 -1.1405 -3.1283 -3.155 3.7545 -0.2691 -0.2723 0.8274 1.3469 1.3501 2.782 -4.6886 -2.6701 2.0007 -0.6413 1.7802 -0.0145 0.2749 -1.3652 0.9914 1.2992 -1.0573 -0.3408 0.596 -0.5318 -3.6557 3.3341 2.3192 -1.8316 -1.1675 -1.1192 0.1917 -3.6079 -3.6079 -4.6342 3.5512 3.5507 4.0058 0.4478 -0.0004 0.0026 0.0037 -0.0088 0.02 -0.003 0.0006 0.0012 -0.0013 -0.002 0.0022 -0.006 -0.0079 -0.0021 0.0013 -0.0022 -0.006 0.8725 -0.9244 0.0044 -0.9144 0.908 -0.0012 0.911 -0.9105 0.0027 0.868 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00023AF700000011 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.5506 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.531 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18410292523086087806 10608611 8 18335134272462998301 10967382 1 18410575093295250502 11471102 20 18410570687001819749 116883 192 17188403868248755687 12553582 1 17618226100783812683 13140716 1 18337669848849216051 13380535 76 18196932399422815500 13380536 305 18411142467312913124 14178342 30 18197205962911420993 14251717 144 18411416211380295407 14648413 74 18336545997947748001 15442244 35 17908425749684534969 16945 1 18410573946523119247 17990270 104 18265614277925455131 193761 8 17978229688456330442 20510252 161 16972806689368638920 20645477 70 18335695032177913655 21501502 16 18051405468513165406 21524375 3 18188489206609740552 2255824 54 18410858754383915093 2334 1 18122626316642639490 23526114 1 18122906430204752007 23530152 11 18266743665108430239 23552423 10 18340206297894542061 23557571 272 16616448880712110422 23558518 356 17468473072679272088 257057 1 17761485894218760530 2748010 2 18192161605289535966 3060560 45 18410854360748578710 33824 294 18409166640992454811 7364860 26 18411700950347339727 7832392 63 18052540967630073945 81228 2 17255403146210945634 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 279.35 5.01 3.63 0.58 4.91 1.75 0 -2.16 0.02 -2.26 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 580.722 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 160.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 17 16 10 7 20 15 12 14 6 4 3 13 19 18 8 11 5 1 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 -0.15 11 0.08 12 0.42 13 0.34 14 0.28 15 0.28 16 0.15 17 0.15 2 -0.36 20 0.45 27 0.4 3 -0.53 4 -0.57 5 -0.68 6 0.09 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 6 6 7 8 9 10 11 rings 15 0 0 0 0 0 0 0 1 17