14669438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 7 23 12 5 6 14 15 7 12 16 8 9 17 18 10 19 11 20 13 21 13 22 1 1 1 3 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 5 4 7 12 16 3 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 4.6923 -4.2548 -2.418 -0.9718 -2.0073 0.4549 -3.3363 1.1585 1.0298 2.475 2.3461 -2.2373 3.0689 -1.176 -1.0633 -1.6333 -3.7978 -3.1739 0.7038 0.4784 3.0257 2.7962 -5.0697 -0.2918 0.813 -2.2958 0.5964 0.3003 0.373 1.0172 1.4212 -0.8756 1.215 -1.082 -1.1543 -0.0366 -0.0004 1.6428 0.6627 0.6484 2.0958 2.3986 -1.6955 2.0384 -2.0623 1.291 0.7529 0.8709 0.3175 -1.0232 0.0801 -0.5767 -0.1957 -0.0073 -0.7453 0.4052 -0.3327 0.2119 0.2424 -1.9229 -1.3451 1.0474 -1.119 -0.2963 0.1262 -1.1961 0.8528 -0.4664 0.6411 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00DFD67E00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.8301 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 11132069 177 18408881828556843862 12251169 10 18409167705563842053 12382932 28 18413392037780089411 124424 183 18272082794762262784 12500047 106 18335695018754870125 12932764 1 17313372435711347132 13214271 11 18271799142643029380 13380535 76 18342457024035111743 13705890 14 12685089281110472336 13760787 19 18186241732191833446 14965852 173 18336263539064550943 15375358 24 18343017753120974404 15375462 189 17749381538612933866 15775835 57 18113336388286220379 16945 1 18335137549037358860 18175812 5 18410570712724092412 200 152 17916851530594651863 20112054 13 17774993609820534904 20201158 50 18411980234806482846 20279233 1 18411982446677665215 20281475 54 18114177549500123518 20361792 2 16153423991093698311 20528008 55 18411696582629467365 20645464 45 18411983542332026167 21293036 1 10809347715685838116 21501502 16 18262242255898374604 22169311 14 18413386553196666240 22485316 2 18040989636112912392 22959321 60 18059563746217993088 23402539 116 18341884178825336581 69090 78 18411698786280045023 8809292 202 18334296469997559074 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 258.55 7.44 1.64 0.89 0.63 0.57 0.05 -0.1 -2.54 -0.8 -0.11 -0.03 -0.03 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 518.633 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 3 13 6 10 4 8 7 5 12 11 9 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 -0.15 11 -0.15 12 0.36 13 0.18 19 0.15 2 -0.68 20 0.15 21 0.15 22 0.15 23 0.4 3 -0.56 4 0.14 5 0.2 6 -0.14 7 0.28 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 2 donor 1 3 acceptor 6 6 8 9 10 11 13 rings 13 1 0 1 0 0 0 0 1 1