10724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 7 3 4 12 13 5 14 15 7 16 17 6 8 7 9 10 18 11 19 11 20 21 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 -1.5834 -2.0762 -0.7898 -2.4601 0.3196 0.0544 -1.3467 1.6523 1.1056 2.6989 2.4254 -2.8851 -1.9407 -0.9485 -0.5079 -3.3417 -2.7069 1.8834 0.9178 3.7276 3.2412 2.1773 -1.383 -1.9074 -0.0441 -0.8976 0.4793 0.9726 -1.3325 1.3998 -0.414 0.9495 -2.1068 -1.2686 -2.137 -2.8388 0.3451 -0.152 -2.3929 2.4687 -0.7626 1.6635 -0.0344 0.4327 -0.1918 -0.1753 -0.0751 -0.012 -0.0505 -0.0742 0.0766 0.013 0.091 0.2828 1.5162 -1.2524 0.3136 0.346 -1.2372 -0.1395 0.1305 0.0181 0.1583 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000029E400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.5037 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.245 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18410294696323689628 12524768 44 18341054124122462823 12897270 3 18410574028143328724 13380535 76 18266454296335003981 16945 1 18410855486029957814 17844478 74 18189067519666240259 18185500 45 17907579485970252063 193761 8 18122626046339521543 19973954 147 18410295804567656828 20201158 50 18411415124468804303 20871998 184 18272092754912832767 21040471 1 18338797801950652004 21501502 16 18410857633418549864 2334 1 17762617695521158230 23552423 10 18188491396968961646 23559900 14 17982739572286253910 241688 4 18051407662946152307 2748010 2 18267022756414929078 5084963 1 18130786741636046466 528886 8 18339919449592075307 66348 1 18338233760790629439 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 3.58 2.07 0.63 0.61 0.23 0.01 -0.07 0.11 -0.53 -0.02 -0.03 -0.04 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 473.748 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 121.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.57 10 -0.15 11 -0.15 18 0.15 19 0.15 20 0.15 21 0.15 3 0.14 4 0.06 5 -0.14 6 0.09 7 0.42 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 6 2 3 4 5 6 7 rings 6 5 6 8 9 10 11 rings 11 0 0 0 0 0 0 0 1 2