3009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 10 10 12 24 12 7 20 21 11 22 23 8 10 12 9 13 14 11 15 16 17 18 19 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 8 10 12 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 24 2.0114 2.9712 0.7462 0.8536 0.5789 -4.444 0.6196 -0.71 -1.9731 1.8456 -3.2583 0.759 -0.8121 -0.6701 -1.8821 -2.0759 1.7755 -3.3764 -3.1852 -0.1386 1.4642 -4.5402 -5.2742 0.8248 -1.2315 -0.486 1.1225 2.2206 -0.0025 0.1073 -0.2196 -0.8614 -0.0441 -1.0867 -0.6829 1.1643 -1.8522 -1.038 0.9627 0.0755 -2.0828 -1.6854 -0.7971 0.6793 0.3915 0.201 -0.3883 2.0174 -1.2473 0.5582 -1.6176 0.3547 1.8431 0.0136 0.3897 -0.0737 0.2416 0.0916 -0.2943 -0.2595 0.3896 -1.1567 -0.1833 1.3266 0.5401 0.1322 -1.3814 2.0839 2.1602 1.0239 -0.3085 -2.0114 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000BC100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 8.9472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.582 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18342735212976822810 12423570 1 16687448877490773574 12725867 57 18131349700232344753 12932764 1 17168412840565820771 14344429 50 18333448759311775099 16945 1 18341620325503153802 20233049 118 17822843174618772125 20339313 130 18342187660902884555 20653091 64 18040999565650188761 20820808 20 16370739139976713446 21524375 3 17174899056641277845 230 275 17458895059217003805 3248919 1 13542186138819410967 3250762 1 16881911025056507170 5084963 1 18272650147579259195 5337951 7 17749680669936512443 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 210.71 4.83 1.48 1.16 6.31 0.7 -0.04 -1.02 0.21 -0.84 0.16 -0.56 0.07 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 404.607 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 128.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 58 85 63 29 43 57 66 47 22 59 61 36 83 42 74 2 80 77 52 6 64 78 62 82 65 20 28 10 76 48 39 56 69 34 75 60 50 46 44 15 55 16 79 13 67 84 45 53 86 35 51 12 32 27 54 87 41 72 71 30 26 37 31 25 68 24 81 40 11 70 9 33 23 7 49 5 19 4 73 21 38 3 17 8 18 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.34 10 0.68 11 0.27 12 0.66 2 -0.34 20 0.36 21 0.36 22 0.36 23 0.36 24 0.5 3 -0.65 4 -0.57 5 -0.99 6 -0.99 7 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 3 4 12 anion 12 1 0 1 0 0 0 0 1 1