29900143 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 6 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 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 12 13 15 15 15 5 6 14 27 13 14 9 14 16 8 10 8 11 13 17 18 19 20 12 21 12 22 23 15 24 25 26 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 5 1 14 9 16 2 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 -1.485 -3.6484 3.8327 -2.8438 -2.2483 -0.1416 1.9998 0.6232 -3.2714 0.4702 2.6117 1.8469 2.797 -2.9204 2.3775 -1.614 0.1347 -3.9443 -3.8814 -2.7754 -0.1206 3.6836 2.3231 1.7099 1.8864 3.2699 -4.089 0.8997 -1.6355 -1.2678 -1.2998 0.2673 0.995 -0.0619 -0.1599 1.2682 2.2479 1.191 2.346 -1.266 -0.9562 -2.5682 -0.0612 -1.1303 1.5829 0.8494 2.1713 3.151 1.287 3.3216 -3.1244 -2.3697 -3.1665 -2.4214 0.5502 -0.8125 -0.8797 1.2832 -0.4762 0.3531 -0.0135 0.189 -0.9842 0.3148 -0.0517 0.1125 -0.1848 0.1108 0.4889 -1.3097 0.2182 -0.1783 -1.7906 -1.3557 0.4416 -0.2044 0.0835 -0.1737 1.4455 0.6958 -0.4246 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01C83D6F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.211 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.513 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11137873 295 18411702067344843815 11806522 49 18413389843753395124 12553582 1 18194971729614339210 12932764 1 17531240630574914097 13296908 3 18413387635454500205 16945 1 18196371639607491488 17990270 104 18409724088433159601 18186145 218 17895187801273631645 20201158 50 18263643020990757235 20645477 70 18343297093746956583 20671657 53 18340489971810053814 221490 88 18337115665040090074 22802520 49 18187362142909126997 23557571 272 17677319619469573109 23559900 14 18265325119842991770 2748010 2 18409725179428829104 2871803 45 18264200477950396023 3084891 72 17618774765591553093 33824 294 18194959879662432427 5493415 88 18411697660529011184 58051976 378 18119528984008562100 5902787 121 18336255756863541610 6049 1 18186806915306832473 6338986 31 18193265296215974730 7364860 26 18272087257644733608 74978 22 18338514145146639113 81228 2 17838337372176336544 8809292 202 18334859368400667305 93112 12 18336260163468358269 9709674 26 18263358247743114987 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 285.22 6.36 2.65 0.89 2.49 0.02 0.01 3.05 -1.42 -1.27 0.24 0.38 0.15 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 589.152 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 99 78 95 44 40 100 82 43 91 8 79 105 55 37 98 14 104 29 50 92 84 93 96 65 63 33 81 4 102 64 83 7 56 48 32 25 85 86 41 77 15 69 31 72 71 47 103 18 97 70 87 101 2 21 88 51 94 38 39 80 62 30 106 53 42 9 58 3 36 73 59 45 5 19 54 12 66 75 27 23 76 52 6 46 60 10 11 17 34 35 20 90 49 16 24 22 57 26 68 61 28 13 89 67 74 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.42 14 0.66 15 0.06 17 0.15 2 -0.65 21 0.15 22 0.15 23 0.15 27 0.5 3 -0.57 4 -0.57 5 0.34 6 0.08 7 0.09 8 -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 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 4 14 anion 6 6 7 8 10 11 12 rings 15 1 1 0 0 0 0 0 1 2