18462 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 28 29 30 31 16 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 1 1 1 1 1 1 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 14 15 15 15 3 4 5 13 12 31 7 9 12 13 8 14 15 10 11 16 10 17 18 19 20 12 21 22 23 24 25 26 27 28 29 30 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 9 12 13 3 1 8 7 10 11 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 24 25 26 27 28 29 30 31 2.4521 0.5465 3.5089 2.4703 2.6423 -0.2577 -1.6419 -2.4016 -0.392 -1.874 -1.8138 -0.3713 0.9758 -1.8605 -1.9831 -3.4915 0.2317 -0.1712 -2.4098 -1.9789 -1.9019 -2.2329 1.0165 0.9995 -1.528 -1.3102 -2.9228 -1.8321 -3.0329 -1.3651 3.5127 -0.1573 2.0184 -1.2159 -0.308 1.137 -0.2295 -0.706 0.3385 -0.3106 0.0569 1.7005 1.272 -0.8868 -0.5357 -2.1735 0.3016 0.4175 -1.3085 -0.7776 0.9225 2.4714 2.0458 -0.7875 -1.9507 0.4284 -1.3009 -0.6423 -2.4443 -2.382 -2.8579 -2.115 0.0777 -0.5714 -0.5731 1.5215 -0.5522 0.0143 -0.5062 0.3584 1.5524 1.7884 -0.0866 -0.2688 -0.5559 -2.0222 -0.1762 0.2898 2.0816 1.9455 2.253 2.4511 0.6823 -1.034 -1.6455 -0.2985 -2.4166 -2.5819 -2.2696 0.8711 -0.4126 -0.7685 -0.1681 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000481E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.9028 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.632 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 16891427418596274389 12524768 44 18334863800791144524 12932764 1 17385439916969699206 13024252 1 17022913319625646931 14817 1 12512497188530600919 15001771 113 18054230105173791511 15775835 57 18059862757361543520 16945 1 18412826871903209069 19868273 325 18408603656241269876 20525323 117 18342161272291547412 21524375 3 17322097936625152733 22344851 262 18343301427263443365 23419403 2 16477899806752176521 2748010 2 18261111889431499828 369184 2 17385442111439368785 5084963 1 18130787841448425910 528886 8 18411414016546349631 68250623 7 18120949549100314251 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 289.07 4.1 1.74 1.51 3.48 0.01 0.27 -0.8 -0.06 -0.51 -0.42 -0.51 -0.06 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 606.536 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 1.38 11 0.06 12 0.45 13 0.11 2 -0.57 3 -0.68 31 0.5 4 -0.65 5 -0.65 6 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 7 14 15 hydrophobe 4 1 3 4 5 anion 7 6 7 8 9 10 11 12 rings 15 2 0 2 0 0 0 0 1 2