5391260 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 8 8 8 8 6 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 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 12 12 13 13 13 14 14 9 15 11 27 16 28 15 6 7 10 8 17 18 9 11 13 19 20 12 15 21 14 16 22 23 24 25 16 26 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 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 28 0.7634 -0.2919 4.1698 -0.8573 -1.2639 -2.3742 0.1354 -2.9782 1.107 -1.5615 0.5582 2.4583 -4.0842 1.9094 -0.5481 2.8578 -2.0963 -3.1757 -3.3903 -2.2112 -2.5843 3.1894 -4.8906 -3.6997 -4.5106 2.2277 0.2042 4.2651 -2.2083 2.5102 1.1294 -3.8197 -0.2899 0.6919 0.1318 1.1915 -0.8441 -1.5941 1.466 -0.5294 2.2023 1.7971 -2.6355 0.8009 1.4989 0.1795 0.3535 1.6616 -1.9449 -1.3136 1.7587 3.0741 2.5496 2.836 3.3462 2.0941 0.1378 -0.4604 0.2841 0.0728 -0.3244 -0.5709 -0.1733 0.7356 0.0534 -0.2396 -0.2433 0.2083 0.4748 -0.0898 -0.0006 0.1356 -1.2528 -1.1251 1.311 1.362 -0.3428 0.3838 -0.118 -0.0641 1.4211 -0.1457 -0.4703 0.2048 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0052439C00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.1079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18120102688523091585 10465860 228 18054516798783953217 10493431 412 18411983567738391737 10967382 1 18266176132429892940 10980938 120 18265336101668302449 12382932 28 18410572894351350288 12491281 212 18336266846405763800 13140716 1 18337107848104899971 13380535 76 18413385462158980495 14178342 30 18193824062997798584 14790565 3 18194697964441944164 15309172 13 18409166576156436641 15502708 68 18267023856148258745 15906896 17 18200591531170550447 16945 1 18337101259777652220 193761 8 17832986426708665781 19591789 44 18194690254642831758 20157964 124 18122341277957007357 20510252 161 18053945340009324960 20739085 24 18046645411841044976 21501502 16 17974570509364040932 21524375 3 18273495654857175357 21731228 192 18340496616224648787 2334 1 18409725179455241959 23402539 116 18198893902434030767 23558518 356 17974006451224745664 23559900 14 18342461465870176332 2748010 2 18409455760446495463 305870 269 18339081480351223513 3091708 16 9194657745540832563 33824 294 18265053527332957953 528886 8 18410566297334305088 54173680 148 18193273216188370386 58807428 26 18337096870315905386 6992083 37 18115304612879139869 7364860 26 17980763740350918423 81228 2 18047748492644185611 8272917 22 18124319298989780221 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 305.8 5.19 3.46 0.7 0.92 3 0.01 -4.4 1.06 0.88 0.06 0.21 -0.11 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 656.709 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.23 10 -0.14 11 0.08 12 -0.15 14 -0.15 15 0.71 16 0.08 2 -0.53 21 0.15 22 0.15 26 0.15 27 0.45 28 0.45 3 -0.53 4 -0.57 5 -0.17 6 0.14 7 0.03 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 13 hydrophobe 1 2 donor 1 3 donor 1 4 acceptor 6 1 5 7 9 10 15 rings 6 7 9 11 12 14 16 rings 16 0 0 0 0 0 0 0 1 33