4501383 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 8 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 19 19 20 20 20 21 22 22 22 23 23 23 26 3 4 6 13 25 26 24 9 10 24 25 48 21 25 11 27 28 12 29 30 12 31 32 33 34 14 15 17 35 18 36 17 18 21 37 38 20 22 23 39 24 40 41 26 42 43 44 45 46 47 49 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -4.736 3.0506 -4.7608 -5.5331 3.7304 -5.1243 4.2769 1.9136 -5.025 -4.5515 -4.2529 -4.5882 -3.0755 -2.0433 -2.7808 -0.4213 -0.7167 -1.4542 6.8901 5.9963 0.943 6.9384 6.3878 4.5284 3.0394 1.3686 -4.5683 -6.0472 -5.158 -3.5212 -4.5316 -3.1762 -3.883 -5.5951 -2.2463 -3.5643 0.0707 -1.266 7.9043 6.3864 6.0326 7.6761 5.9772 7.2372 6.2911 7.0967 5.4184 5.0395 0.8166 -0.2513 -2.688 0.3917 -1.4476 1.8336 0.9012 -0.3827 -0.4717 0.4973 2.2676 1.6217 2.8342 -0.603 0.1391 -1.6264 -1.1657 -0.1421 -1.9075 1.2126 1.285 -1.4545 -0.2224 2.1508 0.9672 -1.0201 -2.719 -0.4723 0.4528 2.8661 2.2439 1.7466 1.4182 3.6582 3.1961 0.9366 -2.2279 0.4465 -2.7025 1.5162 0.6236 2.2989 -0.3012 -0.5484 -0.9226 3.1747 2.1691 1.8382 -0.9918 -3.6462 -1.125 0.9571 -2.4314 -0.8926 0.1581 0.0605 0.7268 0.2661 1.4937 -0.0862 2.1708 1.3242 -0.7157 -1.29 0.1853 -0.0618 -0.9631 0.5122 -0.4781 0.7695 0.2746 -1.0068 -1.5784 0.4989 0.6075 0.6237 1.6768 1.888 -0.7713 -0.445 3.2208 2.1241 1.4635 1.5644 -1.999 0.6374 -1.428 1.2291 -0.1915 1.5531 1.1881 -1.8133 -1.4166 -0.2197 -1.2027 -2.4136 -1.9794 1.0108 0.6921 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044AF8700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.7545 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16877941654951963086 10638233 991 18341892983165044482 10670039 82 18060136539672376448 11112241 14 17313383379910321723 11315621 246 16844714465474857175 12390115 104 18336552698038798386 12523318 42 14634874137103470081 12596602 18 18334294232963293659 13690498 29 17202470277386645999 13761468 95 17130442194058660697 13782708 43 13110964219434873922 13885169 86 17968948625187048396 14251751 18 11818998486800386076 14251752 14 16415482632056102396 14347332 77 10592049067650865154 14790565 3 18335424612278425660 14840074 17 17748830743628405148 15163728 17 17274551919019725317 15183329 4 16702307836684805028 15188451 53 12829495873990258049 16120349 67 15481286902859560977 17780758 139 12757149078524535031 18927931 339 10879995791719980445 21033648 144 18261105249639030695 21033648 29 17023181557914169255 21033650 10 16845578595430339843 21774942 28 17989488499089866024 22061861 79 14692574321080011492 23198884 109 17847061103341322703 23516275 100 17628889499273456024 249057 25 18199166430709195899 2838139 119 18201718466322597800 3004659 81 13110689402121741378 312425 54 13262666016014788500 314194 84 10087641528966542278 38570 142 18342189834193357034 397830 11 13984951774600863916 4058900 60 18260551121722710258 4098825 35 17346326968091014054 445580 204 18202002131890995640 445580 37 18342179993958980326 5104073 3 18040994012221026739 531348 171 16988847159325669327 5364581 5 15502669238112221493 5385378 56 18333727993270820562 559249 180 7997974583532850179 5937810 71 18192448566016495052 59682541 52 17632304467415616478 6608658 132 18131622379501421445 9953998 17 12829483761808125268 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 510.22 18.21 2.9 1.62 17.77 0.03 0.17 -12.06 2.46 0.41 -0.89 -1.78 -0.6 -2.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1051.528 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 60 26 44 47 53 39 3 14 29 46 37 56 19 4 31 50 6 48 11 52 22 57 17 58 8 35 54 23 41 59 61 49 43 28 7 36 13 42 34 33 30 51 24 55 9 16 21 40 10 32 25 18 27 2 20 45 12 5 38 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 1.45 10 0.36 13 -0.01 14 -0.15 15 -0.15 16 0.05 17 -0.15 18 -0.15 2 -0.08 20 0.06 21 0.17 24 0.57 25 0.44 26 -0.11 3 -0.65 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 48 0.37 49 0.15 5 -0.57 6 -0.85 7 -0.49 8 -0.57 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 19 22 23 hydrophobe 5 2 8 21 25 26 rings 5 6 9 10 11 12 rings 6 13 14 15 16 17 18 rings 26 0 0 0 0 0 0 0 1 3