6604934 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 8 8 8 7 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 2 3 4 4 4 5 5 5 5 6 6 7 9 9 9 10 10 10 11 11 12 13 13 15 15 16 16 17 17 18 8 12 14 7 8 25 6 8 9 10 7 12 11 19 20 21 22 23 24 13 15 14 14 16 17 26 18 27 18 28 29 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 -3.431 -0.946 1.725 -1.1158 -2.4851 -1.0021 -0.282 -2.4534 -3.1798 -3.1788 1.1755 -0.346 1.8949 1.162 1.8918 3.2937 3.2893 3.9878 -3.1722 -4.2249 -2.696 -3.1712 -2.6942 -4.2239 -0.8041 1.3826 3.8549 3.833 5.074 -2.15 2.7668 2.8002 -1.806 0.1236 0.3931 -0.7313 -1.416 0.6252 0.6246 -0.7796 1.7043 0.429 1.7165 -1.9837 0.4348 -1.9786 -0.7729 1.7191 0.2959 0.2398 1.7185 0.239 0.2953 -2.7696 -2.9438 1.3651 -2.9191 -0.7751 0.0002 0.0005 -0.0007 0.0003 -0.0004 0.0005 0.0005 -0.0002 1.2637 -1.2651 0.0005 0.0002 0.0003 0.0005 0.0001 -0.0002 -0.0003 -0.0005 1.319 1.2941 2.1691 -1.3208 -2.17 -1.2962 0.0005 0 -0.0003 -0.0006 -0.0009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0064C88600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.6617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18335977657425001452 10967382 1 18338516318194096162 11132069 177 18410848837684321386 11471102 20 18410006632861839356 11578080 2 17314483999629435500 12251169 10 18342186544126998259 12382932 28 18413390921136175770 12553582 1 18411142394319574522 13140716 1 18339081609020862208 13221675 6 18410857637972168370 14144814 61 18412826863186804010 14790565 3 17977677724998617188 15196674 1 18410575102233481122 15375462 189 18259990348826746690 15442244 35 18412549794666957163 15536298 74 18271809089771631400 16752209 62 18120079590014763496 16945 1 18410575063299207108 19591789 44 16607177325828981154 200 152 18059565945331244103 20510252 161 18055632811533460944 20645477 70 18191858144792254447 21029758 11 18270106912301125084 21267235 1 18411147934627471958 21501502 16 18339368585892681761 221490 88 18191872429436872915 22721475 48 18410296899874020556 2334 1 18050286169818199340 23402539 116 18198328568610112750 23463225 33 18411141359068951878 23493267 7 17168705211426227089 23559900 14 18267575828745728082 2748010 2 18194118757625396028 3071541 158 18260827111688151332 335352 9 18266741289959620477 34934 24 18337663131704896634 352729 6 17329426147517378376 427121 178 15621480059485902857 5104073 3 18411699889722864954 6992083 37 18270415901080550673 7364860 26 18268992175298790144 74978 22 18411417319418404751 7832392 63 18341335508962616265 81228 2 18052543175242965392 8809292 202 18261115162080580338 9709674 26 18198903596212322862 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 347.84 6.12 2.69 0.79 1.14 0.83 0 -2.16 0 0.16 0 -0.6 0.08 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 781.727 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.57 11 0.03 12 0.56 13 0.09 14 0.48 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.54 5 0.2 6 -0.12 7 0.08 8 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 5 9 10 hydrophobe 5 4 5 6 7 8 rings 6 11 13 15 16 17 18 rings 6 6 7 11 12 13 14 rings 18 0 0 0 0 0 0 0 1 4