779666 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 16 8 8 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 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 2 3 5 8 5 6 7 24 9 11 10 12 13 14 15 25 16 26 17 27 18 28 19 29 20 30 21 31 22 32 21 33 22 34 23 35 23 36 37 38 39 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 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 -0.8882 -0.9191 -0.4695 1.0651 -0.006 0.6833 2.4138 -2.5166 1.4035 3.4656 -0.4145 2.589 -2.9327 -3.3465 1.0261 4.764 -0.7918 3.8876 -4.2177 -4.6317 -0.0715 4.975 -5.0672 0.2395 2.2347 3.3364 -0.984 1.7754 -2.2866 -3.0243 1.5801 5.6106 -1.6447 4.0526 -4.5565 -5.2926 -0.3666 5.986 -6.0675 -1.6638 -3.0991 -1.1142 0.0327 -0.9343 1.377 -0.4863 -1.0674 2.1896 0.344 1.8941 -1.7889 0.1246 -1.803 3.5194 -0.1556 3.2239 -2.2884 0.5957 -1.332 4.0363 -1.4717 -0.1327 -1.5251 1.8129 1.3568 1.2926 -2.4538 0.7058 -2.7342 4.1494 0.4766 3.6276 -3.3129 1.5299 -1.8978 5.0711 -1.8614 0.2344 -0.5246 -0.3187 -1.7999 0.376 0.744 0.1858 0.2722 -0.184 -0.6899 0.5852 0.8738 -0.1357 -0.7518 0.6447 -0.8774 0.4846 0.6862 -0.2362 -0.4827 0.9137 -0.1895 0.074 0.35 1.5493 -1.279 0.952 1.577 -0.3931 -1.4024 1.1001 -1.5671 0.7363 1.2241 -0.5572 -0.9209 1.5638 -0.3369 -0.0022 0.5602 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000BE59200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.9429 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.464 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18198054773050692921 10688039 33 18334296422716060589 11045515 52 18186802456767068380 116883 192 18339927017835893836 12035759 4 18264230134926467660 12166972 35 18130784607770510699 12293681 4 18259993673162991611 12422481 6 17842294578917271283 12553582 1 18339633529809529422 12633257 1 18338251452589402595 12788726 201 18263641775824853106 13004483 165 18337381661276309178 13134695 92 18059849606024425665 13140716 1 18196925793942222312 13533116 47 18122062281007361531 138480 1 14735071106481024801 14022347 108 18335707126505489802 14840074 17 18060701714940713588 14866123 147 17399513420755388714 14955137 171 18411426136944364387 15042514 8 18121499055732441096 15081414 286 18411985788536923664 15238133 3 18263377910398814981 1601671 61 18340206396868602964 16087824 20 18265335002384197101 17357779 13 18270104730468061036 1813 80 18342189846803933102 18785283 64 17899419967336471860 20600515 1 18272662245995599780 20642791 178 17829891289267190812 20671657 1 18124596646212587265 20775438 99 17119115291789315767 21029758 27 18409450279983608757 21033648 29 17988909068666188419 21041028 32 18410578392125903285 21285901 2 18130230333150185878 23175994 123 18408042909785295879 23184049 59 18202002135642624079 23402539 116 18272642429106543807 23419403 2 17272538712981699104 23558518 356 17974017141546025506 3052486 1 18051433789264005461 34934 24 18341042017121371354 350125 39 18122344846520546031 469060 322 16950849081452914012 7097593 13 18195523924806108039 7164475 11 18264773169168862254 79837 15 17405423300502975664 81228 2 18336546019628254624 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 455.48 8.96 4.15 1 0.64 4.24 0.15 -6.08 -1.41 -0.67 0.44 0.28 0.05 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 972.024 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 251.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 13 7 18 6 17 16 9 12 10 8 2 11 4 15 3 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 1.45 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.42 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 5 -0.62 6 0.1 7 0.1 8 -0.01 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 acceptor 1 3 acceptor 1 5 donor 6 6 9 11 15 17 21 rings 6 7 10 12 16 18 22 rings 6 8 13 14 19 20 23 rings 23 0 0 0 0 0 0 0 1 1