21265618 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 35 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 7 9 10 10 12 12 13 13 14 14 14 16 16 16 15 9 11 14 8 11 8 9 10 8 11 17 18 12 13 19 15 22 15 23 16 20 21 24 25 26 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 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 -5.4854 -1.8172 3.6239 0.3812 2.9183 -1.1584 1.3785 0.2228 -2.1211 -1.4854 2.7061 -3.4109 -2.7753 4.9356 -3.738 5.8255 1.1269 1.5075 -0.761 5.3423 4.8814 -4.1491 -3.0152 5.8751 5.4217 6.8385 -1.4378 2.2677 -0.765 1.8484 1.4145 0.157 -0.32 0.6618 0.9995 -1.1608 0.2475 0.5241 -1.636 -0.3913 -0.7936 -1.6159 -1.1094 -0.7505 -1.8348 0.367 0.0193 1.1936 -2.6644 -2.0487 -2.3907 -1.3658 -0.4977 -0.5722 -0.0112 0.8226 -0.2668 0.2951 0.4763 0.5476 -0.2609 0.6146 0.0307 -0.4974 0.3782 -0.4451 -0.1778 -0.4359 -0.2412 1.4753 1.0629 0.2332 -1.4596 -0.9313 0.636 0.5687 -1.096 -0.7632 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01447CD200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.6811 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.375 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11458722 379 18333732403173578690 12032990 46 18342738532959948104 12186901 62 17967523563421733565 12555020 224 18411693318650131567 12670543 26 18334002892372727295 12916754 54 18413110571456909232 12954195 1 18339636729792494533 13288520 33 18413671309918716087 14115302 16 17895197765566207431 14911166 2 18260541260498390331 14993402 34 16877937261364008095 15048467 5 11963378640721587535 17870717 6 18338809913837840718 1813 80 15698010647488737728 18186145 218 17603861234595344800 187816 3 17821444681949223859 19784866 240 18202008732691148739 1986462 14 18409169874775449804 200 152 17988924470091785474 20281475 54 18270967958938815345 20374829 77 18412542106712641251 20645477 70 18342740736774231526 20871999 31 18040990731324441197 21119208 17 17603303764946398662 21267235 1 18335989731058430203 21637258 2 16916776431858271559 221490 88 18263652925554613418 22926399 37 13767923520468455151 2297311 6 18411426093852019814 23402539 116 18409163290611723221 23403322 49 18342177739370460966 23557571 272 18411422782421880133 23559900 14 18409724088950319208 2748010 2 17974275823283900401 2871803 45 18333726939959171898 3004659 81 18260829289700793670 3286 77 17560517417098076065 4214541 1 18337111172741551876 465052 167 18130229388526581335 559249 180 18263076613916060954 76465 3 17916577769342443807 9709674 26 18262803011413703530 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 310.33 11.54 1.88 0.8 8.83 0.42 0.02 -7.3 -3.21 -0.32 -0.09 -0.14 0 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 625.552 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 33 3 44 78 69 13 21 77 87 66 55 50 11 20 38 5 68 32 29 80 34 15 41 88 25 37 42 81 9 84 57 43 72 54 17 6 64 30 82 14 10 23 22 8 2 76 46 85 52 51 49 74 63 18 58 79 36 53 75 31 61 73 19 62 27 35 4 47 83 26 67 71 28 86 56 16 65 39 59 24 40 12 60 70 45 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.11 10 -0.15 11 0.66 12 -0.15 13 -0.15 14 0.28 15 0.11 19 0.15 2 -0.19 22 0.15 23 0.15 3 -0.43 4 -0.57 5 -0.57 6 0.09 7 0.12 8 0.42 9 0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 anion 6 6 9 10 12 13 15 rings 16 0 0 0 0 0 0 0 1 3