3026 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 8 8 8 8 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 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 17 17 18 18 19 19 20 9 15 10 16 15 16 7 9 21 22 8 10 23 24 13 25 26 14 27 28 29 30 31 32 12 15 17 16 18 33 34 35 36 37 38 19 39 20 40 20 41 42 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 30 31 32 33 34 35 36 37 38 39 40 41 42 0.2543 0.2442 -0.1816 -0.1826 2.1854 2.1843 2.4625 2.4621 1.4968 1.4956 -1.7577 -1.7581 3.1887 3.1885 -0.4889 -0.5133 -2.9656 -2.9664 -4.1739 -4.1742 3.1228 1.5456 3.1214 1.544 3.0723 1.5252 3.0721 1.525 1.3201 2.1267 1.3134 2.1211 2.5926 3.3778 4.1518 2.5921 3.378 4.1514 -2.9789 -2.9811 -5.1143 -5.115 -1.3257 1.3244 0.391 -0.3919 -2.74 2.741 -2.4224 2.4249 -1.5804 1.5808 -0.1464 0.1466 -3.566 3.5692 -0.3086 0.3055 -0.2931 0.2925 -0.1471 0.1458 -2.9728 -3.6293 2.9735 3.6298 -1.5148 -2.2309 1.5174 2.2336 -1.8455 -0.6847 1.8431 0.6824 -4.4836 -3.3167 -3.766 4.4867 3.3209 3.769 -0.5228 0.5219 -0.2616 0.2597 0.9179 -0.9152 2.3883 -2.3887 0.8527 -0.857 -0.614 0.6099 1.5585 -1.5614 0.6819 -0.682 -1.304 1.2986 1.4356 -1.4225 1.364 -1.3636 0.6822 -0.6815 1.3705 0.9079 -1.3756 -0.9126 -0.6894 -1.1469 0.686 1.1434 2.6072 1.5183 -2.6095 -1.5189 -1.2749 -2.3529 -0.8237 1.269 2.3476 0.8177 2.4263 -2.4261 1.2132 -1.2121 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000BD200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.0205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12788726 201 17327174347603291006 1813 80 18057047895572372918 22182313 1 17313101973806230315 23419403 2 17606088772291691054 23526113 38 17678203575220259198 23557571 272 17612293170542497010 23559900 14 17603876623357841117 2748010 2 16950280707166598999 394222 165 17703522089338725244 4663303 62 18187082853943851139 7364860 26 18187082854065176941 81228 2 17398942778725757096 84936 31 18339912792529864562 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.11 6.2 3.8 2.16 4.55 0.01 0 0 0.01 -7.98 0 -0.17 0 1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 781.275 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 4 15 49 36 27 43 14 16 39 59 57 26 11 60 58 25 32 50 23 3 51 13 2 30 9 66 54 19 70 42 38 63 22 24 45 29 41 64 6 61 67 44 68 31 53 46 48 10 40 47 17 28 35 69 56 62 20 21 34 52 12 37 33 5 8 55 18 65 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 10 0.28 11 0.09 12 0.09 15 0.63 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 3 -0.57 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 13 hydrophobe 1 14 hydrophobe 1 3 acceptor 1 4 acceptor 6 11 12 17 18 19 20 rings 20 0 0 0 0 0 0 0 1 1