20140 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 8 7 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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 8 26 27 4 5 7 11 6 8 12 9 13 14 10 15 16 17 18 19 20 21 22 23 24 25 2 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 3 4 5 7 11 3 1 4 3 6 8 12 3 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 1.3989 1.3822 -1.0704 0.4749 -1.6868 0.9032 -1.7491 1.1334 -3.1918 2.4056 -1.2597 0.8331 -1.4864 -1.2294 0.6235 0.3997 -1.8076 -1.2106 -2.7701 -3.734 -3.5498 -3.4479 2.7315 2.6574 2.9793 1.1468 1.8116 1.335 1.7941 -0.1481 -0.3392 0.38 -1.4568 -1.4475 0.997 0.6019 -1.7163 0.6059 -0.6236 -0.313 1.3381 -1.2073 -2.3955 -2.1833 -1.8981 -1.2527 -0.3427 1.0865 1.2466 -1.9725 -2.5553 -0.8485 1.5094 2.7071 -1.0367 1.2114 0.5689 0.475 -0.745 -0.4958 1.024 0.1144 -0.6605 -0.4558 1.3459 1.475 -1.5695 -1.0136 -1.5254 -0.243 0.2157 1.8645 1.3689 -0.5579 -1.5748 0.186 0.5574 -1.1127 -0.7934 2.1568 1.1048 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004EAC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.1288 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 14401303786223249865 137420 1 13995376944027721442 14128692 85 17560501929145501807 14648413 74 18041570220680104109 16945 1 18042981864840192726 18380122 1 17974859667926468083 20711978 78 17987262038728560875 20711985 344 17406572307138671998 21040471 1 18192708066805466192 230 275 17968078812356666949 23211744 41 18045777059578801609 2748010 2 18261397796914595603 29004967 10 18271251495442221450 5084963 1 18118132599856323656 81228 2 17621332242696287202 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 194.94 3.58 1.9 1.12 1.84 0.09 -0.11 -0.39 0.92 -1.07 -0.24 0.08 0.14 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 358.682 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 123.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 52 63 29 51 50 45 60 61 43 22 36 67 37 17 46 27 54 55 26 66 31 21 58 41 32 49 2 56 30 13 23 40 42 16 34 35 47 38 5 39 65 64 62 10 6 9 7 15 14 48 57 4 28 33 3 19 59 44 18 20 24 53 12 25 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.57 2 -0.8 26 0.37 27 0.37 4 0.06 8 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 10 hydrophobe 1 2 donor 1 7 hydrophobe 1 9 hydrophobe 4 3 4 5 6 hydrophobe 10 2 0 2 0 0 0 0 1 2