454 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 3 4 10 11 5 12 13 6 14 15 7 16 17 8 18 19 9 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 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 4.0917 -1.108 0.0655 -2.448 1.4322 -3.6226 2.6042 -4.956 3.941 -1.0308 -1.0554 -0.0294 0.0156 -2.5073 -2.5131 1.5017 1.5073 -3.577 -3.5581 2.5427 2.5905 -5.0465 -5.7815 -5.0665 4.8173 -1.0335 -0.384 0.5983 0.3545 -0.0888 -0.6234 0.8862 0.107 0.1836 -1.0428 -1.0203 1.2743 1.2224 0.9783 1.0271 -0.6819 -0.8015 -1.2825 -1.2602 1.4975 1.5562 0.7494 -0.6113 0.7308 0.8541 -0.0155 -0.0019 0.0052 -0.0288 0.0633 -0.0032 -0.003 0.0045 -0.0206 -0.8751 0.8898 0.8641 -0.8958 -0.929 0.8353 0.984 -0.7681 -0.8779 0.8867 -0.9097 0.8631 0.8863 0.0215 -0.8882 -0.0458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000001C600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -2.225 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.31 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 9295291642288958373 11987891 38 18411984667170794119 12932764 1 16009295621509977001 14123238 8 10519984868174236201 14325111 11 18410575106143203136 17834076 25 13623527957069869389 190213 19 18260266369089281545 20645477 70 18409730625980344398 20719005 15 18410575089242895811 20828058 21 15502372326938385575 21119208 17 17894630361647024661 22485316 2 18343298197247622062 23402539 116 17275098419375347725 42 15 18413671305170009598 42788 4 18410292519012698861 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 179.35 9.91 0.9 0.61 2.7 0.03 0 1.08 -0.06 -0.41 0 0.04 -0.01 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 315.988 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 117.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 104 10 105 78 118 4 96 24 114 58 2 116 46 17 85 21 117 35 68 111 70 82 19 106 9 108 50 100 45 3 119 25 115 59 81 76 23 63 107 8 101 91 11 33 49 94 110 26 89 7 56 98 65 103 88 112 14 18 32 77 86 99 66 13 109 84 41 73 62 97 64 113 95 54 60 71 102 20 79 90 51 36 12 87 48 34 29 61 38 43 27 39 72 80 44 57 52 31 92 69 47 42 75 40 83 53 93 16 22 30 6 37 28 5 55 67 15 74 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.57 25 0.06 7 0.06 9 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 8 hydrophobe 3 2 4 6 hydrophobe 3 3 5 7 hydrophobe 9 0 0 0 0 0 0 0 1 2