169148 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 8 8 7 7 7 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 11 26 11 10 12 22 9 23 24 12 13 25 12 14 8 9 15 16 10 17 18 11 19 20 21 27 28 29 30 31 32 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 4 7 11 19 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 -1.7663 -3.1854 1.4903 -3.7883 3.136 2.5489 -1.4499 -0.7647 -2.7821 0.5818 -2.6232 2.3856 2.6856 3.5317 -1.6144 -0.7767 -0.6108 -1.4055 -3.1728 0.4343 1.0151 1.4766 -3.8862 -3.4839 3.9304 -1.6635 1.6662 3.339 2.723 4.5502 3.3098 3.4985 -1.8496 -1.5542 1.1966 0.9897 -0.3012 -0.302 1.0647 1.1796 0.2999 1.8974 -1.1084 0.186 -0.338 -1.3605 2.072 0.5599 0.1814 1.7325 0.2155 2.9144 1.9951 1.5147 1.9509 1.0503 -0.9048 -2.7588 -0.7306 -0.9921 0.6583 -1.0055 -2.2394 -1.6896 -0.8139 0.9295 -0.2069 0.1994 -0.9261 1.3355 -0.6223 0.7491 -0.6073 0.6691 -0.0625 0.1362 -2.2984 1.5184 -1.0268 -1.326 1.1754 1.4449 -1.6277 0.2882 1.6707 -1.1716 -0.1255 1.1698 -0.7401 -0.4604 -2.3675 -2.8841 -2.7486 1.3299 0.9038 2.5624 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000294BC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.9808 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10751810 167 18261968396130801293 11471102 22 15984815987851121244 12382932 28 17632004351283671922 12932764 1 18113618988644816541 13296908 3 18343022224176797585 14115302 16 18041272162850351169 14350558 41 18115581544217891890 15375358 24 17845924161063220284 15775835 57 18113621174766891190 18522851 12 18041010543665562777 19107657 162 17988926681957614964 19766037 51 18195832823043515079 20279233 1 17632289073229284700 20645476 183 17894643560029102719 20645477 70 18128811031353311533 20711983 138 17774731856895804037 232386 152 18336535058639450434 23532345 88 17022902316072499886 23598291 2 17531530862773520756 5902787 121 18412537738899706488 81228 2 17701545004334802360 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 256.45 6.79 1.82 1.58 0.31 0.12 -0.57 2.36 0.44 0.77 0.37 -1.84 0.42 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 480.918 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 158.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 30 149 146 145 90 2 34 6 148 5 59 79 84 73 28 24 100 128 50 23 111 72 76 74 131 77 49 29 161 64 114 33 159 7 116 134 53 162 45 36 102 140 152 17 157 52 58 141 150 124 115 65 151 60 22 129 83 125 118 85 113 61 99 127 166 112 139 81 143 94 101 147 92 87 97 39 95 123 71 18 93 56 54 130 78 163 108 38 144 37 9 43 154 70 138 19 133 67 63 42 48 62 13 126 98 122 66 137 104 117 165 160 106 103 89 11 164 44 51 132 69 121 25 20 110 4 156 8 31 88 14 153 27 35 68 158 16 80 120 12 41 91 47 107 142 136 21 135 109 119 40 15 32 10 57 155 82 105 55 3 75 46 96 86 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 10 0.37 11 0.66 12 0.55 13 0.37 14 0.25 2 -0.57 22 0.4 23 0.36 24 0.36 25 0.4 26 0.5 3 -0.82 4 -0.99 5 -0.82 6 -0.7 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 3 1 2 11 anion 4 3 5 6 12 cation 14 1 1 0 0 0 0 0 1 2