3080689 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 16 8 8 7 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 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 7 8 10 26 10 6 21 22 6 7 12 13 10 14 15 16 9 17 18 11 19 20 23 24 25 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 5 10 14 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 -1.2705 1.2388 3.1126 3.3467 1.2542 2.0045 -0.1405 -2.7282 -3.8884 2.1959 -5.125 1.1719 1.8451 1.4966 -0.068 -0.5758 -2.4797 -3.0079 -3.6151 -4.1387 3.8221 3.2716 -4.9267 -5.9484 -5.4521 1.3746 0.7263 -1.7631 -1.2851 1.0554 1.3627 0.5017 0.8625 0.1289 -0.0869 -0.9159 -0.5866 2.3908 1.4257 0.4792 -0.1121 1.5639 -0.8122 0.8634 -0.82 0.8497 0.5338 2.0147 -1.5407 -0.7369 0.1353 -2.6787 0.5005 0.4478 -0.7349 0.7029 -0.5286 0.4977 -0.916 -0.3851 0.5801 -0.0116 -0.1528 -0.1501 -1.4531 1.467 -1.4095 -1.6361 -0.887 -1.1478 1.3488 1.093 1.4387 1.0398 -0.6517 0.5524 -0.908 0.1229 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F01F100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.8877 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11987891 27 18202278143853551637 12932764 1 17632285787843476045 14251710 61 18341056220430474231 14251717 144 18335420192503578107 14252887 29 18334296474213405201 14350558 41 18334862727270912101 15757776 16 18113617846098950954 15775835 57 17846497075445964531 177051 138 18272091582729288317 17834074 16 18260833752219404227 20201158 50 18040156218978309891 20279233 1 17749108907037149953 20645477 70 18413102836632162127 20871998 22 18260545584976680084 22485316 2 18272366499628574029 23048698 100 17917996079164986889 23380061 451 17918274259632977057 23557571 272 16370994187851022596 581208 293 18335420192208198481 94968 8 18334299738272615862 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 213.5 8.04 1.46 0.9 9.28 0.32 -0.03 1.93 0.43 -1.22 -0.07 -0.12 -0.1 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 379.206 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 139.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 30 145 215 4 184 59 7 192 47 164 210 49 174 88 106 188 48 194 100 119 18 129 26 214 125 39 163 158 208 43 203 8 207 136 206 40 95 23 20 149 127 77 166 52 51 132 104 182 141 175 15 10 114 190 70 161 148 92 105 216 46 36 13 69 58 147 212 103 187 213 1 198 117 183 169 17 42 160 3 66 11 143 180 170 14 32 56 6 61 142 171 196 138 19 172 76 68 200 44 87 157 162 108 165 54 109 139 31 201 57 33 191 199 122 151 150 146 93 21 102 5 97 133 12 37 178 134 155 211 81 204 156 101 79 113 195 167 28 177 53 96 152 185 16 22 154 45 159 168 189 186 71 86 89 35 84 62 74 34 126 173 107 111 124 24 205 64 27 121 38 50 179 67 90 98 73 41 99 181 140 112 137 80 94 29 9 209 120 202 25 128 72 85 82 193 55 65 63 115 110 130 91 78 176 83 123 116 144 60 135 131 197 75 118 153 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 11 1 -0.46 10 0.66 2 -0.65 21 0.36 22 0.36 26 0.5 3 -0.57 4 -0.99 6 0.33 7 0.23 8 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 10 anion 5 1 5 7 8 9 hydrophobe 11 1 1 0 0 0 0 0 1 1