23724727 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 43 44 45 46 47 48 49 50 51 52 8 8 8 8 6 6 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 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 4 11 13 41 13 43 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 14 36 15 37 16 38 39 17 40 18 42 19 44 45 20 46 21 47 22 48 49 50 51 52 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 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 11 1 13 9 35 2 1 12 10 36 14 15 37 1 1 16 15 40 17 18 42 1 1 19 18 46 20 21 47 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 43 44 45 46 47 48 49 50 51 52 4.4825 5.8414 5.7468 3.7647 1.1179 0.2107 2.4561 -1.1158 3.3946 -2.0581 4.7437 -3.3586 5.4932 -4.4649 -4.646 -4.9371 -4.2193 -2.9571 -3.1292 -2.9178 -2.4815 -0.9663 1.3105 0.5968 0.0136 0.7226 2.9417 2.2548 -1.6068 -0.9124 2.8805 3.5712 -1.5669 -2.2439 5.3879 -3.3894 -5.3237 -3.7958 -5.5062 -5.84 6.3201 -4.5909 4.5335 -2.5717 -2.1853 -3.4208 -3.0441 -2.8805 -2.9122 -0.6771 -0.5253 -0.5284 1.5031 -1.6583 -0.5713 2.4946 -1.0835 -1.6526 -0.5599 -2.1529 -0.0619 -2.7025 0.4361 -3.2111 -0.6191 -2.4978 -1.0205 -0.3106 0.6587 1.2976 2.7805 3.438 2.773 2.7203 -1.8627 -0.2685 -0.8769 -2.476 -1.3659 0.2481 -1.3375 -2.9391 0.714 -0.8872 -3.528 -1.9351 0.802 -4.2774 -3.0364 -0.5787 -0.8744 -0.6338 -2.3566 1.0327 3.0661 0.8044 1.1408 3.3542 4.5172 3.3585 1.7745 2.2796 2.1105 3.7227 0.2709 -0.6547 1.3395 -0.5104 -0.5882 0.5049 -0.0544 -0.0732 -1.1569 1.0017 -0.6374 0.4487 0.1443 0.1847 0.3867 -0.9058 -1.4945 -0.9941 -0.8306 0.3194 1.5916 1.7078 -1.3361 -1.106 1.2547 1.0172 0.5084 0.6591 -0.6152 -0.8117 -1.7361 -1.8589 1.5319 1.7623 -1.4446 0.2316 -0.2128 0.9093 1.0519 -1.4231 -0.1593 -2.4482 -0.6772 -0.1028 -1.7591 -1.7074 0.3368 2.4295 1.7128 2.6673 0.9119 1.6516 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016A02B700000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.3556 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.355 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18335136471591352716 10669705 162 17700143102189267350 14251740 79 18334579044549142795 14251757 5 18334856164487473003 14251764 38 18412548699883092756 14931854 50 18267286661508828405 17844677 252 18334017228678434806 20765182 40 18411128143333477426 329604 57 18342457066668546180 373842 8 18268702986999445744 445580 125 18266747883040679894 469060 322 17750539363470578017 5283173 99 18410856516964819518 6299153 45 17896872158777907346 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 429.27 13.88 4.41 1.36 19.16 1.64 0.19 -2.05 -1.8 -5.67 1.48 -0.59 0.71 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 809.227 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 264 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 5 115 242 46 220 10 4 165 9 238 118 178 223 233 22 112 163 224 228 97 99 137 239 48 64 31 148 76 90 226 62 29 38 130 244 54 61 171 102 227 114 14 109 173 159 121 167 182 73 24 132 222 126 190 75 51 119 80 79 19 157 128 43 56 231 149 36 72 205 27 143 150 106 200 83 13 86 87 57 45 23 217 170 108 6 98 92 147 93 183 191 74 144 189 141 177 123 17 28 161 196 185 127 125 59 120 243 44 40 69 11 25 7 39 78 37 240 81 110 215 195 47 203 194 202 111 89 42 135 8 3 100 96 193 245 122 52 204 101 207 35 164 221 209 26 162 77 197 129 105 186 175 53 145 216 169 18 15 146 131 154 66 211 133 34 139 41 219 237 12 140 50 192 49 70 168 152 151 201 166 212 176 188 172 181 158 71 198 88 138 2 184 160 225 174 229 33 214 103 65 107 67 94 208 63 68 85 16 232 55 180 210 21 30 32 95 117 84 113 241 91 218 230 1 20 124 136 116 153 187 82 234 179 155 58 134 104 235 236 206 142 199 60 213 156 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.28 10 0.14 11 0.34 12 -0.29 13 0.66 14 -0.29 15 0.28 16 -0.29 17 -0.29 18 0.28 19 -0.29 2 -0.65 20 -0.29 21 0.14 3 -0.57 36 0.15 37 0.15 4 -0.4 40 0.15 41 0.5 42 0.15 43 0.4 46 0.15 47 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 13 anion 22 1 1 0 3 3 0 0 1 1