53316017 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 53 54 55 56 57 58 59 60 61 62 63 64 65 17 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 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 2 3 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 16 16 16 17 17 18 18 19 19 19 20 20 20 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 34 35 36 37 39 39 40 40 40 28 38 38 38 21 40 21 34 39 35 39 13 15 16 12 15 15 20 44 14 17 41 14 19 21 18 42 43 23 24 25 26 45 46 47 22 48 49 27 30 28 50 29 51 31 52 32 53 34 54 36 36 55 37 56 33 57 33 58 38 35 37 59 60 61 62 63 64 65 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 12 10 14 17 41 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 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 53 54 55 56 57 58 59 60 61 62 63 64 65 -0.171 5.0471 3.8451 3.984 -5.8783 -5.3969 3.5881 5.5352 -1.6235 -1.8661 -0.023 -3.1327 -2.9506 -3.6914 -1.2084 -0.7034 -2.9924 0.4836 -3.4851 0.4929 -5.0812 1.8605 -1.7867 -4.0693 1.7716 0.2969 1.9917 -1.6579 -3.9405 2.9966 2.8728 1.3982 2.6862 3.2669 4.3788 -2.7349 4.2768 3.8637 5.0268 -7.2702 -3.8376 -0.4061 -1.1494 0.4221 -3.0276 -3.2944 -4.5685 0.5467 -0.1391 -0.9437 -5.0131 1.9357 -0.6991 1.1256 -4.7787 2.8915 3.8674 1.2428 -2.6491 5.1553 5.4474 5.3552 -7.656 -7.4274 -7.8042 -2.5964 1.6747 0.2534 2.3141 0.2397 1.1044 -2.4471 -1.8917 1.7622 -0.5626 0.6019 -0.6234 1.8527 0.727 0.5616 2.9051 -1.5708 2.5507 3.2271 -0.5408 0.7237 -0.8899 -1.6414 -2.3694 2.6329 2.1392 -1.5301 -2.5107 -3.2384 -0.566 2.3031 1.8097 1.8915 -1.828 -1.511 -3.3093 -0.8787 1.5404 -2.4837 0.1741 -1.0825 3.235 3.795 1.4842 3.6072 3.9269 3.2379 -0.3143 -1.4345 -1.0144 -2.3309 2.959 2.0748 -1.7873 -3.8609 -0.0648 2.3734 1.4902 -3.9912 -0.63 -1.9443 -3.5284 1.1748 -0.4946 -0.228 -2.9621 -1.675 -2.7987 -3.4608 0.9548 -1.1381 -0.3258 0.981 1.0398 1.6173 2.3503 0.864 0.5598 0.4638 1.6497 0.9362 -0.3184 0.0841 0.2272 3.0302 -0.0272 2.5121 -1.0165 -0.7037 0.6134 -1.2357 1.2774 -2.0999 -1.7872 3.2746 -0.1767 -2.0259 -1.4964 0.8429 1.5892 -2.4852 2.8112 -2.3416 -0.2317 0.6272 1.5704 1.9396 0.4814 2.5719 -0.6919 1.0483 0.077 4.1023 2.9643 -0.7396 -0.167 1.6369 -1.6652 0.6777 -2.0864 4.2337 0.2549 -3.0529 -3.3273 3.3956 -1.0882 -0.2772 0.41 -0.2245 1.4923 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D89B100000030 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.6079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 12245959837730183066 11285246 1 17188420897878701342 11445158 3 17313371310931420347 11513181 2 18342166817653729962 12156800 1 17988919020216150094 12422481 6 18343867706534028603 13165054 342 17702369836288280538 133893 2 17531515577322498304 13751561 76 16200436866446063854 14705955 166 16414637029851505072 15001296 14 18341618160676074324 15444296 7 18409727348334358526 16090146 7 18127978503836108905 20511986 3 18333449841892135940 20764821 26 18059292166851149007 21033648 29 17629454446754485889 21781051 124 18272376417088472987 22121540 332 12977241413058793797 22223350 30 17131845316977344847 23559900 14 17202778105934414037 24941158 1 16443334399854346022 340366 18 18340757196407198747 463206 1 18336546130727445322 469060 322 17897700129783182546 474144 1 18408324406068272318 5081480 168 16877933919468164350 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 764.81 11.98 4.24 3.44 6.12 1.39 -0.47 2.64 0.64 1.58 -2.56 -5.03 0.12 -3.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1668.135 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 418.5 Conformer RMSD 7 2011.06.29 1.2 Diverse Conformer ID List 6 2012.02.08 48 240 125 163 188 131 140 260 14 263 179 265 246 1 15 239 254 259 43 28 133 38 17 268 124 184 101 203 219 65 210 64 216 159 198 92 190 228 105 93 223 121 264 120 75 199 217 195 30 169 31 255 158 256 99 237 229 84 194 138 106 189 242 47 252 269 221 180 122 222 175 215 165 244 23 200 27 241 100 80 141 22 123 208 201 249 113 68 212 154 257 87 236 181 248 89 85 42 148 34 71 112 115 82 6 81 231 225 52 70 218 135 176 12 114 53 5 107 238 161 118 132 57 67 69 205 262 182 196 204 149 156 185 116 162 197 220 213 25 183 32 8 247 151 207 61 167 104 253 9 55 39 145 142 49 74 137 35 153 160 147 19 187 77 172 155 178 157 95 134 143 119 60 235 51 10 186 59 144 44 192 41 45 243 54 193 21 128 227 202 230 97 109 251 103 266 98 90 171 166 250 16 2 146 232 191 108 11 76 20 111 63 170 234 4 206 233 209 224 177 173 117 78 50 168 127 13 7 102 150 258 261 226 3 136 94 174 267 56 36 214 58 129 26 110 88 245 86 40 126 66 18 72 79 46 83 73 152 62 24 130 139 211 29 37 96 33 164 91 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.18 10 -0.7 11 -0.82 12 0.53 13 -0.04 14 -0.12 15 0.55 16 0.51 17 -0.14 18 -0.14 19 0.14 2 -0.34 20 0.51 21 0.71 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 0.08 35 0.08 36 -0.15 37 -0.15 38 1.16 39 0.56 4 -0.34 40 0.28 44 0.4 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.36 8 -0.36 9 -0.52 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 9 10 11 15 cation 5 7 8 34 35 39 rings 6 17 23 24 28 29 36 rings 6 18 25 26 31 32 33 rings 6 22 27 30 34 35 37 rings 6 9 10 12 13 14 15 rings 40 1 0 1 0 0 0 0 1 2