52921901 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 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 19 20 20 20 21 21 22 23 23 23 5 6 13 43 24 56 24 6 7 25 9 26 8 27 28 10 29 30 11 31 12 32 33 13 34 14 35 36 15 37 38 39 40 16 41 42 17 44 18 45 21 46 47 20 22 48 49 23 50 51 22 52 53 24 54 55 1 1 1 1 1 1 2 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 1 7 6 25 2 1 6 1 5 9 26 3 1 13 2 15 11 37 2 1 9 6 31 11 34 13 2 1 16 15 44 17 18 45 1 1 21 18 52 22 19 53 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 53 54 55 56 2.9608 0.1333 -0.5304 0.1482 3.3406 1.9304 4.2613 4.0865 0.8775 4.3861 0.6141 4.1674 -0.4718 4.4205 -1.4487 -2.7701 -3.8106 -3.7817 -3.356 -3.1629 -4.8394 -4.659 -1.8502 -0.6457 3.6059 1.5887 4.1076 5.2958 3.0594 4.7537 0.2744 5.4211 3.7376 1.2135 4.8303 3.1387 -1.0011 4.2607 5.4499 3.7469 -1.0371 -1.5918 0.7313 -2.8682 -4.7207 -4.0192 -2.7959 -3.3701 -2.5079 -3.9915 -3.1965 -5.8674 -5.5522 -1.8242 -1.7573 0.2568 -1.7736 -3.1855 2.0626 2.4196 -1.1412 -1.0824 0.0084 1.0736 -1.789 0.5304 -1.6389 1.5979 -2.3833 1.0637 -1.406 -2.061 -2.0632 -1.4101 1.6704 2.7644 -0.353 0.952 3.5219 2.6222 -1.8002 -0.1488 0.4939 -0.3549 1.4578 1.9164 -2.4835 0.1703 -0.3239 -0.945 2.4504 1.9734 -3.057 1.8448 0.7053 0.2327 -1.053 -0.5049 -3.8147 -2.5776 -2.5799 -2.1893 -1.0539 2.1261 0.9828 3.4817 2.3164 -0.6963 1.5704 4.0039 4.3174 1.4808 -2.7305 1.7855 1.1739 -0.9656 -1.5015 -2.0126 -1.6618 -0.5591 -1.2621 0.8385 0.0453 1.9107 0.7711 3.2867 1.4365 1.7325 0.8856 -0.4647 -1.0498 0.0056 -0.5886 -0.8455 -0.1741 -0.0561 -0.6859 -2.4471 -2.6337 -1.6552 -0.59 -0.7756 -1.8414 0.8787 1.0613 0.6304 1.7219 1.8523 0.0862 4.0368 3.3905 3.5207 2.3918 0.8319 1.3464 2.6836 1.1805 -1.2017 -0.7618 -2.0475 -1.0378 -0.0476 1.007 -0.4786 -0.9206 -1.1582 0.5735 1.2389 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0327862D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.9409 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18410022013456322174 11112241 14 17488728103739518385 11725454 13 18201148949269677058 12712778 12 17969208100549425945 12788726 201 18115318915605447632 13034934 17 17987508372303597496 13165053 103 16768206925005472062 13402501 40 18341047509899291573 13617811 41 18042123168557598613 14123250 116 18048613516622383389 14251757 17 18272935994410579953 14251764 3 17988348377712596504 14251764 38 18411141312019776476 14904385 31 17844514716623246432 14931854 50 18261116215122768871 15629462 23 16767907805954753854 161222 619 17629748231203269528 17357779 13 18271260377291801111 20429585 67 17918274255649142153 22121540 332 17762653627687868393 23557571 272 18410022038941289054 23559900 14 18335712598388751182 238 59 17417529121314538132 238918 7 18200861976686731240 3052486 1 18113344110879965940 328310 1195 17917427584398321350 341906 21 18113903788047377710 3493558 16 17902202565036566978 469060 322 17098658714829453563 574716 61 15554449616987622640 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 10.34 4.06 2.53 2.29 1.59 0.77 2.13 0.51 -2.84 0.67 3.83 -0.8 3.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 903.435 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.8 Conformer RMSD 7 2011.04.04 1.4 Diverse Conformer ID List 6 2012.02.08 1 59 185 69 141 24 158 56 263 8 18 193 237 63 208 35 255 164 187 188 260 3 216 108 42 21 197 109 145 128 37 14 38 89 84 226 142 225 75 79 22 234 256 72 11 45 76 229 119 94 83 92 12 205 48 52 6 111 262 195 162 44 171 230 261 246 26 251 88 161 5 80 16 157 214 87 28 239 99 233 27 36 182 68 97 70 81 241 227 204 60 82 129 192 135 30 114 198 40 245 116 95 228 155 165 172 189 211 217 9 125 113 200 2 64 160 133 123 96 175 238 15 244 66 34 176 156 120 74 78 232 20 17 98 210 252 103 46 178 186 140 151 32 41 115 90 130 163 236 118 166 7 196 73 242 126 58 139 33 124 169 50 148 250 235 62 191 107 249 184 67 243 221 55 215 112 10 86 144 47 29 19 258 154 57 247 173 102 49 101 143 220 218 121 219 127 137 209 212 138 39 23 264 147 53 106 222 259 180 104 132 223 190 110 207 153 4 194 248 71 170 159 199 61 65 105 224 202 85 213 136 131 43 174 91 100 150 203 179 31 77 206 51 254 54 167 149 146 231 240 183 122 257 181 117 177 25 168 13 253 201 152 134 93 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.3 11 -0.29 13 0.42 15 0.14 16 -0.29 17 -0.29 18 0.28 19 0.14 2 -0.68 21 -0.29 22 -0.29 23 0.06 24 0.66 25 0.1 26 0.1 3 -0.65 31 0.15 34 0.15 4 -0.57 43 0.4 44 0.15 45 0.15 5 -0.05 52 0.15 53 0.15 56 0.5 6 0.09 7 0.09 9 -0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 4 7 8 10 12 hydrophobe 24 3 2 1 3 3 0 0 1 1