6443774 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 8 8 8 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 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 17 17 17 12 14 16 5 6 18 19 7 20 21 9 10 8 22 11 12 23 24 25 14 26 27 28 29 13 15 30 31 16 32 17 33 34 35 2 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 4 9 10 26 14 2 1 7 5 22 8 11 12 1 1 13 12 30 15 32 16 2 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 1.3385 -1.4209 4.0778 -3.6541 -2.645 -3.3844 -1.2424 -0.1598 -4.0419 -2.6556 -0.1296 1.1225 2.1138 -2.4425 3.2801 4.2775 5.5659 -3.6577 -4.6674 -2.7062 -2.9511 -1.1437 -3.5121 -5.0738 -4.069 -2.15 -0.2302 -0.9252 0.8085 1.8624 -3.238 3.5455 6.3587 5.8238 5.4696 1.8958 -3.3429 -1.2888 0.9925 2.0213 -0.4308 1.7791 1.5225 -0.8369 -1.3308 1.5035 1.3309 0.416 -2.7292 0.181 -0.7367 -0.9463 1.0278 1.2843 2.0458 3.017 1.8023 -1.6294 -1.1534 0.0142 -1.0393 0.4793 2.1072 1.9244 -0.0662 -3.1873 0.6436 -0.3609 -2.009 -0.6447 1.4827 0.5593 -1.3024 0.4621 -0.0662 0.0183 0.4204 -0.3372 -1.2761 0.7025 -1.8355 0.4149 -0.2171 0.2717 0.3961 -0.2226 0.529 1.5602 0.1582 -1.1579 0.278 1.505 -1.8115 -1.0937 -1.9664 1.6183 -2.2084 -2.2799 -2.214 -1.1541 -0.3359 1.34 0.0567 0.5089 1.5756 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006252FE00000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 31.7367 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.453 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10803635 8 17968086474177221116 11045977 3 18201994418140262008 11458722 379 18408322164047909707 11715629 250 9150908186466756969 12006461 19 18412545439649545448 12555020 224 18336536188548399215 12596602 18 14548726322893272862 12633257 1 17988378030256362089 12757275 245 18409451375268782576 12990986 174 18265052603699094954 14916288 52 18121786294276084339 15880784 105 16559026082665192374 167882 2 17397255041732027997 17804303 29 18411986866394360369 17834074 16 18411420596594476690 18186145 218 14273751654662956460 20403669 9 18341897406575625742 21069387 34 18058159704302869015 21079973 296 18412824673233316632 21403212 168 18129392493201484377 21634736 98 17968946421367184372 232386 152 18339934791489738773 23402539 116 16443631182226627900 23559900 14 18340197608902039024 4325135 7 18333733537994380692 568465 68 17418098732150305904 574716 61 16951427557581196422 57583515 52 18408603651846043242 602551 16 18409163290922978938 7062679 117 18409172112880665876 8809292 202 18413392037975404673 9709674 26 18269267036010047265 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.24 9.46 2.96 1.2 10.4 1.83 0.38 4.61 0.36 -2.3 -0.41 0.03 -0.27 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 645.728 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 199.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 125 150 163 25 257 200 54 233 122 67 254 28 222 62 69 214 223 198 185 37 36 112 32 171 6 115 250 209 144 261 94 17 177 206 148 210 58 229 44 48 9 170 194 90 96 98 56 105 100 216 45 262 79 217 82 246 215 243 123 10 111 241 46 153 38 97 104 19 218 175 88 3 228 33 248 136 183 73 128 7 109 234 227 70 66 204 259 165 1 264 27 72 86 145 143 237 83 256 107 267 26 39 211 239 253 75 51 149 118 2 40 53 117 245 252 174 24 134 78 188 30 133 64 5 212 265 247 142 21 151 154 14 99 187 71 167 251 85 236 208 87 258 157 207 147 197 20 57 195 95 158 77 76 101 199 164 168 68 141 249 16 126 161 93 224 106 91 8 205 65 260 124 225 173 263 140 92 52 43 172 130 242 162 139 15 84 80 49 31 184 110 50 255 35 156 55 108 41 29 114 159 132 176 190 63 135 60 202 230 232 116 131 22 11 152 12 191 18 146 34 213 181 238 59 192 186 129 103 102 74 13 119 166 42 244 138 201 169 203 219 220 47 196 226 221 179 23 120 235 121 137 160 61 231 81 180 266 155 193 89 189 178 240 113 268 182 127 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.57 10 -0.14 11 0.14 12 0.54 13 -0.14 14 0.5 15 -0.14 16 0.49 17 0.06 2 -0.57 22 0.15 26 0.15 3 -0.57 30 0.15 31 0.06 32 0.15 4 0.14 5 0.14 6 -0.28 7 -0.29 8 -0.12 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 4 4 5 6 7 hydrophobe 17 0 0 0 3 3 0 0 1 6