69119617 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 8 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 8 33 9 32 15 35 17 36 6 7 18 8 10 11 9 19 20 21 22 12 23 24 25 26 27 28 29 13 14 15 30 16 31 17 17 34 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 1 1 1 2 1 2 1 1 9 2 7 12 23 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 5.2849 -0.184 -3.0799 -4.4274 1.6714 2.851 1.3512 4.0304 0.1162 3.152 2.5304 -1.0976 -1.5404 -1.7732 -2.6588 -2.8917 -3.3345 0.8825 2.1557 1.1688 4.0428 3.9971 0.3225 3.992 2.2877 3.3988 3.2861 1.562 2.5443 -1.0271 -1.4397 0.5987 5.9755 -3.4086 -2.4918 -4.7634 -0.4074 2.9195 -1.2549 -1.4869 0.0237 -0.722 1.0913 0.2637 1.871 -1.849 -1.3273 0.9741 0.2635 0.857 -0.5643 0.0294 -0.6813 -0.615 1.832 0.749 0.9314 0.8783 2.3439 -2.4711 -2.5135 -1.4464 -2.0777 -1.8419 -0.5988 0.3583 1.4039 3.494 0.2758 -0.0528 -1.0532 -1.4432 0.0218 -0.8144 -1.8999 0.52 0.5694 0.1118 -0.3618 0.0265 0.1058 1.1106 -1.2617 0.213 -0.9027 1.4276 -0.8037 1.5266 0.411 0.6621 -0.4297 -1.3844 0.897 -0.8794 1.0742 0.7822 1.23 2.1 -1.5266 -1.2677 -2.0788 -1.856 2.3054 -0.8694 -0.0214 2.479 -2.6477 1.4317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041EAE8100000006 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 39.9008 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 15554440777955665030 10618630 7 18335425625447206114 11578080 2 18058426820877920633 12251169 10 17203613691826768297 12363563 72 18259983768883841562 12553582 1 18411693296773893926 12633257 1 15698004063024401931 13583140 156 14907891644028280863 14123260 362 8070023389165889794 14251764 38 13623825985067324622 14252887 29 18272100391612481154 15375462 189 18272650164569100960 15534591 1 12107779667091414669 17834072 14 16081370769717528068 1813 80 18339377317339928245 18186145 218 11386373646671929150 19107657 47 11887677243030411614 19107657 9 9006771033738290602 19433438 38 16732698354887274266 200 152 18040714762279376538 20291156 8 18413107268605797131 20361792 2 18408604768590359229 20442098 301 17846218821684364878 20645477 70 18264481970206787007 20671657 53 18187365449738532825 21524375 3 8574713502802404297 21650355 55 16917347069581255641 21731516 1 18336829697485097506 22445834 79 17989213654756182635 232386 152 17489030473700137245 23402539 116 18260266318177330568 23559900 14 16370995296812466512 25 1 9007065647072713720 27216 239 12823285810757489299 4028521 119 11530481155336054415 4072396 5 17417551176367326835 5262128 65 14852184900403045734 81228 2 18117274748806488684 83771 10 18410577300913949392 9882013 296 18131349700643606410 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 321.39 8.19 1.99 1.39 4.64 0.86 -0.09 -4.42 0.86 -0.06 -0.32 -0.87 -0.33 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 655.26 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 188.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 6 168 200 10 267 3 57 191 111 292 190 277 304 179 258 7 210 44 78 107 262 69 236 171 25 52 295 142 2 127 314 103 296 136 241 55 24 159 218 30 252 173 298 318 4 301 151 264 170 43 80 309 100 167 62 141 300 54 133 248 266 290 113 1 293 28 32 112 58 260 5 308 253 249 284 88 12 213 176 60 48 175 135 194 154 134 237 84 21 87 198 39 27 282 19 158 75 97 286 50 110 184 223 261 219 162 152 247 125 174 26 226 228 22 217 232 238 71 278 177 33 116 270 294 120 41 91 70 288 215 205 155 235 268 251 92 146 42 211 130 230 221 150 239 108 49 233 14 212 104 160 231 306 29 169 316 145 73 281 310 208 240 273 131 56 148 20 23 307 274 59 126 122 201 137 79 35 82 285 204 271 74 303 99 193 153 275 13 188 220 31 287 256 117 172 18 202 51 276 206 291 272 245 46 225 186 115 65 265 132 157 121 106 195 283 242 38 185 313 61 180 163 280 164 140 192 72 255 139 89 47 214 182 203 196 227 317 312 244 109 246 143 118 40 161 311 259 124 187 63 224 128 216 149 81 229 11 138 279 250 315 299 181 234 199 8 197 305 263 207 156 209 183 222 66 319 257 37 129 76 64 147 83 165 166 95 94 68 114 243 189 77 144 302 15 85 9 96 105 17 123 45 254 269 93 16 102 289 36 119 178 98 101 90 86 34 297 67 53 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.68 12 -0.14 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 18 0.36 2 -0.68 3 -0.53 30 0.15 31 0.15 32 0.4 33 0.4 34 0.15 35 0.45 36 0.45 4 -0.53 5 -0.9 6 0.27 7 0.27 8 0.28 9 0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 3 6 10 11 hydrophobe 6 12 13 14 15 16 17 rings 17 1 0 1 0 0 0 0 1 10