442416 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 8 8 8 8 8 8 8 8 8 8 8 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 30 31 31 32 32 14 18 14 25 18 23 15 48 19 51 21 52 22 53 24 27 26 54 27 33 59 13 14 16 34 15 20 35 36 17 37 17 24 38 19 39 21 40 25 41 22 42 23 43 26 44 45 46 47 49 50 28 29 30 31 55 32 56 33 57 33 58 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 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 13 16 14 34 2 1 13 12 20 15 35 2 1 14 1 12 2 36 2 1 15 4 13 17 37 1 1 18 1 19 3 39 2 1 19 5 18 21 40 1 1 21 6 22 19 42 2 1 22 7 21 23 43 1 1 23 3 22 26 44 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 57 58 59 -1.0091 -2.6884 0.3187 -5.804 0.8014 3.5282 3.4892 -0.5022 0.2264 0.5104 5.3137 -3.2088 -4.5674 -2.1839 -4.5226 -2.825 -3.5483 -0.0397 1.1821 -4.8426 2.3305 2.5792 1.2708 -1.7678 -3.95 1.4749 0.558 1.8173 3.0028 1.7638 4.1864 2.9474 4.1587 -3.358 -5.3684 -1.9019 -4.177 -3.4296 -0.4589 1.5086 -5.8203 2.1388 3.0503 0.8436 -1.9898 -1.746 -4.1593 -6.4144 2.1782 1.8376 0.5163 3.3497 3.0753 0.3786 3.0365 0.8355 5.1235 2.9197 6.0529 -0.6744 -2.1531 -1.5734 1.4569 -1.6867 -1.9478 -3.4064 2.1693 -2.6233 3.6958 1.3787 0.2723 0.0476 -0.8192 0.9062 1.635 1.9752 -1.6724 -1.4427 -1.3959 -2.3773 -2.3628 -2.5642 2.4589 -2.3502 -2.4369 2.8611 2.4674 2.5302 2.0515 2.1611 1.6824 1.7371 0.3049 0.4124 -0.6959 0.3653 2.8977 -2.6651 -0.3977 -1.6726 -3.3994 -1.4134 -3.5561 3.5238 2.2637 -3.4051 0.7161 -3.1864 -1.4372 -2.6137 -1.9317 -4.254 -2.5322 2.8545 2.0104 2.207 1.3544 1.4768 -1.1897 -0.5431 0.5052 1.4792 -3.1147 -2.0297 0.4657 -0.2968 3.044 -1.6909 1.769 -0.751 -0.052 -0.3901 1.2213 -0.2275 0.8475 -0.8712 -1.7608 0.2222 -1.3803 0.1281 0.8961 -0.8713 -0.0579 2.4025 -0.8007 -0.1198 -0.8232 1.1949 -0.1839 1.834 1.1447 -1.8378 -0.7126 0.6655 2.1094 1.3984 -1.0807 -1.7074 0.6045 -1.7294 0.41 0.6948 -0.727 -1.9501 0.0508 1.6343 2.7775 2.6637 -3.1856 -2.9856 0.2296 4.0001 -1.859 1.7568 -0.7323 2.8697 1.1445 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C03000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.3106 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 96.665 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 17703790314684473151 11578080 2 17460012033970627823 12156800 1 16663494105656564674 12422481 6 18197475395295569592 12633257 1 18199187278896805107 12741549 16 16842193052830679530 13140716 1 18341332176479477119 14178342 30 18341336690522370893 15274700 242 17826757557111964504 15420108 30 17989199373763181175 19319366 153 16880183679932584696 20600515 1 17767123107772459750 20691752 17 18041005046012582365 20764821 26 17896907488740527587 20905425 154 18413107247220709780 23559900 14 17773604823582293519 3411729 13 18343024376166727921 35225 105 17319839952406376250 392239 28 18114451293277421098 5104073 3 18270979972811649427 59755656 215 18341331201395320045 6287921 2 18273218590553311079 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 614.56 9.44 4.76 2.18 5.98 0.34 0.25 -2.66 3.36 -3.17 -0.16 -1.49 1.15 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1319.132 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 334.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 244 20 68 279 193 307 188 151 148 146 29 230 208 277 289 142 215 56 241 205 127 30 170 312 207 322 234 321 187 238 15 57 214 199 216 191 135 134 70 52 316 297 19 17 77 99 154 66 271 246 268 14 116 209 225 186 139 37 177 176 112 22 168 100 85 299 257 61 247 35 49 65 239 129 285 273 34 159 165 282 39 108 260 305 145 195 200 23 144 121 318 103 48 93 283 136 222 122 2 64 226 324 198 156 6 197 270 298 224 275 131 311 252 92 123 84 223 304 80 255 218 26 97 157 126 162 4 88 76 16 201 301 190 27 149 115 130 240 203 284 75 166 54 62 232 78 265 262 143 114 133 9 105 213 315 306 229 171 317 83 46 182 110 276 31 320 210 274 294 153 50 280 128 41 192 28 74 291 194 236 217 309 290 163 125 58 251 292 118 323 71 313 266 219 109 250 51 87 43 82 5 24 175 245 160 181 173 12 40 158 94 111 243 253 169 286 59 256 42 60 196 155 211 249 272 38 67 228 204 137 98 138 161 263 53 242 141 107 227 189 179 81 91 288 233 258 147 117 104 319 185 278 300 119 95 295 132 237 106 314 96 220 267 86 73 184 167 164 124 269 25 55 259 206 296 10 113 178 172 8 45 150 7 21 308 303 11 89 102 221 32 231 302 261 13 212 72 90 69 264 18 140 47 287 33 79 325 202 293 254 3 281 152 36 120 63 183 310 174 180 101 235 44 248 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.56 10 -0.57 11 -0.53 12 0.14 13 0.14 14 0.56 15 0.42 16 -0.28 17 -0.29 18 0.56 19 0.28 2 -0.36 20 -0.29 21 0.28 22 0.28 23 0.28 24 0.42 25 -0.07 26 0.28 27 0.63 28 0.09 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 0.08 38 0.15 4 -0.68 41 0.15 47 0.15 48 0.4 5 -0.68 51 0.4 52 0.4 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.68 7 -0.68 8 -0.43 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 19 1 1 acceptor 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 9 acceptor 1 9 donor 5 12 13 15 16 17 rings 6 2 12 13 14 20 25 rings 6 28 29 30 31 32 33 rings 6 3 18 19 21 22 23 rings 33 9 9 0 0 0 0 0 1 3