169952 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 8 8 8 7 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 2 -1 4 1 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 11 13 4 4 14 6 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 31 32 33 34 35 14 15 16 17 36 18 37 18 38 39 1 1 1 2 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 1 1 1 1 2 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 -1.4131 -3.5416 -1.7484 -2.8556 3.455 4.7337 2.2022 5.9746 0.9552 7.2056 -0.2913 8.4346 -2.6258 -3.3504 -3.1199 -4.5818 -4.3511 -5.082 3.3166 3.5784 4.5901 4.8989 2.3265 2.08 5.7971 6.1539 1.0801 0.8169 7.4024 7.02 -0.4232 -0.1874 8.6671 8.2815 9.3027 -2.5663 -5.181 -4.7419 -6.041 0.3677 -2.821 -2.0475 -1.8692 -0.0143 0.5461 0.7943 -0.3033 0.1789 0.2615 0.9987 -0.5991 0.5453 -0.5431 1.8385 -0.3364 2.0452 0.9577 -1.0496 -0.0493 0.621 1.5663 1.8254 0.8364 -1.332 -0.3427 0.0973 -0.8464 1.2813 0.3195 1.0765 2.0083 -0.6541 -1.6173 -0.1764 2.6944 -1.1574 3.0525 1.1193 -0.9863 0.4068 -0.5958 -0.0354 -0.3979 0.2315 -0.0534 -0.0518 -0.6867 0.6588 -0.3845 0.4127 -0.3722 0.1029 -0.2319 0.7247 0.39 0.8683 -0.0619 -1.4874 1.3167 -0.1366 -0.4057 1.0355 0.2846 -1.1329 -1.7737 -0.3223 0.3079 1.7377 0.7025 -0.7979 -0.6555 0.7843 0.9281 -0.6076 1.1102 0.5 1.352 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000297E000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.2941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 11671788165356386210 10299344 5 18113339700765996558 10319926 262 18342728655141874720 11089746 13 12535623882697456514 11315181 36 18333449863055378572 11524674 6 17775563139664224630 12091667 2 17775279461485140188 12616971 3 17458069283140295148 13288520 33 17167581591978142141 13668630 136 14634873033444483928 1420 363 15357700773679769488 14251718 22 7853571318946984876 14420673 8 18410577267028815186 14844126 61 18337956813327413715 14933364 13 18413671314736215136 15348495 7 18201151157283287448 15537594 2 17748821900232408458 15716309 27 17821447954909430064 17093844 174 18130780166515863520 17780758 139 18408885139628644929 17844677 252 18411705409072668776 19427546 20 10447931655403929003 20281389 69 13830132776694165034 21150785 3 10809348837146971704 220451 1 18040996220783125826 23035841 295 18333731304431661792 23402539 116 16370721513763428612 23466295 7 14203118018503939321 23522609 53 17823444655220412660 23559900 14 18341887519750912024 351380 3 17313101956309817656 4073 2 18261677060658421490 4214541 1 18410856572604183100 5364581 5 18127962221420306976 559249 180 18333730212739789799 58260988 114 16443929261741805433 5924683 9 18130502054509420263 7226269 152 17917429787479473096 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.84 19 1.95 0.84 44.64 1.12 -0.01 0.36 -5.81 -3.79 -0.08 -0.18 -0.05 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 690.291 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 207.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 265 164 279 204 25 301 127 206 135 275 4 276 177 32 157 299 112 324 148 187 270 320 21 332 56 170 87 307 240 49 272 247 80 222 190 39 147 331 289 226 12 6 191 238 239 288 325 161 309 78 173 43 243 65 17 146 287 230 160 42 76 150 281 274 31 326 73 24 68 64 297 283 260 57 224 105 92 264 330 322 284 233 16 110 156 237 312 111 327 182 236 175 90 304 9 180 33 168 317 225 27 26 88 132 246 36 93 159 229 189 305 37 293 124 60 329 45 114 19 268 298 109 249 263 103 23 15 235 154 198 123 221 255 285 118 306 171 89 40 50 122 79 184 3 41 251 158 113 145 63 262 8 323 62 257 197 121 303 319 2 82 231 174 141 14 258 11 99 248 28 218 140 59 166 188 61 241 179 273 266 34 328 252 192 115 30 232 102 267 94 172 185 261 77 167 98 181 242 47 183 176 208 205 269 178 313 35 18 143 119 152 199 91 202 203 97 44 116 69 10 300 209 46 58 108 302 314 120 201 29 52 95 216 142 86 294 165 125 67 81 5 318 244 286 84 290 101 194 316 71 74 213 153 85 219 195 155 22 48 7 149 207 139 137 212 315 278 134 186 245 96 162 72 193 296 220 308 75 292 223 228 311 214 128 227 51 291 271 55 215 254 104 54 211 169 234 53 131 70 282 310 133 117 100 107 259 200 163 196 217 126 151 256 277 210 20 130 106 138 83 66 253 280 38 144 295 250 129 136 321 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.36 11 0.28 13 0.08 14 0.13 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.52 3 -0.52 36 0.15 37 0.15 38 0.15 39 0.15 4 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 3 5 7 9 hydrophobe 3 6 8 10 hydrophobe 6 13 14 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 1