53364516 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 8 7 7 7 7 6 6 6 6 6 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 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 31 32 12 6 10 12 4 12 16 5 19 7 11 33 8 34 35 9 36 37 10 38 39 40 41 13 42 43 14 15 17 44 18 45 19 46 20 47 20 48 21 49 22 23 24 50 25 51 26 27 26 52 53 28 29 30 54 31 55 32 56 32 57 58 2 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 6 2 7 11 33 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -2.081 -3.6657 -1.339 -1.5435 -0.361 -4.1444 -5.1865 -6.3078 -5.735 -4.7115 -4.6759 -2.3806 -3.5552 -3.0066 -3.0635 0.0117 -1.966 -2.0229 0.6014 -1.4743 2.0064 2.8872 2.4983 4.2599 3.8711 4.752 5.1741 5.7041 5.5254 6.5855 6.4067 6.9367 -3.3047 -4.6848 -5.6086 -6.9699 -6.9187 -6.5437 -5.2553 -5.1896 -4.2496 -5.3331 -5.3011 -3.3998 -3.4803 0.401 -1.5433 -1.6395 -0.6649 2.5187 1.8309 4.2543 5.8192 5.4407 5.1213 6.9982 6.6803 7.6229 -0.047 0.7393 0.9608 1.7966 2.1539 0.3336 1.3296 1.5906 2.0069 0.9992 -1.106 0.4792 -2.1062 -2.5637 -2.5774 0.8443 -3.4926 -3.5062 1.5846 -3.9638 1.7514 0.7394 2.9271 0.9031 3.0909 2.0789 -0.1462 -0.1593 -1.1447 -1.1709 -2.1562 -2.1693 0.3504 2.2834 0.9826 2.3766 0.688 2.1191 2.9884 0.0492 1.3816 -1.3024 -1.2828 -2.2303 -2.227 0.2605 -3.8537 -3.8728 -4.6879 -0.189 3.7309 4.0067 2.223 0.6113 -1.1495 -1.1812 -2.9338 -2.9569 -2.3318 -0.7836 -0.4712 0.5746 1.0598 0.5632 1.0892 0.0853 -1.2656 -1.7762 0.5423 -1.2672 0.5625 -0.6354 1.7798 -0.7104 -0.6163 1.799 0.2817 0.6009 0.4709 0.0894 1.0377 0.2745 1.2229 0.8414 -0.1212 -1.4113 0.7873 -1.7931 0.4055 -0.8847 1.2644 1.2998 2.0394 0.4654 -0.0345 -1.996 -1.1625 -2.0375 -2.6941 -0.3122 1.428 -1.5914 2.7203 -1.5337 -1.5493 2.7468 0.6159 -0.3436 1.3394 1.6634 0.9926 -2.132 1.7969 -2.7977 1.1127 -1.1819 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E472400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.2179 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.45 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10663805383087164644 10391435 84 18412542125000234714 10864689 126 18338515219236726698 11135609 99 18335979763394605410 11370993 144 18340486784696367849 11524674 6 18342737390989693423 12422481 6 16917073235436150772 12643181 29 18408884019259443578 12655364 131 16271096903616323902 13135754 10 17605000393572977299 1361 87 18341626923169331638 13782708 43 18339360876532302903 14400156 162 18263094245046851657 14444916 359 18262526901362738171 14856354 85 16081094770856190537 14910302 57 18187639258356732932 15001296 14 18118679065842016042 15230672 131 18041556923852155154 15274700 259 17606662653580433813 15361156 5 18343303695275591380 15392192 29 18130804317486156182 15927050 60 18409720743630069263 16067689 134 17694230967071854353 19301679 30 17829614207683581731 19315958 150 18194686097431000705 19958102 18 18260818332738074879 21279426 13 18410854365069789536 23516275 137 17680447562536290106 23559900 14 18412541046235923920 25019877 29 12757445912009398305 32027 91 18342455933350633072 3383291 50 18130783460719545095 3729539 64 18190737531631457138 4015057 19 17916855937221021945 4058900 60 17899130521348813925 4073 2 18338793550376602184 44062 13 18334577979249787386 4435113 14 18264507207556762310 508706 21 18188206623431494187 5265222 85 18113908168739667159 6371380 46 18338795620044338881 6695519 79 17194605625363583792 70251023 43 17337289223767478655 8863177 126 18339366361537608818 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 632.75 17.55 4.44 1.66 16.73 3.22 0.39 1.74 3.52 -1.09 -1.73 -0.43 0.22 3.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1388.773 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 247 190 330 270 276 260 252 88 147 185 282 134 91 42 136 303 107 10 36 218 224 93 204 47 202 243 197 323 223 173 314 28 110 124 196 259 55 184 24 195 117 96 20 97 63 166 228 242 138 159 221 132 2 307 301 240 119 4 222 61 99 54 157 189 41 212 155 127 250 203 21 225 164 326 287 321 130 100 194 137 281 133 74 52 102 257 92 182 208 248 295 310 210 265 180 230 38 290 299 131 327 120 332 302 69 211 251 207 200 82 306 154 217 317 103 285 17 57 71 113 90 322 162 241 280 186 140 151 277 83 129 319 34 76 56 153 115 26 293 45 101 253 126 109 75 141 156 313 192 59 279 70 150 205 288 214 9 320 178 32 13 22 318 234 148 53 135 291 6 139 67 333 273 65 238 170 261 44 174 16 231 324 244 31 315 199 266 289 5 167 215 168 284 193 123 297 104 233 305 308 114 209 219 50 105 328 122 80 14 46 94 183 143 60 254 309 78 275 175 176 23 220 11 73 142 116 146 149 145 267 72 85 262 286 245 237 98 79 256 206 198 331 274 18 169 179 236 335 171 304 62 95 177 181 12 278 213 68 163 235 263 121 255 272 316 187 229 298 81 258 89 160 165 232 58 269 216 239 246 3 84 27 51 49 249 77 29 43 312 19 125 227 191 86 268 8 15 87 283 325 334 118 226 144 40 33 48 311 158 35 294 64 25 152 300 37 111 201 66 106 172 7 30 329 108 296 128 292 264 112 188 161 336 271 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.57 10 0.3 11 0.14 12 0.64 13 -0.14 14 -0.15 15 -0.15 16 -0.3 17 -0.15 18 -0.15 19 0.17 2 -0.66 20 -0.15 21 0.05 22 -0.15 23 -0.15 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 0.56 30 -0.15 31 -0.15 32 -0.15 4 -0.42 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.23 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 5 3 4 5 16 19 rings 6 13 14 15 17 18 20 rings 6 2 6 7 8 9 10 rings 6 21 22 23 24 25 26 rings 6 27 28 29 30 31 32 rings 32 1 0 1 0 0 0 0 1 1