235321 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 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 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 26 26 26 27 27 27 28 28 28 29 29 29 10 13 11 12 8 37 20 26 21 27 24 28 25 29 9 10 12 11 13 30 14 31 15 32 33 34 35 36 16 17 18 19 20 38 22 39 21 40 23 41 24 25 24 42 25 43 44 45 46 47 48 49 50 51 52 53 54 55 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 1 2 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 3 9 10 12 3 1 9 8 11 13 30 3 1 10 1 8 14 31 3 1 11 2 9 15 32 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 0.5876 -0.6898 0.9814 5.9756 -6.1031 6.5329 -6.5899 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1.1514 1.9647 -0.6024 -2.0755 -0.7631 -0.2458 -1.4035 -0.79 2.2776 -0.8135 2.2209 2.1299 2.4024 2.2471 -2.5674 -1.3025 -2.5103 0.3045 -1.0712 0.6201 -1.2745 -0.1441 0.0212 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003973900000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.7133 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.328 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 9871453323150484258 10670039 82 16370441147230924935 10835480 77 18407757045009864693 117089 54 17836654020603231678 11796584 16 17168150057059747728 12236239 1 16774078466266453037 12403259 118 17202771380479735824 12516196 113 18411139151313583976 12596602 18 17489317381536431131 12788726 201 14924225972155181020 13533116 47 18272091566008634362 13782708 43 18260270789064498323 14251751 18 18338523044561677371 14294032 229 15648450014278788725 14341114 328 16272212985485967256 14787075 74 16415763019973583448 14848160 23 18409169900281502858 14849402 71 15051162523201491387 14856354 85 13973958840151185757 15183329 4 15430037655907208003 15475509 8 16081373994805340444 15510800 12 18189075164503247491 17349148 13 17203615891240446501 18335252 114 11602812545165718611 190975 80 17632295735182808427 19377110 9 16200435740805675855 20028762 73 18340210692026926950 20197701 30 18335140886158921587 2026 5 18335702719948847515 20567600 75 18335420153637902141 21130935 74 18342461434629161586 21267235 1 17988933228505886006 21623969 137 18201725050101475750 22393880 68 18040431110165710115 23559900 14 18261392282319389281 23572383 38 18335430053432628434 24771293 8 14404892609883701498 3004659 81 16877670058727152470 3383291 50 17895483630437949699 3459 83 14129053716375112472 392239 28 14764344929714200675 4058900 60 12108051272571136145 4340502 62 18342458166617660082 439807 62 18339365283897093079 465052 167 18273219694575898108 5104073 3 18059018280960642896 5283173 99 18114179675298426101 5718773 13 18339082700586724335 57307002 182 17560221593242155106 6009941 240 18188207603005414589 6442390 28 13398630528710040252 9689198 14 10015578424269646642 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 555.72 18.88 2.26 1.6 0.21 0.91 0.15 8.93 0.97 -0.67 -0.05 0.65 -0.29 2.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1206.194 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 6 146 1 280 541 199 107 217 423 270 397 387 389 364 353 72 58 237 175 129 3 533 39 111 189 229 61 341 598 236 395 396 75 167 591 2 382 301 135 417 177 376 94 140 409 456 242 90 560 114 355 219 110 86 267 273 266 250 182 103 102 421 59 127 197 56 326 126 258 304 241 602 316 300 42 294 116 216 165 16 240 185 260 546 60 99 134 346 227 276 247 502 347 261 184 92 76 519 208 157 414 118 595 20 40 41 302 572 476 11 125 155 313 561 486 458 214 183 36 171 21 203 13 393 381 311 131 475 518 259 172 79 552 29 510 96 28 356 495 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19 21 23 25 rings 29 4 0 4 0 0 0 0 1 1