1614 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 8 8 7 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 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 11 12 13 13 8 13 10 13 5 23 24 5 6 14 15 11 16 7 9 8 17 10 12 18 12 19 20 21 22 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 5 3 4 11 16 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 2.3146 3.2505 -4.5175 -2.2019 -3.1151 -0.7517 0.0508 1.3856 -0.2055 1.92 -2.773 1.1494 3.4936 -2.34 -2.5233 -3.0098 -0.3516 -0.8348 -3.5004 -2.7755 -1.7927 1.5743 -4.7598 -4.6438 3.8795 4.2538 -1.5814 0.5007 -0.0487 0.3543 -0.0376 0.429 -0.7071 -0.5889 1.6438 0.6001 -1.4166 1.7364 -0.884 -0.3549 1.3251 0.7015 -1.6516 2.5248 -1.7147 -2.1859 -1.4186 2.671 0.8579 -0.7276 -1.3888 -0.9334 0.316 -0.4564 0.0383 0.7974 -0.388 0.4539 0.5823 0.2529 0.0033 -0.1881 -0.9523 -0.3239 -0.1354 1.6259 1.1999 -1.1912 0.9323 -0.0974 -1.7167 -0.1721 -1.4388 -0.6719 0.4364 0.7885 -1.0285 0.6527 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000064E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.9161 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18041567914535841364 11401426 45 18408598175942049920 11471102 20 18333731329547461213 11769659 78 18130499799181850679 14128692 85 18272367607076047673 14251717 144 18408885152624082678 14350558 41 17561371659869889486 14576447 43 18269267022956632855 14911166 2 18259994777196225006 14993402 34 18342461443171233494 15477762 27 18409448115436071135 15757776 16 18335697239221423962 16945 1 18261122888985039696 18186145 218 17385438821705442507 19422 9 18342459296315404303 200 152 18411134706254242162 20201158 50 18186524297515269962 20645477 70 18409448072724073927 21119208 17 18413107260400789591 221490 88 18118692251438833683 232386 152 17489303135430090157 23402539 116 18336539439706617302 23402655 69 18335419050021354045 25 1 17822004277443366771 2748010 2 17829909967863202688 53812654 25 18271515451357841690 581208 293 18410008871009526240 63268167 104 18408605880944625945 7364860 26 18129940220830842224 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 250.81 6.24 1.58 0.82 3.12 0.19 0.01 -1.73 0.87 -0.49 0.17 0.26 -0.07 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 532.5 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 141.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 9 8 3 4 11 5 10 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 0.08 12 -0.15 13 0.56 17 0.15 18 0.15 2 -0.36 22 0.15 23 0.36 24 0.36 3 -0.99 4 0.14 5 0.27 6 -0.14 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 1 2 8 10 13 rings 6 6 7 8 9 10 12 rings 13 1 0 1 0 0 0 0 1 1