8651 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 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 2 3 3 3 4 4 4 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 5 6 5 7 9 6 8 10 6 11 17 12 18 13 19 14 20 15 21 16 22 15 23 16 24 25 26 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 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 -0.5791 0.6114 -1.7405 1.7581 -0.6138 0.6187 -1.6956 1.6769 -2.8663 2.8728 -2.7762 2.7506 -3.9471 3.9466 -3.9019 3.8853 -0.8377 0.8118 -2.9221 2.9379 -2.7417 2.7036 -4.8238 4.8304 -4.7433 4.7214 1.9719 1.9754 0.3123 0.299 1.182 1.1955 -0.5317 -0.5496 0.3222 0.335 -1.3659 -1.3942 -0.512 -0.5096 -1.3561 -1.3742 -0.5656 -0.5901 0.9717 1.0013 -2.023 -2.0671 -0.5047 -0.4942 -2.0055 -2.0316 -1.3892 1.375 -0.1399 0.1346 -0.4379 0.4336 0.9698 -0.9532 -0.9634 0.9506 1.256 -1.2353 -0.6771 0.6684 0.4326 -0.4246 1.6347 -1.6065 -1.833 1.8057 2.1202 -2.0866 -1.3181 1.2995 0.6554 -0.6443 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000021CB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.034 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 17385728014722495149 10618630 7 18412268319843318126 10751810 167 16515401880785669619 11127187 94 17749108894152429655 11471102 22 17846777403851030024 11543360 7 16950573194107238446 11582403 64 16104920091949304033 12251169 10 15769776853174312291 12363563 72 18408890637149801991 12892183 10 15769780138819382754 13296908 3 18410573985151496615 13544653 18 18344148081249881926 14115302 16 17167861963095399615 14252887 29 17847063272722008110 14386348 63 18410573989452056971 15375358 24 18410845568823786347 15375462 478 16343988000645507713 15422964 175 18059861606257573902 16752209 62 17096347515502104389 16945 1 17988363783533433521 17834072 14 18410569587104946531 18186145 218 12179846099934537250 19141452 34 18342176700542484311 19862831 5 15647052668117093539 200 152 17417801842931394535 20201158 50 18411135818492782650 20279233 1 18410572889940351235 20281407 28 18408888425331165922 20281475 54 18410582781244486343 20374829 77 18259979375369888835 20645476 183 15213293141064282915 20645477 70 18269824458382613871 20671657 53 17967255295126774628 20871999 31 17530966882307347871 21061003 4 17989485208327012000 21069387 34 18199741613388586567 21119208 17 15647049356692208971 22721475 48 18410581686027845346 23382010 3 14274027683151370825 23402539 116 17676759890677754836 23403322 49 18334012752863647842 23557571 272 18187072932749401964 23559900 14 18113607959822441024 276578 36 12247685954610060996 3082319 5 15646774504565631247 3729539 64 17979096078272312284 4028521 119 7925916971661438551 474 4 15911328070871866730 7097593 13 14404905735145398254 7364860 26 17900267703939869733 77492 1 15769768091446446112 81228 2 18265057924852351081 83771 10 18202567258986309396 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 317.53 7.49 1.73 1.33 0.06 0.41 0 -4.22 -0.03 -0.03 0.01 0.03 0.05 1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 690.583 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 172.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 14 12 10 11 13 7 6 8 3 5 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 0.09 4 0.09 5 0.48 6 0.48 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 1 acceptor 1 2 acceptor 6 3 7 9 11 13 15 rings 6 4 8 10 12 14 16 rings 16 0 0 0 0 0 0 0 1 1