90239 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 8 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 4 4 4 5 5 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 14 14 7 13 8 13 10 14 12 23 24 6 9 11 12 15 16 8 9 10 17 11 18 19 20 21 22 25 26 27 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 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 27 1.6343 2.811 1.4819 -4.939 -1.2548 -2.7339 0.801 1.4729 -0.5652 0.8156 -0.5683 -3.495 2.9061 1.6334 -3.0235 -3.0254 -1.0802 -1.1159 -3.2356 -3.2122 3.3372 3.5763 -5.1911 -5.2143 2.1878 0.6541 2.198 -2.3349 -0.235 2.2767 -0.0383 -0.1784 -0.2077 -1.289 -0.0899 -1.3666 1.0975 1.0468 -0.0336 -1.6598 3.0122 -1.1531 0.5797 -2.3195 1.9663 -0.8376 0.9092 -1.8452 -2.0783 0.7052 -0.9092 3.9283 3.2832 2.4278 -0.2358 -0.1167 0.4001 -0.4695 0.4463 0.643 0.0177 0.0856 0.1939 0.3336 0.5158 -0.6785 -0.3195 -0.8158 1.1209 1.3509 0.1353 0.7114 -1.3768 -1.1607 -1.3101 0.44 0.1809 -0.0167 -0.5947 -1.2229 -1.5491 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001607F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.3156 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18267024045005617420 11471102 20 18410854356611775551 12138202 78 18335420179450189597 13380535 76 18193271016816825592 13380536 305 18409450322927896462 14251717 144 18413668015367596143 14648413 74 18262242247339971707 14911166 2 18410299103044797382 14993402 34 18272938197697485814 15219456 202 18189339129387837187 15477762 27 18342172250439212527 16945 1 18411149038412507026 17134986 127 17974575998074178908 18186145 218 18187074045503990741 193761 8 17979641452664883858 20201158 50 18409168788069881971 20473742 2 18334007328298341076 20606313 2 18409727348455690535 20645477 70 18412541037951638919 20671657 53 18340488842202155927 20708731 107 18411981385984377221 21524375 3 17756982681186055896 21639500 275 18339635750186289213 221490 88 18337957917060038459 2334 1 17907865350535297698 23402539 116 18198055872615373558 23402655 69 18341324505910557701 241688 4 18050577239862437658 25 1 18336265759636690957 2748010 2 18124035633109918930 3060560 45 18341607101357203407 3071541 12 18339369655139552680 3071541 158 18334579031516645116 3071541 37 18337394957988817556 58734987 36 18409445847614262991 7364860 26 18342738554566900248 81228 2 17833843672400863800 84936 182 18059292200974296513 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 265.52 5.56 2.56 0.79 7.38 1.47 0.02 -0.81 1.37 -2.83 0.46 0.2 0.16 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 563.552 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 149.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 10 6 9 7 5 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 0.08 11 -0.15 12 0.27 13 0.56 14 0.28 17 0.15 18 0.15 2 -0.36 23 0.36 24 0.36 3 -0.36 4 -0.99 5 -0.14 6 0.14 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 1 2 7 8 13 rings 6 5 7 8 9 10 11 rings 14 0 0 0 0 0 0 0 1 1