667169 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 7 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 7 7 8 8 9 9 11 11 12 12 12 13 14 14 14 15 15 15 7 11 14 8 10 18 5 10 12 6 10 6 8 9 16 17 13 19 13 22 15 20 21 23 24 25 26 27 28 29 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 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 28 29 2.805 -0.3057 -2.5858 -2.1734 -3.7881 -3.5296 2.0954 0.7823 2.8268 -1.6389 3.9779 -2.4739 4.0179 2.3948 -2.4047 0.724 0.6595 -0.0404 2.5363 -3.349 -1.5941 4.6864 4.8178 3.1044 2.384 1.402 -1.5299 -2.3352 -3.295 -0.2073 0.2187 -0.3497 1.6497 0.1986 1.4212 0.5299 1.127 0.5759 0.5485 -0.6331 -1.6959 -0.1598 -0.5021 -2.7216 1.4259 2.0468 -0.7117 1.0828 -1.8882 -1.7615 -1.2332 -0.3269 -1.2004 0.4311 -0.9582 -2.5529 -3.7318 -2.6736 0.7361 -0.1717 -0.3408 0.3907 -0.1168 0.3309 -0.1756 0.1434 -1.3419 -0.0255 0.1691 -0.8418 -1.1237 2.0914 0.2764 1.1961 -0.4428 -0.4845 -2.2518 -1.4734 -1.4892 0.7242 -1.8313 2.5431 2.6598 2.0673 0.9133 -0.1385 0.9124 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A2E2100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.2301 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17203609272310740884 10616163 171 18411423937858162726 10751810 167 18409175423667390022 12346177 29 18202270412464071631 124424 183 16916785141582280032 12500047 106 18201153252409611004 12932764 1 17967524679628297500 13296908 3 17632574980759963780 14144814 61 18408321068678157873 14965852 173 18411702118557507749 15279307 12 18187645777858943947 15375358 24 17418088798027989980 15653759 3 17632576054480682344 15669948 3 18408884057507636079 16752209 62 18338784633844770473 18186145 218 16298391270911682184 18522851 12 18113336405576885250 18915474 69 18260268581461773286 19049666 15 16987728882996410332 19107657 162 18059858402048629230 19422 9 18260833730280090678 20279233 1 17060338522070914204 20645476 183 18041000639740178767 20645477 70 15864341411831259074 20681677 155 18411424981687585720 20715346 28 17275098461813174752 21618674 57 17131559318877259979 21634736 98 18117000098848627630 21639500 275 16371009650134084500 22485316 2 18413107251900564772 2255824 54 17822296824962051508 23402539 116 18131344186269933389 23402655 69 17530964657588330156 23559900 14 18131069316841906932 23598291 2 18041287659065988589 53748568 43 18040436585642506858 603831 33 17821444656015870196 6049 1 17489307541855584816 74978 22 18409728495148888877 77492 1 18040995133338793728 81228 2 17201940140672194616 8809292 202 18343868831034627535 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 278.81 7.96 1.82 1.25 0.89 0.99 -0.38 0.85 0.89 -2.35 -0.11 1.31 0.22 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 578.35 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 37 50 52 22 41 29 4 32 45 49 19 25 36 54 30 40 28 51 53 18 35 23 43 34 33 21 16 42 48 38 7 20 11 10 27 3 8 26 24 39 6 47 17 44 5 13 55 9 14 15 2 46 31 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 0.05 10 0.27 11 -0.3 12 0.26 13 -0.15 14 0.26 18 0.4 19 0.15 2 -0.85 22 0.15 23 0.15 3 0.31 4 -0.34 5 -0.42 7 -0.33 8 0.55 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 2 donor 4 2 3 4 10 cation 5 1 7 9 11 13 rings 5 3 4 5 6 10 rings 15 0 0 0 0 0 0 0 1 3